LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.52 3.52 3.52 Created orthogonal box = (0 0 0) to (4.3111 2.48902 117.872) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.74814 4.97803 6.09682 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 1 1 28 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) = 4.41 | 4.41 | 4.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -514.56064 -514.56064 1408.4354 -1668.5078 -1668.5078 7562.3219 -514.56064 0 100 -515.09255 -515.09255 49.493189 309.23601 274.64961 -435.40604 -515.09255 0 200 -515.11662 -515.11662 12.966905 12.417756 60.656984 -34.174023 -515.11662 0 300 -515.11816 -515.11816 -24.620174 -25.237369 12.261246 -60.884399 -515.11816 0 400 -515.1184 -515.1184 -25.495106 -32.668188 -12.22956 -31.587569 -515.1184 0 500 -515.90098 -515.90098 120.81353 275.54872 336.59217 -249.70029 -515.90098 0 600 -515.99785 -515.99785 -103.3324 -222.84083 249.72442 -336.88078 -515.99785 0 700 -516.04239 -516.04239 -39.14761 -0.58169867 -133.38084 16.519708 -516.04239 0 800 -516.06084 -516.06084 342.31118 641.76545 61.365471 323.80263 -516.06084 0 900 -516.0718 -516.0718 -19.228 -6.556583 20.748313 -71.87573 -516.0718 0 1000 -516.07313 -516.07313 -46.984744 -48.123655 -80.445168 -12.38541 -516.07313 0 1100 -516.0749 -516.0749 28.365383 -77.03691 73.621708 88.51135 -516.0749 0 1200 -516.07587 -516.07587 9.2347693 -37.33371 64.420422 0.6175959 -516.07587 0 1300 -516.07655 -516.07655 -26.055775 -34.866654 -11.423688 -31.876985 -516.07655 0 1400 -516.07668 -516.07668 -9.3983447 -20.284361 9.8529314 -17.763604 -516.07668 0 1500 -516.07677 -516.07677 12.128319 19.768744 10.195576 6.4206362 -516.07677 0 1600 -516.07684 -516.07684 -6.765474 10.125182 6.475305 -36.896909 -516.07684 0 1700 -516.07686 -516.07686 23.850817 20.587792 24.63642 26.328239 -516.07686 0 1800 -516.07689 -516.07689 6.7358393 16.540231 0.31316261 3.3541239 -516.07689 0 1900 -516.07689 -516.07689 4.4148659 6.229011 7.8723654 -0.85677881 -516.07689 0 2000 -516.07689 -516.07689 -1.678093 -1.5004666 -2.4661021 -1.0677103 -516.07689 0 2100 -516.07689 -516.07689 -0.27881082 -0.50586139 -0.590756 0.26018492 -516.07689 0 2200 -516.07689 -516.07689 0.68709975 0.63593792 1.3304373 0.094924059 -516.07689 0 2300 -516.07689 -516.07689 0.067841638 0.050872482 0.083720496 0.068931936 -516.07689 0 2400 -516.07689 -516.07689 0.033845859 0.014795167 0.030555902 0.05618651 -516.07689 0 2500 -516.07689 -516.07689 0.00043854071 -0.014099224 0.017241888 -0.0018270421 -516.07689 0 2600 -516.07689 -516.07689 5.9184749e-06 2.1351939e-05 2.9490245e-05 -3.3086759e-05 -516.07689 0 2700 -516.07689 -516.07689 0.0003440452 0.00074324461 -3.3986221e-06 0.00029228961 -516.07689 0 2800 -516.07689 -516.07689 1.7165916e-06 9.4950211e-06 -8.6800169e-06 4.3347708e-06 -516.07689 0 2900 -516.07689 -516.07689 1.7125704e-06 3.8553282e-06 -4.6866083e-07 1.7510439e-06 -516.07689 0 3000 -516.07689 -516.07689 -7.8708778e-08 -2.3489246e-07 -3.9648989e-07 3.9525602e-07 -516.07689 0 3038 -516.07689 -516.07689 -1.8551695e-07 -2.1738657e-07 -1.2789087e-07 -2.1127342e-07 -516.07689 0 Loop time of 5.6616 on 1 procs for 3038 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 = -514.560644765 -516.076892257 -516.076892257 Force two-norm initial, final = 6.91127 2.71512e-10 Force max component initial, final = 5.96995 1.72048e-10 Final line search alpha, max atom move = 1 1.72048e-10 Iterations, force evaluations = 3038 6077 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5499 | 4.5499 | 4.5499 | 0.0 | 80.36 Neigh | 0.59905 | 0.59905 | 0.59905 | 0.0 | 10.58 Comm | 0.15044 | 0.15044 | 0.15044 | 0.0 | 2.66 Output | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3615 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4969 ave 4969 max 4969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27910 ave 27910 max 27910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27910 Ave neighs/atom = 240.603 Neighbor list builds = 892 Dangerous builds = 520 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3038 -514.51685 -514.51685 1552.8959 3679.4068 -6289.2438 7268.5248 -514.51685 0 3100 -515.66134 -515.66134 -736.62832 1422.5967 -1160.8085 -2471.6731 -515.66134 0 3200 -515.94151 -515.94151 -331.86161 -1159.6084 466.50906 -302.48544 -515.94151 0 3300 -516.02111 -516.02111 742.22486 1083.761 814.74641 328.16718 -516.02111 0 3400 -516.05473 -516.05473 110.06229 181.80435 -127.01352 275.39605 -516.05473 0 3500 -516.06419 -516.06419 -68.319993 -181.7714 -118.96485 95.77626 -516.06419 0 3600 -516.06579 -516.06579 1.2959862 -52.849228 34.444887 22.2923 -516.06579 0 3700 -516.06646 -516.06646 -9.2132555 -40.698054 3.0931629 9.9651248 -516.06646 0 3800 -516.06679 -516.06679 12.845699 6.5694159 18.203571 13.764112 -516.06679 0 3900 -516.06705 -516.06705 -32.601281 -2.0443623 29.232148 -124.99163 -516.06705 0 4000 -516.06716 -516.06716 -3.2149672 0.24622817 -0.42859246 -9.4625374 -516.06716 0 4100 -516.06719 -516.06719 -0.96791051 -6.2779251 2.8876619 0.48653164 -516.06719 0 4200 -516.06722 -516.06722 -6.859127 -9.0994992 -11.297382 -0.18049952 -516.06722 0 4300 -516.06723 -516.06723 2.9021367 4.6682865 3.6347309 0.40339258 -516.06723 0 4400 -516.06723 -516.06723 1.7058733 0.00059496408 2.7354864 2.3815385 -516.06723 0 4500 -516.06723 -516.06723 2.0219746 5.7937656 3.6931452 -3.420987 -516.06723 0 4600 -516.06723 -516.06723 -0.81499103 0.1330103 -1.4315934 -1.14639 -516.06723 0 4700 -516.06723 -516.06723 -0.57673637 0.20688256 -2.0807183 0.14362661 -516.06723 0 4800 -516.06723 -516.06723 -0.23890788 -0.22998349 -0.14845675 -0.33828339 -516.06723 0 4900 -516.06723 -516.06723 -0.11140202 0.7594716 0.40438546 -1.4980631 -516.06723 0 5000 -516.06723 -516.06723 -0.36800025 -0.33617 -0.28398924 -0.48384152 -516.06723 0 5100 -516.06723 -516.06723 -0.0021344222 0.0071994062 -0.012738658 -0.00086401503 -516.06723 0 5200 -516.06723 -516.06723 0.00095808512 0.0024641476 -0.0023277922 0.0027379 -516.06723 0 5300 -516.06723 -516.06723 -0.00019462292 -0.00032546282 -6.5119958e-05 -0.00019328598 -516.06723 0 5398 -516.06723 -516.06723 1.6301155e-07 -1.9425539e-06 2.2911715e-06 1.40417e-07 -516.06723 0 Loop time of 4.45295 on 1 procs for 2360 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.516850031 -516.067232767 -516.067232767 Force two-norm initial, final = 8.6163 9.50897e-09 Force max component initial, final = 5.73852 1.81333e-09 Final line search alpha, max atom move = 1 1.81333e-09 Iterations, force evaluations = 2360 4719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6143 | 3.6143 | 3.6143 | 0.0 | 81.17 Neigh | 0.40499 | 0.40499 | 0.40499 | 0.0 | 9.09 Comm | 0.12151 | 0.12151 | 0.12151 | 0.0 | 2.73 Output | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3116 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27934 ave 27934 max 27934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27934 Ave neighs/atom = 240.81 Neighbor list builds = 577 Dangerous builds = 304 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5398 -516.06723 -516.06723 1.6301146e-07 -1.9424946e-06 2.2911875e-06 1.4034156e-07 -516.06723 0 5400 -516.06723 -516.06723 3.9863497e-05 5.2712957e-05 2.7760835e-05 3.91167e-05 -516.06723 0 5500 -516.06723 -516.06723 -1.8282768e-08 4.0283669e-08 -1.8448364e-08 -7.668361e-08 -516.06723 0 5516 -516.06723 -516.06723 4.2805826e-09 -1.7288826e-09 4.7006722e-09 9.8699582e-09 -516.06723 0 Loop time of 0.18497 on 1 procs for 118 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 = -516.067232767 -516.067232767 -516.067232767 Force two-norm initial, final = 7.47445e-09 1.25811e-11 Force max component initial, final = 1.80895e-09 7.79257e-12 Final line search alpha, max atom move = 1 7.79257e-12 Iterations, force evaluations = 118 236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16563 | 0.16563 | 0.16563 | 0.0 | 89.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0044107 | 0.0044107 | 0.0044107 | 0.0 | 2.38 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.02 Modify | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.07 Other | | 0.01476 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27928 ave 27928 max 27928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27928 Ave neighs/atom = 240.759 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 : 5516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5516 -516.05082 -516.05082 18.511991 -596.17824 579.21423 72.49999 -516.05082 0 5600 -516.05098 -516.05098 1.2745094 -0.6864551 0.27064999 4.2393332 -516.05098 0 5700 -516.05098 -516.05098 0.59895957 2.2283779 0.24114515 -0.67264436 -516.05098 0 5800 -516.05098 -516.05098 0.267669 -0.42008592 0.67218827 0.55090465 -516.05098 0 5900 -516.05098 -516.05098 0.015613692 0.0039945874 -0.003886456 0.046732945 -516.05098 0 6000 -516.05098 -516.05098 0.00010194178 0.0015127861 -8.41116e-05 -0.0011228491 -516.05098 0 6097 -516.05098 -516.05098 -6.8015157e-06 -3.3960026e-06 -5.1791073e-06 -1.1829437e-05 -516.05098 0 Loop time of 0.96031 on 1 procs for 581 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.050824395 -516.050983313 -516.050983313 Force two-norm initial, final = 0.659195 1.16572e-08 Force max component initial, final = 0.470697 9.33949e-09 Final line search alpha, max atom move = 1 9.33949e-09 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85613 | 0.85613 | 0.85613 | 0.0 | 89.15 Neigh | 0.0068603 | 0.0068603 | 0.0068603 | 0.0 | 0.71 Comm | 0.02338 | 0.02338 | 0.02338 | 0.0 | 2.43 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.01 Modify | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.07 Other | | 0.07317 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27911 ave 27911 max 27911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27911 Ave neighs/atom = 240.612 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 : 6097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6097 -516.00787 -516.00787 52.058018 -601.77927 564.91068 193.04264 -516.00787 0 6100 -516.00802 -516.00802 -14.613892 -92.649585 -62.696224 111.50413 -516.00802 0 6200 -516.00813 -516.00813 -5.7078912 -9.3936306 1.4957136 -9.2257565 -516.00813 0 6300 -516.00813 -516.00813 0.38764076 -0.51710418 -0.020452761 1.7004792 -516.00813 0 6400 -516.00813 -516.00813 -0.58391769 -0.3637367 -0.22548771 -1.1625286 -516.00813 0 6500 -516.00813 -516.00813 0.012460409 0.012886163 -0.0026580505 0.027153114 -516.00813 0 6600 -516.00813 -516.00813 0.00078011349 0.00049304532 0.0015308097 0.00031648543 -516.00813 0 6700 -516.00813 -516.00813 1.8956473e-06 3.4316716e-06 -1.1118403e-05 1.3373673e-05 -516.00813 0 6800 -516.00813 -516.00813 3.8912667e-08 -3.0540175e-07 4.5865245e-07 -3.6512704e-08 -516.00813 0 6864 -516.00813 -516.00813 -2.5190991e-08 -2.5589829e-08 -1.9335796e-08 -3.0647346e-08 -516.00813 0 Loop time of 1.2734 on 1 procs for 767 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 = -516.007868671 -516.008132742 -516.008132742 Force two-norm initial, final = 0.671647 4.31671e-11 Force max component initial, final = 0.475124 2.41962e-11 Final line search alpha, max atom move = 1 2.41962e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1209 | 1.1209 | 1.1209 | 0.0 | 88.02 Neigh | 0.024935 | 0.024935 | 0.024935 | 0.0 | 1.96 Comm | 0.031275 | 0.031275 | 0.031275 | 0.0 | 2.46 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.000911 | 0.000911 | 0.000911 | 0.0 | 0.07 Other | | 0.09518 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27895 ave 27895 max 27895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27895 Ave neighs/atom = 240.474 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 : 6864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6864 -515.94775 -515.94775 86.501874 -550.67308 524.69169 285.48702 -515.94775 0 6900 -515.94812 -515.94812 31.371513 45.488745 36.661695 11.964099 -515.94812 0 7000 -515.94814 -515.94814 -0.21520063 -1.6990384 -0.80106223 1.8544987 -515.94814 0 7100 -515.94814 -515.94814 0.3230159 0.25588712 -0.87660199 1.5897626 -515.94814 0 7200 -515.94814 -515.94814 -0.10423133 -0.52266512 -0.050131275 0.2601024 -515.94814 0 7300 -515.94814 -515.94814 -0.00022529545 -0.00055372104 -0.0011209749 0.0009988096 -515.94814 0 7400 -515.94814 -515.94814 -1.8078752e-05 -1.8462889e-05 -1.9887655e-05 -1.5885711e-05 -515.94814 0 7500 -515.94814 -515.94814 6.9550943e-09 1.567627e-08 5.7913929e-09 -6.0238055e-10 -515.94814 0 7517 -515.94814 -515.94814 -2.0022752e-08 1.8779731e-08 -1.8100131e-08 -6.0747856e-08 -515.94814 0 Loop time of 1.14076 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 = -515.947751769 -515.948136009 -515.948136009 Force two-norm initial, final = 0.646438 5.68083e-11 Force max component initial, final = 0.434787 4.79617e-11 Final line search alpha, max atom move = 1 4.79617e-11 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99669 | 0.99669 | 0.99669 | 0.0 | 87.37 Neigh | 0.027511 | 0.027511 | 0.027511 | 0.0 | 2.41 Comm | 0.028342 | 0.028342 | 0.028342 | 0.0 | 2.48 Output | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.04 Modify | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 0.07 Other | | 0.087 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5649 ave 5649 max 5649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27911 ave 27911 max 27911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27911 Ave neighs/atom = 240.612 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 : 7517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7517 -515.88005 -515.88005 122.70056 -447.53243 461.72207 353.91202 -515.88005 0 7600 -515.88052 -515.88052 -7.3373675 0.23864713 10.858087 -33.108837 -515.88052 0 7700 -515.88052 -515.88052 -0.59825265 0.010344948 0.29713402 -2.1022369 -515.88052 0 7800 -515.88052 -515.88052 0.64556749 0.48942445 0.13486744 1.3124106 -515.88052 0 7900 -515.88052 -515.88052 0.0082440616 -0.45208957 0.20798767 0.26883408 -515.88052 0 7977 -515.88052 -515.88052 0.020597292 0.020828668 0.022198402 0.018764805 -515.88052 0 Loop time of 0.792285 on 1 procs for 460 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.880049781 -515.880520948 -515.880520948 Force two-norm initial, final = 0.586954 3.89662e-05 Force max component initial, final = 0.364574 1.75259e-05 Final line search alpha, max atom move = 1 1.75259e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69609 | 0.69609 | 0.69609 | 0.0 | 87.86 Neigh | 0.016801 | 0.016801 | 0.016801 | 0.0 | 2.12 Comm | 0.01938 | 0.01938 | 0.01938 | 0.0 | 2.45 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.07 Other | | 0.05936 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5659 ave 5659 max 5659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 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 : 7977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7977 -515.81349 -515.81349 155.47946 -308.28651 380.27725 394.44765 -515.81349 0 8000 -515.81394 -515.81394 -14.833993 -22.054881 -19.028373 -3.4187268 -515.81394 0 8100 -515.81399 -515.81399 1.5349308 1.1601639 1.3184873 2.1261412 -515.81399 0 8200 -515.81399 -515.81399 1.2992632 0.36507652 1.1209041 2.4118089 -515.81399 0 8300 -515.81399 -515.81399 0.50952357 0.73192412 0.37899059 0.417656 -515.81399 0 8400 -515.81399 -515.81399 -0.40326297 -0.52920648 -0.26196669 -0.41861575 -515.81399 0 8500 -515.81399 -515.81399 -0.0011386523 0.0068332875 -0.0069249445 -0.0033242999 -515.81399 0 8600 -515.81399 -515.81399 -0.00011857715 -0.00071843273 0.00080171298 -0.0004390117 -515.81399 0 8700 -515.81399 -515.81399 -1.9960942e-05 -1.990344e-05 -2.101992e-05 -1.8959468e-05 -515.81399 0 8760 -515.81399 -515.81399 3.6479185e-08 5.6927249e-08 -4.4300434e-09 5.694035e-08 -515.81399 0 Loop time of 1.33202 on 1 procs for 783 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 = -515.8134918 -515.813986508 -515.813986508 Force two-norm initial, final = 0.50548 6.3934e-11 Force max component initial, final = 0.311477 4.49642e-11 Final line search alpha, max atom move = 1 4.49642e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1708 | 1.1708 | 1.1708 | 0.0 | 87.89 Neigh | 0.027245 | 0.027245 | 0.027245 | 0.0 | 2.05 Comm | 0.033298 | 0.033298 | 0.033298 | 0.0 | 2.50 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00090265 | 0.00090265 | 0.00090265 | 0.0 | 0.07 Other | | 0.09962 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27959 ave 27959 max 27959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27959 Ave neighs/atom = 241.026 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 : 8760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8760 -515.75517 -515.75517 171.88535 -167.17058 284.37421 398.45241 -515.75517 0 8800 -515.75558 -515.75558 -21.745789 -7.2264068 -8.2800352 -49.730924 -515.75558 0 8900 -515.75561 -515.75561 -0.056319212 0.32905216 -0.35374082 -0.14426897 -515.75561 0 9000 -515.75561 -515.75561 -0.37461826 -0.48247261 -0.25362 -0.38776216 -515.75561 0 9100 -515.75561 -515.75561 0.13484127 0.2506709 0.11982628 0.034026632 -515.75561 0 9171 -515.75561 -515.75561 -0.021455318 -0.0068204118 -0.017064428 -0.040481114 -515.75561 0 Loop time of 0.723037 on 1 procs for 411 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 = -515.755171671 -515.75560962 -515.75560962 Force two-norm initial, final = 0.417585 4.14626e-05 Force max component initial, final = 0.314671 3.19686e-05 Final line search alpha, max atom move = 1 3.19686e-05 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63218 | 0.63218 | 0.63218 | 0.0 | 87.43 Neigh | 0.01811 | 0.01811 | 0.01811 | 0.0 | 2.50 Comm | 0.017932 | 0.017932 | 0.017932 | 0.0 | 2.48 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00047255 | 0.00047255 | 0.00047255 | 0.0 | 0.07 Other | | 0.05425 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27920 ave 27920 max 27920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27920 Ave neighs/atom = 240.69 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 : 9171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9171 -515.71035 -515.71035 154.64095 -73.9172 176.69141 361.14863 -515.71035 0 9200 -515.71062 -515.71062 -2.2478284 -1.5860789 -1.375109 -3.7822972 -515.71062 0 9300 -515.71065 -515.71065 -0.96460394 -1.3366739 -0.81870982 -0.73842808 -515.71065 0 9400 -515.71065 -515.71065 -0.20742034 0.28512505 -0.39798373 -0.50940235 -515.71065 0 9500 -515.71065 -515.71065 0.00025134041 0.019738156 -0.024841476 0.0058573416 -515.71065 0 9600 -515.71065 -515.71065 -5.727599e-07 4.4620449e-07 2.3842845e-06 -4.5487687e-06 -515.71065 0 9688 -515.71065 -515.71065 3.1476823e-09 -1.5592922e-09 -1.6517842e-09 1.2654123e-08 -515.71065 0 Loop time of 0.918178 on 1 procs for 517 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.710346049 -515.710652087 -515.710652087 Force two-norm initial, final = 0.329764 1.96869e-11 Force max component initial, final = 0.285243 9.99429e-12 Final line search alpha, max atom move = 1 9.99429e-12 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80067 | 0.80067 | 0.80067 | 0.0 | 87.20 Neigh | 0.026054 | 0.026054 | 0.026054 | 0.0 | 2.84 Comm | 0.022597 | 0.022597 | 0.022597 | 0.0 | 2.46 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.07 Other | | 0.06813 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27918 ave 27918 max 27918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27918 Ave neighs/atom = 240.672 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 : 9688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9688 -515.68243 -515.68243 109.2216 -26.354887 62.754473 291.26521 -515.68243 0 9700 -515.68253 -515.68253 -63.907596 -37.922946 -85.410345 -68.389498 -515.68253 0 9800 -515.68258 -515.68258 -2.9217465 -2.891574 -2.4735398 -3.4001257 -515.68258 0 9900 -515.68259 -515.68259 0.010505776 0.045416201 0.031834482 -0.045733355 -515.68259 0 10000 -515.68259 -515.68259 -0.0037314965 -0.0054808214 -0.0032196262 -0.0024940419 -515.68259 0 10100 -515.68259 -515.68259 -4.0724521e-07 1.5295597e-07 1.3833404e-07 -1.5130257e-06 -515.68259 0 10200 -515.68259 -515.68259 2.7875201e-08 1.9331891e-08 6.7872064e-08 -3.5783523e-09 -515.68259 0 10229 -515.68259 -515.68259 -1.5453279e-08 -8.179244e-09 -1.3771209e-08 -2.4409383e-08 -515.68259 0 Loop time of 0.927352 on 1 procs for 541 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.682429605 -515.682585244 -515.682585244 Force two-norm initial, final = 0.239718 2.36066e-11 Force max component initial, final = 0.230071 1.92805e-11 Final line search alpha, max atom move = 1 1.92805e-11 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80761 | 0.80761 | 0.80761 | 0.0 | 87.09 Neigh | 0.027247 | 0.027247 | 0.027247 | 0.0 | 2.94 Comm | 0.023268 | 0.023268 | 0.023268 | 0.0 | 2.51 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00062633 | 0.00062633 | 0.00062633 | 0.0 | 0.07 Other | | 0.06844 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27940 ave 27940 max 27940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27940 Ave neighs/atom = 240.862 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 : 10229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10229 -515.67285 -515.67285 47.525152 -2.7545989 -52.156442 197.4865 -515.67285 0 10300 -515.6729 -515.6729 1.7105646 1.9781869 -1.6118973 4.7654041 -515.6729 0 10400 -515.6729 -515.6729 1.0889189 0.68893019 2.1094875 0.46833895 -515.6729 0 10500 -515.6729 -515.6729 2.666453 3.2759931 3.6021952 1.1211706 -515.6729 0 10600 -515.6729 -515.6729 -0.2292833 -0.26262708 -0.15320404 -0.27201878 -515.6729 0 10700 -515.6729 -515.6729 -0.005011538 0.0042723948 -0.0045151102 -0.014791899 -515.6729 0 10800 -515.6729 -515.6729 -0.0014481153 -0.0067290915 -0.0017872349 0.0041719806 -515.6729 0 10801 -515.6729 -515.6729 0.00012586892 -6.3167889e-06 0.00061060111 -0.00022667756 -515.6729 0 Loop time of 0.980938 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 = -515.672850164 -515.672904145 -515.672904145 Force two-norm initial, final = 0.162512 1.25078e-06 Force max component initial, final = 0.156007 4.82389e-07 Final line search alpha, max atom move = 1 4.82389e-07 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86971 | 0.86971 | 0.86971 | 0.0 | 88.66 Neigh | 0.013181 | 0.013181 | 0.013181 | 0.0 | 1.34 Comm | 0.023927 | 0.023927 | 0.023927 | 0.0 | 2.44 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 0.07 Other | | 0.07331 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 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 : 10801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10801 -515.68116 -515.68116 -18.559564 20.421943 -163.94816 87.847523 -515.68116 0 10900 -515.6812 -515.6812 -2.4342546 -3.4790218 -2.7361148 -1.0876272 -515.6812 0 11000 -515.6812 -515.6812 -0.0063377748 -0.014463329 0.018340911 -0.022890907 -515.6812 0 11100 -515.6812 -515.6812 -0.0025695077 -0.0019495696 0.0011746418 -0.0069335953 -515.6812 0 11200 -515.6812 -515.6812 0.00014547805 0.00016016183 0.00014093105 0.00013534126 -515.6812 0 11267 -515.6812 -515.6812 2.9202722e-09 -2.9768754e-08 2.757141e-08 1.095816e-08 -515.6812 0 Loop time of 0.823245 on 1 procs for 466 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.68115716 -515.681198213 -515.681198213 Force two-norm initial, final = 0.151784 1.23006e-10 Force max component initial, final = 0.129517 3.13356e-11 Final line search alpha, max atom move = 1 3.13356e-11 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7336 | 0.7336 | 0.7336 | 0.0 | 89.11 Neigh | 0.006541 | 0.006541 | 0.006541 | 0.0 | 0.79 Comm | 0.019833 | 0.019833 | 0.019833 | 0.0 | 2.41 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00053048 | 0.00053048 | 0.00053048 | 0.0 | 0.06 Other | | 0.06264 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 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 : 11267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11267 -515.70528 -515.70528 -71.96695 73.70258 -268.3531 -21.250332 -515.70528 0 11300 -515.70539 -515.70539 0.29510818 -0.16217521 -1.7256591 2.7731588 -515.70539 0 11400 -515.70539 -515.70539 -0.004850874 0.039068297 0.045365058 -0.098985977 -515.70539 0 11500 -515.70539 -515.70539 0.0061265538 -0.0039914016 -0.0019743684 0.024345431 -515.70539 0 11600 -515.70539 -515.70539 0.00014933282 0.00022200755 0.0002184942 7.4967091e-06 -515.70539 0 11700 -515.70539 -515.70539 5.889616e-09 -7.2824123e-08 3.4761943e-08 5.5731028e-08 -515.70539 0 11749 -515.70539 -515.70539 5.0662432e-08 1.1583553e-07 3.7706211e-08 -1.5544444e-09 -515.70539 0 Loop time of 0.847674 on 1 procs for 482 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 = -515.705281738 -515.705393997 -515.705393997 Force two-norm initial, final = 0.228168 9.69838e-11 Force max component initial, final = 0.211994 9.14994e-11 Final line search alpha, max atom move = 1 9.14994e-11 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76174 | 0.76174 | 0.76174 | 0.0 | 89.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020563 | 0.020563 | 0.020563 | 0.0 | 2.43 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.07 Other | | 0.06469 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5668 ave 5668 max 5668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27946 ave 27946 max 27946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27946 Ave neighs/atom = 240.914 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 : 11749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11749 -515.74178 -515.74178 -96.459718 180.2035 -361.10003 -108.48262 -515.74178 0 11800 -515.74199 -515.74199 -0.43540781 -3.9000819 2.6957359 -0.10187738 -515.74199 0 11900 -515.742 -515.742 0.41040805 -1.8980896 1.0513299 2.0779838 -515.742 0 11999 -515.742 -515.742 0.014819724 0.04660355 -0.038417111 0.036272734 -515.742 0 Loop time of 0.431704 on 1 procs for 250 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.741779857 -515.741995761 -515.741995761 Force two-norm initial, final = 0.338572 5.93883e-05 Force max component initial, final = 0.285249 3.68081e-05 Final line search alpha, max atom move = 1 3.68081e-05 Iterations, force evaluations = 250 500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.384 | 0.384 | 0.384 | 0.0 | 88.95 Neigh | 0.005136 | 0.005136 | 0.005136 | 0.0 | 1.19 Comm | 0.010244 | 0.010244 | 0.010244 | 0.0 | 2.37 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.01 Modify | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.07 Other | | 0.03196 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5667 ave 5667 max 5667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27990 ave 27990 max 27990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27990 Ave neighs/atom = 241.293 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 : 11999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11999 -515.78567 -515.78567 -99.651331 306.94665 -440.96111 -164.93953 -515.78567 0 12000 -515.78573 -515.78573 131.00073 181.16481 76.009944 135.82743 -515.78573 0 12100 -515.78597 -515.78597 -0.66388473 -0.85392419 0.020938297 -1.1586683 -515.78597 0 12200 -515.78597 -515.78597 0.20442539 -0.24475657 0.32699066 0.53104207 -515.78597 0 12300 -515.78597 -515.78597 0.033503613 -0.037187236 0.02033261 0.11736546 -515.78597 0 12400 -515.78597 -515.78597 0.0030555607 0.0079091693 -0.00016267773 0.0014201904 -515.78597 0 12482 -515.78597 -515.78597 3.8208783e-06 9.2444411e-06 1.303216e-05 -1.0813966e-05 -515.78597 0 Loop time of 0.843291 on 1 procs for 483 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 = -515.785672004 -515.785968217 -515.785968217 Force two-norm initial, final = 0.451374 3.70299e-08 Force max component initial, final = 0.348311 1.0295e-08 Final line search alpha, max atom move = 1 1.0295e-08 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74754 | 0.74754 | 0.74754 | 0.0 | 88.65 Neigh | 0.013328 | 0.013328 | 0.013328 | 0.0 | 1.58 Comm | 0.020021 | 0.020021 | 0.020021 | 0.0 | 2.37 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.07 Other | | 0.06172 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27990 ave 27990 max 27990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27990 Ave neighs/atom = 241.293 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 : 12482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12482 -515.83014 -515.83014 -88.753884 422.51653 -505.24757 -183.53061 -515.83014 0 12500 -515.83041 -515.83041 4.9640084 16.724697 45.027036 -46.859708 -515.83041 0 12600 -515.83045 -515.83045 0.65145507 18.007997 -11.032257 -5.0213739 -515.83045 0 12700 -515.83045 -515.83045 0.25776538 -0.034351142 0.61167207 0.1959752 -515.83045 0 12800 -515.83045 -515.83045 -0.097844966 0.19647254 -0.22877534 -0.2612321 -515.83045 0 12900 -515.83045 -515.83045 0.0043153611 0.0048986945 0.0044787656 0.0035686232 -515.83045 0 13000 -515.83045 -515.83045 -3.1472669e-05 -2.1649003e-05 0.00020380815 -0.00027657715 -515.83045 0 13100 -515.83045 -515.83045 2.0625547e-07 -5.5702851e-07 2.8588651e-07 8.8990842e-07 -515.83045 0 13200 -515.83045 -515.83045 3.9919604e-08 5.1248e-08 3.7375932e-08 3.1134879e-08 -515.83045 0 13218 -515.83045 -515.83045 4.0527323e-09 -5.1016637e-09 3.3507835e-09 1.3909077e-08 -515.83045 0 Loop time of 1.33638 on 1 procs for 736 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.830135708 -515.830449087 -515.830449087 Force two-norm initial, final = 0.545478 1.82149e-11 Force max component initial, final = 0.39906 1.09858e-11 Final line search alpha, max atom move = 1 1.09858e-11 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1656 | 1.1656 | 1.1656 | 0.0 | 87.22 Neigh | 0.038455 | 0.038455 | 0.038455 | 0.0 | 2.88 Comm | 0.032588 | 0.032588 | 0.032588 | 0.0 | 2.44 Output | 0.00042653 | 0.00042653 | 0.00042653 | 0.0 | 0.03 Modify | 0.00094652 | 0.00094652 | 0.00094652 | 0.0 | 0.07 Other | | 0.0984 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28035 ave 28035 max 28035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28035 Ave neighs/atom = 241.681 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 : 13218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13218 -515.86684 -515.86684 -65.096545 512.29571 -549.89004 -157.69531 -515.86684 0 13300 -515.8671 -515.8671 8.0818523 8.1299315 8.5264079 7.5892175 -515.8671 0 13400 -515.8671 -515.8671 0.53944932 1.3771639 -0.48857144 0.72975547 -515.8671 0 13500 -515.8671 -515.8671 0.87703062 0.94292614 1.4692867 0.21887905 -515.8671 0 13600 -515.8671 -515.8671 0.0023073335 0.0017632445 0.0030422335 0.0021165226 -515.8671 0 13700 -515.8671 -515.8671 3.8401323e-08 -3.0123646e-05 2.9567265e-05 6.7158566e-07 -515.8671 0 13788 -515.8671 -515.8671 -1.7918743e-06 -1.572457e-06 -2.0261729e-06 -1.776993e-06 -515.8671 0 Loop time of 1.01432 on 1 procs for 570 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 = -515.866842238 -515.867100609 -515.867100609 Force two-norm initial, final = 0.609468 2.47055e-09 Force max component initial, final = 0.43429 1.60055e-09 Final line search alpha, max atom move = 1 1.60055e-09 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89456 | 0.89456 | 0.89456 | 0.0 | 88.19 Neigh | 0.020513 | 0.020513 | 0.020513 | 0.0 | 2.02 Comm | 0.024333 | 0.024333 | 0.024333 | 0.0 | 2.40 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.07 Other | | 0.07411 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5640 ave 5640 max 5640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28011 ave 28011 max 28011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28011 Ave neighs/atom = 241.474 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 : 13788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13788 -515.88669 -515.88669 -31.558898 562.48141 -570.96624 -86.191866 -515.88669 0 13800 -515.88685 -515.88685 7.4464161 5.2815862 8.9319874 8.1256748 -515.88685 0 13900 -515.88686 -515.88686 -2.1028992 -6.0346741 -1.9357096 1.6616861 -515.88686 0 14000 -515.88686 -515.88686 -0.40553832 -1.1320034 0.63370783 -0.71831936 -515.88686 0 14100 -515.88686 -515.88686 0.65628549 0.55229553 1.1856239 0.23093702 -515.88686 0 14200 -515.88686 -515.88686 0.18351776 0.093559066 0.15096641 0.30602782 -515.88686 0 14300 -515.88686 -515.88686 0.0022093158 0.0036615527 0.00070565262 0.002260742 -515.88686 0 14400 -515.88686 -515.88686 2.672007e-06 -3.7234798e-06 2.2198668e-05 -1.0459168e-05 -515.88686 0 14500 -515.88686 -515.88686 -1.0636238e-07 -1.2926405e-07 -5.3619081e-08 -1.36204e-07 -515.88686 0 14547 -515.88686 -515.88686 1.6122046e-09 -2.7923948e-08 -3.506507e-08 6.7825631e-08 -515.88686 0 Loop time of 1.29475 on 1 procs for 759 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 = -515.886685512 -515.886855921 -515.886855921 Force two-norm initial, final = 0.637433 6.46198e-11 Force max component initial, final = 0.450912 5.35648e-11 Final line search alpha, max atom move = 1 5.35648e-11 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1562 | 1.1562 | 1.1562 | 0.0 | 89.30 Neigh | 0.011225 | 0.011225 | 0.011225 | 0.0 | 0.87 Comm | 0.030596 | 0.030596 | 0.030596 | 0.0 | 2.36 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.00090075 | 0.00090075 | 0.00090075 | 0.0 | 0.07 Other | | 0.09563 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5640 ave 5640 max 5640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28012 ave 28012 max 28012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28012 Ave neighs/atom = 241.483 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 : 14547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14547 -515.88076 -515.88076 8.278039 563.28726 -565.67458 27.221434 -515.88076 0 14600 -515.8809 -515.8809 3.0483825 3.5921282 1.2279066 4.3251126 -515.8809 0 14700 -515.8809 -515.8809 1.3759588 1.2069308 0.94014214 1.9808034 -515.8809 0 14800 -515.8809 -515.8809 0.53762237 0.07228009 0.98672858 0.55385843 -515.8809 0 14900 -515.8809 -515.8809 0.072973404 1.3458235 -0.66435457 -0.46254871 -515.8809 0 15000 -515.8809 -515.8809 -0.0045335261 -0.024882406 0.0044812533 0.0068005738 -515.8809 0 15046 -515.8809 -515.8809 -0.0060263198 -0.0044937267 -0.01062865 -0.0029565831 -515.8809 0 Loop time of 0.867093 on 1 procs for 499 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 = -515.880762938 -515.880897232 -515.880897232 Force two-norm initial, final = 0.630975 9.66219e-06 Force max component initial, final = 0.446721 8.39603e-06 Final line search alpha, max atom move = 1 8.39603e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7792 | 0.7792 | 0.7792 | 0.0 | 89.86 Neigh | 0.0028982 | 0.0028982 | 0.0028982 | 0.0 | 0.33 Comm | 0.019956 | 0.019956 | 0.019956 | 0.0 | 2.30 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.07 Other | | 0.06433 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28010 ave 28010 max 28010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28010 Ave neighs/atom = 241.466 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 : 15046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15046 -515.84149 -515.84149 51.138 511.80511 -533.02028 174.62917 -515.84149 0 15100 -515.84175 -515.84175 -3.3614142 -2.603654 -18.90068 11.420092 -515.84175 0 15200 -515.84175 -515.84175 -2.9322029 -2.6833966 -3.5278438 -2.5853682 -515.84175 0 15300 -515.84175 -515.84175 -0.0042766248 0.0063070879 -0.030831202 0.01169424 -515.84175 0 15400 -515.84175 -515.84175 -0.00050013499 -0.00089907027 -0.00027921869 -0.00032211599 -515.84175 0 15451 -515.84175 -515.84175 0.00078305042 0.00073322422 0.00016190011 0.0014540269 -515.84175 0 Loop time of 0.725345 on 1 procs for 405 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 = -515.841487476 -515.841750613 -515.841750613 Force two-norm initial, final = 0.602656 1.4693e-06 Force max component initial, final = 0.420936 1.14824e-06 Final line search alpha, max atom move = 1 1.14824e-06 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63177 | 0.63177 | 0.63177 | 0.0 | 87.10 Neigh | 0.02339 | 0.02339 | 0.02339 | 0.0 | 3.22 Comm | 0.017502 | 0.017502 | 0.017502 | 0.0 | 2.41 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.07 Other | | 0.0521 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28021 ave 28021 max 28021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28021 Ave neighs/atom = 241.56 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 : 15451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15451 -515.76367 -515.76367 94.880738 413.51927 -474.26102 345.38397 -515.76367 0 15500 -515.76431 -515.76431 -6.0718854 -31.541114 4.5723316 8.7531265 -515.76431 0 15600 -515.76434 -515.76434 -2.4318418 -2.4280873 -3.1279041 -1.739534 -515.76434 0 15700 -515.76434 -515.76434 -0.39685044 -1.5400683 -0.051607308 0.40112428 -515.76434 0 15800 -515.76434 -515.76434 -0.3515276 -0.38187758 -0.31479269 -0.35791253 -515.76434 0 15900 -515.76434 -515.76434 -0.021109091 -0.019581475 -0.019125953 -0.024619847 -515.76434 0 16000 -515.76434 -515.76434 7.0322921e-06 -2.489765e-05 5.369677e-05 -7.7022442e-06 -515.76434 0 16100 -515.76434 -515.76434 2.2730749e-06 3.9466082e-06 -5.9033291e-07 3.4629494e-06 -515.76434 0 16114 -515.76434 -515.76434 -1.0869624e-06 -5.2471861e-06 -6.3081688e-07 2.6171157e-06 -515.76434 0 Loop time of 1.22719 on 1 procs for 663 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 = -515.763670945 -515.764342816 -515.764342816 Force two-norm initial, final = 0.578543 4.76629e-09 Force max component initial, final = 0.37455 4.14366e-09 Final line search alpha, max atom move = 1 4.14366e-09 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0607 | 1.0607 | 1.0607 | 0.0 | 86.43 Neigh | 0.04603 | 0.04603 | 0.04603 | 0.0 | 3.75 Comm | 0.030077 | 0.030077 | 0.030077 | 0.0 | 2.45 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.01 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.07 Other | | 0.08939 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5657 ave 5657 max 5657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28006 ave 28006 max 28006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28006 Ave neighs/atom = 241.431 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 : 16114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16114 -515.64541 -515.64541 138.86846 282.00038 -393.18185 527.78686 -515.64541 0 16200 -515.64684 -515.64684 5.3989497 3.6656692 18.150681 -5.6195013 -515.64684 0 16300 -515.64686 -515.64686 -0.37270089 4.1682201 1.2760392 -6.562362 -515.64686 0 16400 -515.64686 -515.64686 0.0077631842 0.029751011 0.017606662 -0.024068121 -515.64686 0 16500 -515.64686 -515.64686 0.00015609524 0.0011425586 -0.0002987261 -0.00037554676 -515.64686 0 16562 -515.64686 -515.64686 4.3497819e-07 7.6216242e-07 1.3748673e-06 -8.320952e-07 -515.64686 0 Loop time of 0.832499 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 = -515.64540805 -515.646856405 -515.646856405 Force two-norm initial, final = 0.591978 4.8252e-09 Force max component initial, final = 0.416859 1.21279e-09 Final line search alpha, max atom move = 1 1.21279e-09 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71121 | 0.71121 | 0.71121 | 0.0 | 85.43 Neigh | 0.040455 | 0.040455 | 0.040455 | 0.0 | 4.86 Comm | 0.020622 | 0.020622 | 0.020622 | 0.0 | 2.48 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 0.07 Other | | 0.05954 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5658 ave 5658 max 5658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27994 ave 27994 max 27994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27994 Ave neighs/atom = 241.328 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 : 16562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16562 -515.48862 -515.48862 184.19034 137.19217 -295.75567 711.13452 -515.48862 0 16600 -515.49111 -515.49111 -20.891567 -26.428511 -1.3214207 -34.924769 -515.49111 0 16700 -515.49124 -515.49124 -0.63764635 2.5792906 -1.0750109 -3.4172188 -515.49124 0 16800 -515.49125 -515.49125 0.012278581 -0.077036522 0.21211361 -0.098241349 -515.49125 0 16900 -515.49125 -515.49125 0.00035441609 -0.0024117052 0.00029025325 0.0031847002 -515.49125 0 17000 -515.49125 -515.49125 2.2511639e-06 -3.526878e-05 3.9313803e-05 2.7084683e-06 -515.49125 0 17100 -515.49125 -515.49125 5.1033675e-08 3.465308e-07 1.3210042e-07 -3.2553019e-07 -515.49125 0 17128 -515.49125 -515.49125 -7.0797321e-08 -1.6446491e-07 -9.8746007e-08 5.081895e-08 -515.49125 0 Loop time of 1.07309 on 1 procs for 566 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 = -515.488615304 -515.491245921 -515.491245921 Force two-norm initial, final = 0.660998 1.57402e-10 Force max component initial, final = 0.561749 1.29945e-10 Final line search alpha, max atom move = 1 1.29945e-10 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91459 | 0.91459 | 0.91459 | 0.0 | 85.23 Neigh | 0.051673 | 0.051673 | 0.051673 | 0.0 | 4.82 Comm | 0.027646 | 0.027646 | 0.027646 | 0.0 | 2.58 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.06 Other | | 0.07833 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5651 ave 5651 max 5651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27983 ave 27983 max 27983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27983 Ave neighs/atom = 241.233 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 : 17128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17128 -515.29914 -515.29914 233.73979 2.7875909 -189.54292 887.9747 -515.29914 0 17200 -515.30326 -515.30326 12.073918 6.5452778 -16.686317 46.362793 -515.30326 0 17300 -515.30334 -515.30334 -1.3692008 0.73821956 -2.1001416 -2.7456803 -515.30334 0 17400 -515.30334 -515.30334 -0.20417688 0.83250408 -1.3064448 -0.13858991 -515.30334 0 17500 -515.30334 -515.30334 -0.012913014 -0.02756796 -0.014049085 0.0028780039 -515.30334 0 17600 -515.30334 -515.30334 0.00020446268 -0.00016720815 0.00054269488 0.0002379013 -515.30334 0 17700 -515.30334 -515.30334 8.6917812e-06 5.6237247e-06 1.0628562e-05 9.8230569e-06 -515.30334 0 17800 -515.30334 -515.30334 3.5156049e-07 2.7207161e-07 3.1322959e-07 4.6938027e-07 -515.30334 0 17851 -515.30334 -515.30334 4.2425157e-08 3.8379578e-07 -3.5640888e-07 9.9888579e-08 -515.30334 0 Loop time of 1.30336 on 1 procs for 723 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.299141084 -515.303342144 -515.303342144 Force two-norm initial, final = 0.774053 4.24722e-10 Force max component initial, final = 0.701583 3.03352e-10 Final line search alpha, max atom move = 1 3.03352e-10 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1194 | 1.1194 | 1.1194 | 0.0 | 85.89 Neigh | 0.05736 | 0.05736 | 0.05736 | 0.0 | 4.40 Comm | 0.032702 | 0.032702 | 0.032702 | 0.0 | 2.51 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00092983 | 0.00092983 | 0.00092983 | 0.0 | 0.07 Other | | 0.0928 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5651 ave 5651 max 5651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27971 ave 27971 max 27971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27971 Ave neighs/atom = 241.129 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 : 17851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17851 -515.08647 -515.08647 292.79011 -96.058034 -82.602304 1057.0307 -515.08647 0 17900 -515.09239 -515.09239 24.382956 7.8401037 47.983495 17.325271 -515.09239 0 18000 -515.09258 -515.09258 1.8544516 3.3361168 2.2677045 -0.040466539 -515.09258 0 18100 -515.09258 -515.09258 -1.433875 0.4283553 0.65035394 -5.3803342 -515.09258 0 18200 -515.09258 -515.09258 -0.96882462 2.1335686 -2.7095727 -2.3304697 -515.09258 0 18300 -515.09258 -515.09258 0.019349106 0.026687504 0.017552549 0.013807264 -515.09258 0 18400 -515.09258 -515.09258 5.2959305e-05 0.00047138356 0.000253195 -0.00056570064 -515.09258 0 18500 -515.09258 -515.09258 -1.3609679e-05 -1.7200855e-05 -2.9794571e-06 -2.0648725e-05 -515.09258 0 18600 -515.09258 -515.09258 4.8109064e-09 -1.327169e-08 -7.3785013e-09 3.5082911e-08 -515.09258 0 18655 -515.09258 -515.09258 -4.8648038e-08 -1.0966692e-07 -2.1996553e-08 -1.4280643e-08 -515.09258 0 Loop time of 1.43184 on 1 procs for 804 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.086466028 -515.092580276 -515.092580276 Force two-norm initial, final = 0.907386 9.0095e-11 Force max component initial, final = 0.835385 8.67194e-11 Final line search alpha, max atom move = 1 8.67194e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2505 | 1.2505 | 1.2505 | 0.0 | 87.33 Neigh | 0.041771 | 0.041771 | 0.041771 | 0.0 | 2.92 Comm | 0.034525 | 0.034525 | 0.034525 | 0.0 | 2.41 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00092578 | 0.00092578 | 0.00092578 | 0.0 | 0.06 Other | | 0.104 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5651 ave 5651 max 5651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27971 ave 27971 max 27971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27971 Ave neighs/atom = 241.129 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 : 18655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18655 -514.86314 -514.86314 366.90646 -136.72763 17.330716 1220.1163 -514.86314 0 18700 -514.87113 -514.87113 49.577424 37.657032 46.466318 64.608922 -514.87113 0 18800 -514.87143 -514.87143 -2.305622 -3.4622293 -8.5813836 5.1267469 -514.87143 0 18900 -514.87144 -514.87144 2.7200846 -0.39603259 8.456876 0.099410293 -514.87144 0 19000 -514.87144 -514.87144 0.56763527 -0.028486683 1.3421802 0.38921229 -514.87144 0 19100 -514.87144 -514.87144 -0.011719262 -0.017194139 -0.042679885 0.024716237 -514.87144 0 19140 -514.87144 -514.87144 -0.0014607584 0.00011346232 0.015608122 -0.020103859 -514.87144 0 Loop time of 0.870075 on 1 procs for 485 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.863140852 -514.871441747 -514.871441747 Force two-norm initial, final = 1.04194 2.15335e-05 Force max component initial, final = 0.964643 1.58935e-05 Final line search alpha, max atom move = 1 1.58935e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72736 | 0.72736 | 0.72736 | 0.0 | 83.60 Neigh | 0.060288 | 0.060288 | 0.060288 | 0.0 | 6.93 Comm | 0.022412 | 0.022412 | 0.022412 | 0.0 | 2.58 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.06 Other | | 0.05939 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5660 ave 5660 max 5660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27963 ave 27963 max 27963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27963 Ave neighs/atom = 241.06 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 : 19140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19140 -514.64368 -514.64368 444.74117 -116.97859 101.0464 1350.1557 -514.64368 0 19200 -514.65354 -514.65354 2.1397907 8.0204539 18.454883 -20.055965 -514.65354 0 19300 -514.65408 -514.65408 -1.9815875 -8.5822298 1.0140236 1.6234436 -514.65408 0 19400 -514.65408 -514.65408 -0.47924576 -4.2608974 0.45311791 2.3700422 -514.65408 0 19500 -514.65408 -514.65408 -1.0424499 0.87999599 0.48877652 -4.4961223 -514.65408 0 19600 -514.65408 -514.65408 -0.05427886 -0.12008868 -0.15400546 0.11125756 -514.65408 0 19700 -514.65408 -514.65408 -0.10150183 -0.34334654 -0.091457971 0.13029901 -514.65408 0 19800 -514.65408 -514.65408 -0.063707734 -0.040160236 -0.12191499 -0.029047973 -514.65408 0 19802 -514.65408 -514.65408 -0.0057382613 -0.011955225 0.0035199662 -0.008779525 -514.65408 0 Loop time of 1.20155 on 1 procs for 662 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.643679381 -514.654080716 -514.654080716 Force two-norm initial, final = 1.14761 2.07066e-05 Force max component initial, final = 1.06801 9.46503e-06 Final line search alpha, max atom move = 1 9.46503e-06 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0298 | 1.0298 | 1.0298 | 0.0 | 85.71 Neigh | 0.053073 | 0.053073 | 0.053073 | 0.0 | 4.42 Comm | 0.030452 | 0.030452 | 0.030452 | 0.0 | 2.53 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.07 Other | | 0.0872 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5651 ave 5651 max 5651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27955 ave 27955 max 27955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27955 Ave neighs/atom = 240.991 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 : 19802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19802 -514.44208 -514.44208 505.63256 -52.369986 159.38121 1409.8865 -514.44208 0 19900 -514.45388 -514.45388 -41.096538 -68.335808 -1.7772507 -53.176556 -514.45388 0 20000 -514.45391 -514.45391 1.611199 0.04251264 3.3861617 1.4049225 -514.45391 0 20100 -514.45391 -514.45391 0.47911237 -0.44108459 -0.086529143 1.9649508 -514.45391 0 20200 -514.45391 -514.45391 0.219858 0.21830432 0.1660791 0.27519059 -514.45391 0 20300 -514.45391 -514.45391 0.00082249923 -0.045211747 -0.05254368 0.10022292 -514.45391 0 20334 -514.45391 -514.45391 0.024207625 0.036043707 0.059833864 -0.023254694 -514.45391 0 Loop time of 0.99067 on 1 procs for 532 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.442082301 -514.453908546 -514.453908546 Force two-norm initial, final = 1.19464 5.98039e-05 Force max component initial, final = 1.11601 4.73916e-05 Final line search alpha, max atom move = 1 4.73916e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84515 | 0.84515 | 0.84515 | 0.0 | 85.31 Neigh | 0.048581 | 0.048581 | 0.048581 | 0.0 | 4.90 Comm | 0.024981 | 0.024981 | 0.024981 | 0.0 | 2.52 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.07 Other | | 0.07119 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5651 ave 5651 max 5651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27885 ave 27885 max 27885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27885 Ave neighs/atom = 240.388 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 : 20334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20334 -514.26923 -514.26923 539.76658 41.334307 189.49829 1388.4671 -514.26923 0 20400 -514.28082 -514.28082 28.813841 -97.80471 -83.421915 267.66815 -514.28082 0 20500 -514.28137 -514.28137 2.7941969 0.58334657 3.9198358 3.8794082 -514.28137 0 20600 -514.28137 -514.28137 0.22745698 -2.0935066 2.1760097 0.59986787 -514.28137 0 20700 -514.28137 -514.28137 0.010701164 -1.3637234 0.15654294 1.2392839 -514.28137 0 20800 -514.28137 -514.28137 0.042114288 0.026136314 -0.1270854 0.22729195 -514.28137 0 20900 -514.28137 -514.28137 -0.0011689505 -0.0017025196 -0.0011661365 -0.00063819554 -514.28137 0 21000 -514.28137 -514.28137 -1.1431645e-05 -1.0372803e-05 5.0522346e-06 -2.8974368e-05 -514.28137 0 21100 -514.28137 -514.28137 -2.6118482e-07 -1.6543596e-06 6.6833194e-06 -5.8125143e-06 -514.28137 0 21190 -514.28137 -514.28137 2.1539459e-08 1.3487276e-08 3.0516801e-08 2.06143e-08 -514.28137 0 Loop time of 1.53651 on 1 procs for 856 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 = -514.269231785 -514.281374841 -514.281374841 Force two-norm initial, final = 1.1761 3.79047e-11 Force max component initial, final = 1.09996 2.41938e-11 Final line search alpha, max atom move = 1 2.41938e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3109 | 1.3109 | 1.3109 | 0.0 | 85.32 Neigh | 0.076529 | 0.076529 | 0.076529 | 0.0 | 4.98 Comm | 0.038638 | 0.038638 | 0.038638 | 0.0 | 2.51 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.0010035 | 0.0010035 | 0.0010035 | 0.0 | 0.07 Other | | 0.1092 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5659 ave 5659 max 5659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27877 ave 27877 max 27877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27877 Ave neighs/atom = 240.319 Neighbor list builds = 102 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 : 21190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21190 -514.1315 -514.1315 547.55698 152.14128 198.59712 1291.9325 -514.1315 0 21200 -514.13844 -514.13844 -46.903196 -21.444399 -10.634286 -108.6309 -514.13844 0 21300 -514.14264 -514.14264 -82.434185 -131.94242 -51.347201 -64.012934 -514.14264 0 21400 -514.14275 -514.14275 -3.5201315 -4.1248458 -5.274818 -1.1607306 -514.14275 0 21500 -514.14275 -514.14275 -6.9870805 -8.4234633 -8.3226351 -4.2151433 -514.14275 0 21600 -514.14276 -514.14276 -3.6633548 -1.8141788 -6.5085939 -2.6672917 -514.14276 0 21700 -514.14276 -514.14276 -0.24637463 -0.49605926 0.093039779 -0.3361044 -514.14276 0 21800 -514.14276 -514.14276 -0.35876158 -0.77296569 -0.34552626 0.04220721 -514.14276 0 21900 -514.14276 -514.14276 0.19012578 0.39791964 0.44647809 -0.27402039 -514.14276 0 22000 -514.14276 -514.14276 -0.0002516564 -0.00055880121 0.00022085561 -0.0004170236 -514.14276 0 22100 -514.14276 -514.14276 -5.8271419e-05 -1.7279112e-05 0.00031008838 -0.00046762352 -514.14276 0 22200 -514.14276 -514.14276 -3.7466121e-08 -2.6283675e-07 -7.1873905e-07 8.6917743e-07 -514.14276 0 22289 -514.14276 -514.14276 1.9514125e-08 9.3758378e-09 1.4383773e-08 3.4782765e-08 -514.14276 0 Loop time of 1.89095 on 1 procs for 1099 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 = -514.131499018 -514.142757191 -514.142757191 Force two-norm initial, final = 1.1005 4.15732e-11 Force max component initial, final = 1.02444 2.75856e-11 Final line search alpha, max atom move = 1 2.75856e-11 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6341 | 1.6341 | 1.6341 | 0.0 | 86.42 Neigh | 0.072848 | 0.072848 | 0.072848 | 0.0 | 3.85 Comm | 0.046861 | 0.046861 | 0.046861 | 0.0 | 2.48 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.01 Modify | 0.0013154 | 0.0013154 | 0.0013154 | 0.0 | 0.07 Other | | 0.1356 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5658 ave 5658 max 5658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27763 ave 27763 max 27763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27763 Ave neighs/atom = 239.336 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 : 22289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22289 -514.03072 -514.03072 530.25715 260.48988 194.58259 1135.699 -514.03072 0 22300 -514.03615 -514.03615 206.3109 166.91841 192.01821 259.99608 -514.03615 0 22400 -514.04004 -514.04004 -30.108264 -28.539706 -71.271 9.4859149 -514.04004 0 22500 -514.04007 -514.04007 3.6442204 2.3884747 -2.1922611 10.736448 -514.04007 0 22600 -514.04007 -514.04007 1.83339 -2.074474 2.8220751 4.752569 -514.04007 0 22700 -514.04007 -514.04007 -0.079709901 -0.19896366 -0.047433417 0.0072673762 -514.04007 0 22800 -514.04007 -514.04007 0.035754805 0.0024866393 0.022387806 0.08238997 -514.04007 0 22900 -514.04007 -514.04007 0.00091053294 0.010176265 0.004738124 -0.01218279 -514.04007 0 23000 -514.04007 -514.04007 -0.0026078663 -0.0050503213 -0.00023197063 -0.0025413071 -514.04007 0 23100 -514.04007 -514.04007 9.4469395e-07 7.6980465e-07 1.1955928e-06 8.6868442e-07 -514.04007 0 23162 -514.04007 -514.04007 1.2786406e-09 2.0549394e-08 2.1053159e-08 -3.7766632e-08 -514.04007 0 Loop time of 1.58328 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 = -514.030716375 -514.040070441 -514.040070441 Force two-norm initial, final = 0.983768 7.54907e-11 Force max component initial, final = 0.901451 2.99826e-11 Final line search alpha, max atom move = 1 2.99826e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.353 | 1.353 | 1.353 | 0.0 | 85.45 Neigh | 0.072873 | 0.072873 | 0.072873 | 0.0 | 4.60 Comm | 0.039788 | 0.039788 | 0.039788 | 0.0 | 2.51 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.0010386 | 0.0010386 | 0.0010386 | 0.0 | 0.07 Other | | 0.1164 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27704 ave 27704 max 27704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27704 Ave neighs/atom = 238.828 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 : 23162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23162 -513.96441 -513.96441 467.70308 313.57597 168.79973 920.73353 -513.96441 0 23200 -513.97004 -513.97004 -22.296601 -105.52031 -46.300327 84.930835 -513.97004 0 23300 -513.97091 -513.97091 9.7385365 -8.1789869 15.519417 21.87518 -513.97091 0 23400 -513.97094 -513.97094 2.272218 5.712337 -0.24624924 1.3505662 -513.97094 0 23500 -513.97094 -513.97094 3.4890606 3.6298952 3.3685077 3.468779 -513.97094 0 23600 -513.97094 -513.97094 0.99169587 0.82057016 2.0805827 0.073934767 -513.97094 0 23700 -513.97094 -513.97094 -0.0043758714 0.0051624916 -0.0069032499 -0.011386856 -513.97094 0 23800 -513.97094 -513.97094 -0.0029659422 -0.0015153973 -0.01398724 0.006604811 -513.97094 0 23900 -513.97094 -513.97094 3.8550579e-06 -2.0976824e-05 5.01577e-06 2.7526228e-05 -513.97094 0 24000 -513.97094 -513.97094 1.6783744e-10 1.2573483e-08 -1.2349096e-08 2.7912459e-10 -513.97094 0 24098 -513.97094 -513.97094 -4.6149978e-09 -6.6203784e-09 -4.9243408e-09 -2.3002742e-09 -513.97094 0 Loop time of 1.71605 on 1 procs for 936 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 = -513.964406038 -513.970942812 -513.970942812 Force two-norm initial, final = 0.818306 1.06029e-11 Force max component initial, final = 0.731557 5.26425e-12 Final line search alpha, max atom move = 1 5.26425e-12 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4594 | 1.4594 | 1.4594 | 0.0 | 85.04 Neigh | 0.08686 | 0.08686 | 0.08686 | 0.0 | 5.06 Comm | 0.043435 | 0.043435 | 0.043435 | 0.0 | 2.53 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.0010965 | 0.0010965 | 0.0010965 | 0.0 | 0.06 Other | | 0.1251 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5640 ave 5640 max 5640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27707 ave 27707 max 27707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27707 Ave neighs/atom = 238.853 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 : 24098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24098 -513.92615 -513.92615 354.21143 286.66353 122.07347 653.89728 -513.92615 0 24100 -513.92624 -513.92624 3.8900754 55.335508 113.72109 -157.38637 -513.92624 0 24200 -513.92955 -513.92955 -8.1444085 -25.76197 15.904541 -14.575796 -513.92955 0 24300 -513.92961 -513.92961 -1.0428085 -3.9824196 1.3578234 -0.50382934 -513.92961 0 24400 -513.92961 -513.92961 -1.4737296 -1.920863 2.1809915 -4.6813174 -513.92961 0 24500 -513.92961 -513.92961 1.7238372 1.5810749 4.4321299 -0.84169323 -513.92961 0 24600 -513.92961 -513.92961 0.2354836 0.750146 0.3136608 -0.35735599 -513.92961 0 24700 -513.92961 -513.92961 0.40368761 0.11622501 0.26903417 0.82580364 -513.92961 0 24800 -513.92961 -513.92961 0.44543123 0.40018524 0.3990058 0.53710265 -513.92961 0 24900 -513.92961 -513.92961 0.01101946 0.011381078 0.064580661 -0.042903358 -513.92961 0 25000 -513.92961 -513.92961 0.003236399 0.00052658953 0.0019633096 0.007219298 -513.92961 0 25100 -513.92961 -513.92961 0.00066954552 0.00033711024 0.00065565287 0.0010158734 -513.92961 0 25200 -513.92961 -513.92961 -1.3054343e-06 3.1134582e-06 -2.3335717e-06 -4.6961893e-06 -513.92961 0 25230 -513.92961 -513.92961 2.0027909e-08 1.3117414e-06 -1.2213005e-06 -3.0357135e-08 -513.92961 0 Loop time of 1.95147 on 1 procs for 1132 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 = -513.92615466 -513.929613496 -513.929613496 Force two-norm initial, final = 0.598179 1.50373e-09 Force max component initial, final = 0.520011 1.04375e-09 Final line search alpha, max atom move = 1 1.04375e-09 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6986 | 1.6986 | 1.6986 | 0.0 | 87.04 Neigh | 0.059629 | 0.059629 | 0.059629 | 0.0 | 3.06 Comm | 0.048358 | 0.048358 | 0.048358 | 0.0 | 2.48 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.01 Modify | 0.0013328 | 0.0013328 | 0.0013328 | 0.0 | 0.07 Other | | 0.1432 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27687 ave 27687 max 27687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27687 Ave neighs/atom = 238.681 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 : 25230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25230 -513.90872 -513.90872 200.71898 184.23212 62.398524 355.52629 -513.90872 0 25300 -513.90977 -513.90977 4.9540442 -29.975638 43.115389 1.722381 -513.90977 0 25400 -513.90981 -513.90981 -3.0506402 -4.609868 -1.7263455 -2.8157072 -513.90981 0 25500 -513.90981 -513.90981 -0.52925032 -2.3052869 0.3565627 0.36097321 -513.90981 0 25600 -513.90981 -513.90981 0.0025844868 -0.054047719 0.011712329 0.050088851 -513.90981 0 25700 -513.90981 -513.90981 0.0029665832 0.069272861 -0.01574888 -0.044624231 -513.90981 0 25742 -513.90981 -513.90981 0.004294042 0.0032381524 0.0056532707 0.0039907029 -513.90981 0 Loop time of 0.904862 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 = -513.908722953 -513.909810036 -513.909810036 Force two-norm initial, final = 0.334145 6.33116e-06 Force max component initial, final = 0.282923 4.50047e-06 Final line search alpha, max atom move = 1 4.50047e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7805 | 0.7805 | 0.7805 | 0.0 | 86.26 Neigh | 0.034796 | 0.034796 | 0.034796 | 0.0 | 3.85 Comm | 0.022595 | 0.022595 | 0.022595 | 0.0 | 2.50 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.06 Other | | 0.06627 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27655 ave 27655 max 27655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27655 Ave neighs/atom = 238.405 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 : 25742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25742 -513.90733 -513.90733 26.042902 35.901863 -3.0655001 45.292344 -513.90733 0 25800 -513.9074 -513.9074 0.29120354 0.43796486 -3.039455 3.4751007 -513.9074 0 25900 -513.90741 -513.90741 0.4420647 -0.70769689 9.9235821 -7.8896911 -513.90741 0 26000 -513.90741 -513.90741 -0.26082034 -0.22218463 -0.13471059 -0.42556579 -513.90741 0 26100 -513.90741 -513.90741 0.0016181552 -0.045202648 0.012188303 0.037868811 -513.90741 0 26200 -513.90741 -513.90741 1.3687126e-05 1.1933685e-05 1.392624e-05 1.5201453e-05 -513.90741 0 26300 -513.90741 -513.90741 2.356942e-07 1.5142949e-06 1.5168879e-06 -2.3241002e-06 -513.90741 0 26400 -513.90741 -513.90741 -7.933007e-08 -5.5468038e-08 -6.4512498e-08 -1.1800967e-07 -513.90741 0 26428 -513.90741 -513.90741 3.1147398e-10 -1.3846372e-08 3.1520816e-08 -1.6740021e-08 -513.90741 0 Loop time of 1.17187 on 1 procs for 686 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.907332649 -513.907407716 -513.907407716 Force two-norm initial, final = 0.0514169 3.13873e-11 Force max component initial, final = 0.0360566 2.50947e-11 Final line search alpha, max atom move = 1 2.50947e-11 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.045 | 1.045 | 1.045 | 0.0 | 89.18 Neigh | 0.009115 | 0.009115 | 0.009115 | 0.0 | 0.78 Comm | 0.027982 | 0.027982 | 0.027982 | 0.0 | 2.39 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.07 Other | | 0.08881 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27651 ave 27651 max 27651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27651 Ave neighs/atom = 238.371 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 : 26428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26428 -513.92118 -513.92118 -151.48759 -121.50534 -69.308517 -263.64891 -513.92118 0 26500 -513.92177 -513.92177 -7.7525892 -0.34526471 -18.883032 -4.0294708 -513.92177 0 26600 -513.92181 -513.92181 -4.5483969 -6.4782279 -2.3337729 -4.8331901 -513.92181 0 26700 -513.92181 -513.92181 0.81889839 -1.2913743 -0.73979153 4.487861 -513.92181 0 26800 -513.92182 -513.92182 0.046524226 0.21745417 -0.17026761 0.092386128 -513.92182 0 26891 -513.92182 -513.92182 0.0071091116 -0.016226037 0.020574692 0.016978679 -513.92182 0 Loop time of 0.825395 on 1 procs for 463 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 = -513.921181247 -513.921815296 -513.921815296 Force two-norm initial, final = 0.24633 2.67927e-05 Force max component initial, final = 0.209898 1.63756e-05 Final line search alpha, max atom move = 1 1.63756e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6962 | 0.6962 | 0.6962 | 0.0 | 84.35 Neigh | 0.048867 | 0.048867 | 0.048867 | 0.0 | 5.92 Comm | 0.020967 | 0.020967 | 0.020967 | 0.0 | 2.54 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.06 Other | | 0.05876 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27662 ave 27662 max 27662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27662 Ave neighs/atom = 238.466 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 : 26891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26891 -513.95351 -513.95351 -315.20666 -251.35553 -132.29776 -561.96668 -513.95351 0 26900 -513.95486 -513.95486 -179.61978 -129.73654 -214.83257 -194.29022 -513.95486 0 27000 -513.95608 -513.95608 19.576255 22.646067 -6.1637562 42.246455 -513.95608 0 27100 -513.95615 -513.95615 1.8882491 8.1930452 -3.0638372 0.53553945 -513.95615 0 27200 -513.95617 -513.95617 4.2952293 5.0028215 4.1825461 3.7003202 -513.95617 0 27300 -513.95617 -513.95617 0.49416156 0.7836148 0.24385175 0.45501813 -513.95617 0 27400 -513.95617 -513.95617 0.15761688 -0.054922678 0.35300534 0.17476797 -513.95617 0 27500 -513.95617 -513.95617 0.019461697 0.055953465 -0.0094694647 0.01190109 -513.95617 0 27600 -513.95617 -513.95617 0.12615321 0.200505 0.19936786 -0.021413234 -513.95617 0 27700 -513.95617 -513.95617 -0.0075278521 -0.0049477139 -0.0094062226 -0.0082296197 -513.95617 0 27800 -513.95617 -513.95617 1.0784673e-05 1.2787483e-05 9.0118178e-06 1.055472e-05 -513.95617 0 27874 -513.95617 -513.95617 4.9875457e-08 3.5890719e-08 5.2825978e-08 6.0909674e-08 -513.95617 0 Loop time of 1.67751 on 1 procs for 983 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.953506405 -513.956168643 -513.956168643 Force two-norm initial, final = 0.518873 8.68589e-11 Force max component initial, final = 0.447269 4.84723e-11 Final line search alpha, max atom move = 1 4.84723e-11 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4285 | 1.4285 | 1.4285 | 0.0 | 85.16 Neigh | 0.085719 | 0.085719 | 0.085719 | 0.0 | 5.11 Comm | 0.042894 | 0.042894 | 0.042894 | 0.0 | 2.56 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.02 Modify | 0.0010831 | 0.0010831 | 0.0010831 | 0.0 | 0.06 Other | | 0.1191 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27678 ave 27678 max 27678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27678 Ave neighs/atom = 238.603 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 : 27874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27874 -514.01068 -514.01068 -449.64589 -322.31075 -187.20442 -839.42249 -514.01068 0 27900 -514.01502 -514.01502 -24.831141 -67.23218 -43.137866 35.876624 -514.01502 0 28000 -514.01634 -514.01634 -33.8539 -65.721378 -87.109421 51.269099 -514.01634 0 28100 -514.01639 -514.01639 10.661578 1.2932645 0.85063242 29.840836 -514.01639 0 28200 -514.01639 -514.01639 -0.084147736 -3.3150456 3.6685962 -0.60599386 -514.01639 0 28300 -514.01639 -514.01639 -0.049210919 -0.042019752 -0.038932444 -0.066680562 -514.01639 0 28400 -514.01639 -514.01639 -0.0012002919 0.0030568066 -0.0064048781 -0.00025280432 -514.01639 0 28500 -514.01639 -514.01639 -8.7384575e-05 0.00027386773 -0.0003499836 -0.00018603786 -514.01639 0 28600 -514.01639 -514.01639 3.2052805e-05 -0.00060188776 0.00046031711 0.00023772905 -514.01639 0 28700 -514.01639 -514.01639 -1.5763882e-07 -3.3445803e-07 -1.959255e-07 5.7467089e-08 -514.01639 0 28733 -514.01639 -514.01639 -2.196791e-09 -4.268342e-08 3.5838972e-09 3.2509149e-08 -514.01639 0 Loop time of 1.53594 on 1 procs for 859 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 = -514.010676163 -514.016391018 -514.016391018 Force two-norm initial, final = 0.758268 4.73895e-11 Force max component initial, final = 0.667696 3.39259e-11 Final line search alpha, max atom move = 1 3.39259e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2944 | 1.2944 | 1.2944 | 0.0 | 84.27 Neigh | 0.0914 | 0.0914 | 0.0914 | 0.0 | 5.95 Comm | 0.03964 | 0.03964 | 0.03964 | 0.0 | 2.58 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.0010228 | 0.0010228 | 0.0010228 | 0.0 | 0.07 Other | | 0.1093 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5641 ave 5641 max 5641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27688 ave 27688 max 27688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27688 Ave neighs/atom = 238.69 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 : 28733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28733 -514.10005 -514.10005 -548.48234 -325.74446 -226.87595 -1092.8266 -514.10005 0 28800 -514.10858 -514.10858 -150.47156 -247.53506 -37.238112 -166.6415 -514.10858 0 28900 -514.10914 -514.10914 -1.2060808 -6.3377891 4.9188229 -2.1992762 -514.10914 0 29000 -514.10917 -514.10917 -0.18832807 0.2364673 -0.4583229 -0.34312859 -514.10917 0 29100 -514.10917 -514.10917 0.28805895 3.629572 -0.73763828 -2.0277568 -514.10917 0 29200 -514.10917 -514.10917 0.01676908 0.04878004 0.045106186 -0.043578985 -514.10917 0 29300 -514.10917 -514.10917 0.0012452479 -0.028625259 0.014152163 0.01820884 -514.10917 0 29400 -514.10917 -514.10917 -0.00059907307 -0.0014752613 0.002895844 -0.0032178019 -514.10917 0 29469 -514.10917 -514.10917 9.2385289e-05 5.4184991e-05 5.3829105e-05 0.00016914177 -514.10917 0 Loop time of 1.32619 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 = -514.100051944 -514.109169762 -514.109169762 Force two-norm initial, final = 0.962351 1.73854e-07 Force max component initial, final = 0.868521 1.34399e-07 Final line search alpha, max atom move = 1 1.34399e-07 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1074 | 1.1074 | 1.1074 | 0.0 | 83.50 Neigh | 0.0889 | 0.0889 | 0.0889 | 0.0 | 6.70 Comm | 0.034693 | 0.034693 | 0.034693 | 0.0 | 2.62 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00093436 | 0.00093436 | 0.00093436 | 0.0 | 0.07 Other | | 0.0941 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5651 ave 5651 max 5651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27741 ave 27741 max 27741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27741 Ave neighs/atom = 239.147 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 : 29469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29469 -514.22742 -514.22742 -611.28999 -267.00551 -242.94206 -1323.9224 -514.22742 0 29500 -514.23767 -514.23767 48.887143 172.90642 -235.13996 208.89497 -514.23767 0 29600 -514.23955 -514.23955 1.0893243 -1.4585666 7.2831497 -2.5566102 -514.23955 0 29700 -514.23958 -514.23958 -0.99586889 0.044658392 -2.2885334 -0.74373171 -514.23958 0 29800 -514.23958 -514.23958 0.16466244 0.086530776 0.10571464 0.3017419 -514.23958 0 29900 -514.23958 -514.23958 -0.011792947 -0.044853218 -0.030318878 0.039793255 -514.23958 0 30000 -514.23958 -514.23958 -3.0111148e-05 -0.00036571226 -8.9751628e-05 0.00036513044 -514.23958 0 30100 -514.23958 -514.23958 0.00015404052 0.00011657007 0.00014950974 0.00019604173 -514.23958 0 30200 -514.23958 -514.23958 7.3428388e-08 2.2507503e-07 2.2586983e-07 -2.306597e-07 -514.23958 0 30300 -514.23958 -514.23958 1.7685623e-08 -1.6751066e-08 3.6818688e-08 3.2989246e-08 -514.23958 0 30313 -514.23958 -514.23958 -2.111427e-09 -1.230861e-08 -2.7762812e-08 3.3737141e-08 -514.23958 0 Loop time of 1.5261 on 1 procs for 844 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.227415881 -514.23957895 -514.23957895 Force two-norm initial, final = 1.13782 3.89254e-11 Force max component initial, final = 1.05111 2.67805e-11 Final line search alpha, max atom move = 1 2.67805e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2977 | 1.2977 | 1.2977 | 0.0 | 85.04 Neigh | 0.077054 | 0.077054 | 0.077054 | 0.0 | 5.05 Comm | 0.038891 | 0.038891 | 0.038891 | 0.0 | 2.55 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.01 Modify | 0.0010009 | 0.0010009 | 0.0010009 | 0.0 | 0.07 Other | | 0.1112 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5651 ave 5651 max 5651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27807 ave 27807 max 27807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27807 Ave neighs/atom = 239.716 Neighbor list builds = 110 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30313 -514.39481 -514.39481 -640.55665 -172.28892 -236.69416 -1512.6869 -514.39481 0 30400 -514.40854 -514.40854 117.58676 207.33309 55.547016 89.88018 -514.40854 0 30500 -514.40891 -514.40891 0.28400377 7.1073864 1.7990986 -8.0544736 -514.40891 0 30600 -514.40891 -514.40891 1.3704173 -0.39108361 2.6935528 1.8087827 -514.40891 0 30700 -514.40891 -514.40891 0.0178236 -0.035299052 -0.09579985 0.1845697 -514.40891 0 30800 -514.40891 -514.40891 0.0033608109 0.0030948965 0.0037623332 0.0032252029 -514.40891 0 30900 -514.40891 -514.40891 1.8156548e-06 -1.2249856e-06 1.9613744e-06 4.7105757e-06 -514.40891 0 31000 -514.40891 -514.40891 5.0906443e-09 3.3284824e-09 -1.1164855e-07 1.23592e-07 -514.40891 0 31082 -514.40891 -514.40891 -1.8829583e-08 -4.3494808e-08 -8.344007e-09 -4.6499353e-09 -514.40891 0 Loop time of 1.39007 on 1 procs for 769 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 = -514.394813333 -514.408913801 -514.408913801 Force two-norm initial, final = 1.27858 3.91692e-11 Force max component initial, final = 1.19967 3.44567e-11 Final line search alpha, max atom move = 1 3.44567e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1613 | 1.1613 | 1.1613 | 0.0 | 83.55 Neigh | 0.091913 | 0.091913 | 0.091913 | 0.0 | 6.61 Comm | 0.036801 | 0.036801 | 0.036801 | 0.0 | 2.65 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.02 Modify | 0.00092053 | 0.00092053 | 0.00092053 | 0.0 | 0.07 Other | | 0.09888 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5651 ave 5651 max 5651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27815 ave 27815 max 27815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27815 Ave neighs/atom = 239.784 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 : 31082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31082 -514.59899 -514.59899 -638.12177 -74.247311 -210.98404 -1629.134 -514.59899 0 31100 -514.60946 -514.60946 0.38616477 -121.99226 177.14756 -53.996806 -514.60946 0 31200 -514.61332 -514.61332 -7.7813271 -43.035173 43.379983 -23.688791 -514.61332 0 31300 -514.61342 -514.61342 -7.0712266 -7.0581934 -21.016296 6.8608099 -514.61342 0 31400 -514.61342 -514.61342 6.6760916 1.318504 8.6320968 10.077674 -514.61342 0 31500 -514.61343 -514.61343 -1.2757733 -1.5464696 -1.5744617 -0.70638849 -514.61343 0 31600 -514.61343 -514.61343 0.97087497 1.6761089 1.603876 -0.36736 -514.61343 0 31700 -514.61343 -514.61343 -0.19735539 -0.026347268 0.094646611 -0.66036552 -514.61343 0 31800 -514.61343 -514.61343 0.024920653 0.07477116 0.029903454 -0.029912655 -514.61343 0 31900 -514.61343 -514.61343 0.001612975 0.0017363499 0.0016304853 0.0014720897 -514.61343 0 32000 -514.61343 -514.61343 1.3897324e-06 7.0493701e-07 7.9305552e-07 2.6712046e-06 -514.61343 0 32100 -514.61343 -514.61343 -5.1745006e-08 1.5049994e-08 -1.0570612e-07 -6.4578895e-08 -514.61343 0 32195 -514.61343 -514.61343 -1.6354672e-08 2.4224714e-08 -5.0408031e-08 -2.2880699e-08 -514.61343 0 Loop time of 2.00993 on 1 procs for 1113 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.598989034 -514.613426604 -514.613426604 Force two-norm initial, final = 1.36524 4.91126e-11 Force max component initial, final = 1.29066 3.99042e-11 Final line search alpha, max atom move = 1 3.99042e-11 Iterations, force evaluations = 1113 2226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6934 | 1.6934 | 1.6934 | 0.0 | 84.25 Neigh | 0.11866 | 0.11866 | 0.11866 | 0.0 | 5.90 Comm | 0.051746 | 0.051746 | 0.051746 | 0.0 | 2.57 Output | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.01 Modify | 0.0013723 | 0.0013723 | 0.0013723 | 0.0 | 0.07 Other | | 0.1444 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5651 ave 5651 max 5651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27900 ave 27900 max 27900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27900 Ave neighs/atom = 240.517 Neighbor list builds = 162 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 : 32195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32195 -514.8307 -514.8307 -596.00436 17.541523 -157.65051 -1647.9041 -514.8307 0 32200 -514.838 -514.838 -140.38326 -238.47458 319.13626 -501.81147 -514.838 0 32300 -514.84369 -514.84369 -37.932018 -12.991374 -53.83235 -46.972332 -514.84369 0 32400 -514.84383 -514.84383 4.8598572 7.945262 15.155828 -8.5215182 -514.84383 0 32500 -514.84385 -514.84385 11.48767 4.5062719 18.044248 11.912489 -514.84385 0 32600 -514.84385 -514.84385 -0.66405668 -0.42104599 -1.0602706 -0.51085341 -514.84385 0 32700 -514.84385 -514.84385 -0.49388982 -0.74447511 -0.36141988 -0.37577445 -514.84385 0 32800 -514.84385 -514.84385 -0.6343508 -0.55284703 -0.62790233 -0.72230304 -514.84385 0 32900 -514.84385 -514.84385 -0.047707327 -0.051721945 -0.066422685 -0.024977349 -514.84385 0 33000 -514.84385 -514.84385 0.014567573 -0.00010686256 0.039706 0.004103581 -514.84385 0 33100 -514.84385 -514.84385 2.479826e-05 0.0002936508 -0.00068834668 0.00046909066 -514.84385 0 33151 -514.84385 -514.84385 1.0091253e-06 -1.0578945e-05 -1.8811384e-05 3.2417705e-05 -514.84385 0 Loop time of 1.70401 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 = -514.830696958 -514.843848605 -514.843848605 Force two-norm initial, final = 1.37545 3.51585e-08 Force max component initial, final = 1.30429 2.56586e-08 Final line search alpha, max atom move = 1 2.56586e-08 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4466 | 1.4466 | 1.4466 | 0.0 | 84.90 Neigh | 0.088352 | 0.088352 | 0.088352 | 0.0 | 5.18 Comm | 0.044072 | 0.044072 | 0.044072 | 0.0 | 2.59 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.001148 | 0.001148 | 0.001148 | 0.0 | 0.07 Other | | 0.1236 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5642 ave 5642 max 5642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27923 ave 27923 max 27923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27923 Ave neighs/atom = 240.716 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 : 33151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33151 -515.07574 -515.07574 -520.33395 82.825808 -76.061279 -1567.7664 -515.07574 0 33200 -515.08552 -515.08552 -48.344384 -13.320429 -92.713342 -38.999382 -515.08552 0 33300 -515.08649 -515.08649 0.37319657 9.3483034 -2.9689477 -5.259766 -515.08649 0 33400 -515.08653 -515.08653 -0.70063647 -0.42144114 1.0119164 -2.6923846 -515.08653 0 33500 -515.08653 -515.08653 -0.32999956 -0.22734864 -0.22457477 -0.53807525 -515.08653 0 33600 -515.08653 -515.08653 0.0066272763 -0.047664871 -0.0065319099 0.07407861 -515.08653 0 33700 -515.08653 -515.08653 0.00054997654 -0.0048316588 0.0064365448 4.5043607e-05 -515.08653 0 33708 -515.08653 -515.08653 0.017024437 0.024348129 0.017102359 0.0096228214 -515.08653 0 Loop time of 1.07185 on 1 procs for 557 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 = -515.075737807 -515.086532855 -515.086532855 Force two-norm initial, final = 1.30742 2.5437e-05 Force max component initial, final = 1.23989 1.92406e-05 Final line search alpha, max atom move = 1 1.92406e-05 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86424 | 0.86424 | 0.86424 | 0.0 | 80.63 Neigh | 0.10175 | 0.10175 | 0.10175 | 0.0 | 9.49 Comm | 0.030401 | 0.030401 | 0.030401 | 0.0 | 2.84 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.07 Other | | 0.07457 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5651 ave 5651 max 5651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27931 ave 27931 max 27931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27931 Ave neighs/atom = 240.784 Neighbor list builds = 134 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 : 33708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33708 -515.31775 -515.31775 -425.32817 101.65665 28.028659 -1405.6698 -515.31775 0 33800 -515.32577 -515.32577 -6.0264666 6.4153028 0.89905375 -25.393756 -515.32577 0 33900 -515.3258 -515.3258 1.1993437 2.1521751 0.93589328 0.50996272 -515.3258 0 34000 -515.32581 -515.32581 2.0733948 2.0673521 0.7955548 3.3572776 -515.32581 0 34100 -515.32581 -515.32581 0.31934673 2.7831169 -0.78791179 -1.0371649 -515.32581 0 34200 -515.32581 -515.32581 0.0059591312 -0.01284725 0.071298869 -0.040574225 -515.32581 0 34300 -515.32581 -515.32581 0.1456005 -0.06660568 0.08606619 0.417341 -515.32581 0 34400 -515.32581 -515.32581 -0.0024791243 -0.050353641 0.010697162 0.032219106 -515.32581 0 34500 -515.32581 -515.32581 0.00012238356 0.00043392845 -0.00020055512 0.00013377735 -515.32581 0 34600 -515.32581 -515.32581 -2.3120316e-08 -6.0626497e-08 -3.202489e-08 2.329044e-08 -515.32581 0 34624 -515.32581 -515.32581 -8.2379455e-09 -4.2408752e-08 3.6321375e-09 1.4062778e-08 -515.32581 0 Loop time of 1.64066 on 1 procs for 916 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.317753186 -515.325807385 -515.325807385 Force two-norm initial, final = 1.17447 3.89844e-11 Force max component initial, final = 1.11103 3.34987e-11 Final line search alpha, max atom move = 1 3.34987e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4119 | 1.4119 | 1.4119 | 0.0 | 86.06 Neigh | 0.063835 | 0.063835 | 0.063835 | 0.0 | 3.89 Comm | 0.041408 | 0.041408 | 0.041408 | 0.0 | 2.52 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.001123 | 0.001123 | 0.001123 | 0.0 | 0.07 Other | | 0.1221 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5650 ave 5650 max 5650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27915 ave 27915 max 27915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27915 Ave neighs/atom = 240.647 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 : 34624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34624 -515.541 -515.541 -325.50953 64.57426 145.39625 -1186.4991 -515.541 0 34700 -515.54636 -515.54636 -14.051624 14.485733 -31.124854 -25.515752 -515.54636 0 34800 -515.54646 -515.54646 -0.67948806 0.61431108 -2.8146992 0.1619239 -515.54646 0 34900 -515.54646 -515.54646 -0.13813072 -1.4603856 0.14417941 0.901814 -515.54646 0 35000 -515.54646 -515.54646 -2.4859884 -3.5739179 -1.7530023 -2.131045 -515.54646 0 35100 -515.54646 -515.54646 0.37378171 0.47091225 0.56082072 0.089612144 -515.54646 0 35200 -515.54646 -515.54646 0.13857782 0.06736812 0.27136401 0.077001347 -515.54646 0 35300 -515.54646 -515.54646 0.0164933 -0.050958451 0.13875587 -0.038317516 -515.54646 0 35400 -515.54646 -515.54646 -2.2574315e-05 2.8052068e-05 -6.1201605e-05 -3.4573407e-05 -515.54646 0 35500 -515.54646 -515.54646 1.2513216e-06 -4.7768755e-06 1.8550491e-06 6.675791e-06 -515.54646 0 35513 -515.54646 -515.54646 2.7702653e-06 4.4591258e-06 5.0008698e-06 -1.1491997e-06 -515.54646 0 Loop time of 1.51966 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 = -515.541001614 -515.546463627 -515.546463627 Force two-norm initial, final = 0.999197 5.39415e-09 Force max component initial, final = 0.937401 3.94976e-09 Final line search alpha, max atom move = 1 3.94976e-09 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3251 | 1.3251 | 1.3251 | 0.0 | 87.19 Neigh | 0.042999 | 0.042999 | 0.042999 | 0.0 | 2.83 Comm | 0.037851 | 0.037851 | 0.037851 | 0.0 | 2.49 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.0010631 | 0.0010631 | 0.0010631 | 0.0 | 0.07 Other | | 0.1125 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5658 ave 5658 max 5658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27892 ave 27892 max 27892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27892 Ave neighs/atom = 240.448 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 : 35513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35513 -515.73245 -515.73245 -234.2008 -25.371357 263.64092 -940.87195 -515.73245 0 35600 -515.73576 -515.73576 -23.785543 -18.28046 -3.6337857 -49.442384 -515.73576 0 35700 -515.7358 -515.7358 -1.0871158 -4.1885333 1.4813226 -0.55413661 -515.7358 0 35800 -515.7358 -515.7358 -0.22468929 -0.38363904 -0.090569005 -0.19985983 -515.7358 0 35900 -515.7358 -515.7358 -8.6029117e-05 0.0044338057 0.0035237422 -0.0082156353 -515.7358 0 36000 -515.7358 -515.7358 1.3091505e-06 1.1770547e-06 1.5146874e-06 1.2357093e-06 -515.7358 0 36084 -515.7358 -515.7358 6.2008458e-08 9.1896765e-08 2.5727412e-08 6.8401198e-08 -515.7358 0 Loop time of 0.990806 on 1 procs for 571 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.732447872 -515.73579798 -515.73579798 Force two-norm initial, final = 0.815653 9.56264e-11 Force max component initial, final = 0.74313 7.25647e-11 Final line search alpha, max atom move = 1 7.25647e-11 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84209 | 0.84209 | 0.84209 | 0.0 | 84.99 Neigh | 0.0515 | 0.0515 | 0.0515 | 0.0 | 5.20 Comm | 0.025926 | 0.025926 | 0.025926 | 0.0 | 2.62 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.07 Other | | 0.07051 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5657 ave 5657 max 5657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27910 ave 27910 max 27910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27910 Ave neighs/atom = 240.603 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 : 36084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36084 -515.88312 -515.88312 -159.99867 -153.772 370.54457 -696.76857 -515.88312 0 36100 -515.88473 -515.88473 26.599435 24.197574 12.116794 43.483937 -515.88473 0 36200 -515.88495 -515.88495 -1.844938 -5.0604317 -0.70831022 0.23392805 -515.88495 0 36300 -515.88496 -515.88496 -0.42168731 0.12817644 -1.1854725 -0.20776582 -515.88496 0 36400 -515.88496 -515.88496 -0.21504483 -0.28723663 -0.05832625 -0.29957162 -515.88496 0 36500 -515.88496 -515.88496 0.00626545 0.0041221281 0.0087340091 0.0059402129 -515.88496 0 36600 -515.88496 -515.88496 5.5859428e-07 3.0330452e-07 5.0008741e-07 8.7239093e-07 -515.88496 0 36638 -515.88496 -515.88496 -2.8494071e-09 -4.0237794e-09 -9.4244854e-09 4.9000435e-09 -515.88496 0 Loop time of 0.976008 on 1 procs for 554 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.883124077 -515.884957522 -515.884957522 Force two-norm initial, final = 0.665663 1.85728e-11 Force max component initial, final = 0.550231 7.44039e-12 Final line search alpha, max atom move = 1 7.44039e-12 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83768 | 0.83768 | 0.83768 | 0.0 | 85.83 Neigh | 0.040148 | 0.040148 | 0.040148 | 0.0 | 4.11 Comm | 0.024657 | 0.024657 | 0.024657 | 0.0 | 2.53 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.07 Other | | 0.07272 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5640 ave 5640 max 5640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27882 ave 27882 max 27882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27882 Ave neighs/atom = 240.362 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 : 36638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36638 -515.98859 -515.98859 -101.70937 -297.62429 459.37867 -466.88249 -515.98859 0 36700 -515.98942 -515.98942 -5.4603386 5.9702143 -32.427798 10.076568 -515.98942 0 36800 -515.98945 -515.98945 -2.4855394 -4.9953858 -2.632188 0.17095543 -515.98945 0 36900 -515.98945 -515.98945 0.21478835 1.9527771 -0.43161998 -0.87679211 -515.98945 0 37000 -515.98945 -515.98945 -0.20166881 -0.25246703 -0.24651472 -0.10602468 -515.98945 0 37100 -515.98945 -515.98945 -0.0015338361 -0.003156577 0.0049661438 -0.0064110749 -515.98945 0 37200 -515.98945 -515.98945 -0.00066059012 -0.00098150086 -0.00029427975 -0.00070598974 -515.98945 0 37247 -515.98945 -515.98945 7.6585802e-06 6.5283204e-05 -5.4408501e-06 -3.6866614e-05 -515.98945 0 Loop time of 1.11345 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 = -515.988587113 -515.989450928 -515.989450928 Force two-norm initial, final = 0.584326 9.89057e-08 Force max component initial, final = 0.368653 5.15509e-08 Final line search alpha, max atom move = 1 5.15509e-08 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94129 | 0.94129 | 0.94129 | 0.0 | 84.54 Neigh | 0.061847 | 0.061847 | 0.061847 | 0.0 | 5.55 Comm | 0.028565 | 0.028565 | 0.028565 | 0.0 | 2.57 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.07 Other | | 0.08086 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5640 ave 5640 max 5640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27913 ave 27913 max 27913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27913 Ave neighs/atom = 240.629 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 : 37247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37247 -516.0487 -516.0487 -54.996329 -432.57994 525.76594 -258.17499 -516.0487 0 37300 -516.04903 -516.04903 5.0286931 2.3026215 0.43163926 12.351818 -516.04903 0 37400 -516.04904 -516.04904 -2.5845217 -4.9182778 -1.7807336 -1.0545537 -516.04904 0 37500 -516.04904 -516.04904 -0.13569452 -1.1783823 0.37648443 0.39481428 -516.04904 0 37600 -516.04904 -516.04904 0.74253978 -2.2964791 2.3970793 2.1270191 -516.04904 0 37624 -516.04904 -516.04904 0.017939135 0.14631537 -0.11468392 0.022185958 -516.04904 0 Loop time of 0.66107 on 1 procs for 377 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.048695714 -516.049037778 -516.049037778 Force two-norm initial, final = 0.580131 0.000154982 Force max component initial, final = 0.415122 0.000115544 Final line search alpha, max atom move = 1 0.000115544 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.573 | 0.573 | 0.573 | 0.0 | 86.68 Neigh | 0.022432 | 0.022432 | 0.022432 | 0.0 | 3.39 Comm | 0.016337 | 0.016337 | 0.016337 | 0.0 | 2.47 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.07 Other | | 0.04876 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27929 ave 27929 max 27929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27929 Ave neighs/atom = 240.767 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 : 37624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37624 -516.06708 -516.06708 -15.873571 -537.32904 566.18546 -76.477134 -516.06708 0 37700 -516.06723 -516.06723 3.4135948 3.4535283 2.7591713 4.0280846 -516.06723 0 37800 -516.06723 -516.06723 -0.086256554 0.2355094 -0.043044278 -0.45123479 -516.06723 0 37900 -516.06723 -516.06723 0.010819512 -0.0019611502 0.11255038 -0.078130689 -516.06723 0 38000 -516.06723 -516.06723 0.0098689183 0.0086408505 0.0088017683 0.012164136 -516.06723 0 38100 -516.06723 -516.06723 3.7310128e-05 2.9101628e-05 3.7185311e-05 4.5643444e-05 -516.06723 0 38200 -516.06723 -516.06723 -2.1362849e-07 -1.1604952e-07 -2.3452685e-07 -2.9030909e-07 -516.06723 0 38236 -516.06723 -516.06723 -5.6340977e-09 -2.3338942e-08 8.3345366e-09 -1.8978878e-09 -516.06723 0 Loop time of 1.04596 on 1 procs for 612 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.067079581 -516.067228449 -516.067228449 Force two-norm initial, final = 0.619798 3.66723e-11 Force max component initial, final = 0.447021 1.84316e-11 Final line search alpha, max atom move = 1 1.84316e-11 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93617 | 0.93617 | 0.93617 | 0.0 | 89.50 Neigh | 0.0034389 | 0.0034389 | 0.0034389 | 0.0 | 0.33 Comm | 0.024914 | 0.024914 | 0.024914 | 0.0 | 2.38 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.07 Other | | 0.0805 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27928 ave 27928 max 27928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27928 Ave neighs/atom = 240.759 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 : 38236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38236 -516.06128 -516.06128 5.9950136 1.8211615 -9.5162138 25.680093 -516.06128 0 38300 -516.06129 -516.06129 -0.11083881 -0.10148554 -0.11154429 -0.11948661 -516.06129 0 38400 -516.06129 -516.06129 -0.0014316512 -0.0016663848 -0.00020836959 -0.0024201992 -516.06129 0 38500 -516.06129 -516.06129 -1.2899238e-05 8.9755844e-05 -6.3257823e-05 -6.5195735e-05 -516.06129 0 38600 -516.06129 -516.06129 -7.0256805e-07 -3.0445131e-06 7.113567e-07 2.2545221e-07 -516.06129 0 38678 -516.06129 -516.06129 6.1414287e-09 3.5767435e-09 6.5611481e-09 8.2863945e-09 -516.06129 0 Loop time of 0.693521 on 1 procs for 442 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.061282602 -516.06128506 -516.06128506 Force two-norm initial, final = 0.0229825 1.00557e-11 Force max component initial, final = 0.0202751 6.54227e-12 Final line search alpha, max atom move = 1 6.54227e-12 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62344 | 0.62344 | 0.62344 | 0.0 | 89.89 Neigh | 0.0030789 | 0.0030789 | 0.0030789 | 0.0 | 0.44 Comm | 0.016247 | 0.016247 | 0.016247 | 0.0 | 2.34 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.07 Other | | 0.05016 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27923 ave 27923 max 27923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27923 Ave neighs/atom = 240.716 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 : 38678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38678 -516.04317 -516.04317 19.386224 -595.82313 574.31327 79.668528 -516.04317 0 38700 -516.04333 -516.04333 -0.2258912 -1.0758559 -1.5414498 1.9396321 -516.04333 0 38800 -516.04333 -516.04333 -0.0095041957 0.013799346 0.073368688 -0.11568062 -516.04333 0 38900 -516.04333 -516.04333 0.0005891539 -0.0034916044 0.0087080325 -0.0034489664 -516.04333 0 38920 -516.04333 -516.04333 0.0052816463 0.006929639 0.0046730505 0.0042422494 -516.04333 0 Loop time of 0.415627 on 1 procs for 242 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.043172952 -516.043334535 -516.043334535 Force two-norm initial, final = 0.656907 7.43829e-06 Force max component initial, final = 0.470418 5.47283e-06 Final line search alpha, max atom move = 1 5.47283e-06 Iterations, force evaluations = 242 484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36927 | 0.36927 | 0.36927 | 0.0 | 88.85 Neigh | 0.0054767 | 0.0054767 | 0.0054767 | 0.0 | 1.32 Comm | 0.0098157 | 0.0098157 | 0.0098157 | 0.0 | 2.36 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.07 Other | | 0.03071 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27915 ave 27915 max 27915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27915 Ave neighs/atom = 240.647 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 : 38920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38920 -515.9988 -515.9988 53.074475 -600.24953 559.84888 199.62407 -515.9988 0 39000 -515.99907 -515.99907 -1.2229551 -1.2843603 -0.996295 -1.3882099 -515.99907 0 39100 -515.99907 -515.99907 0.84596155 1.7028978 1.2006323 -0.36564546 -515.99907 0 39200 -515.99907 -515.99907 0.058720525 0.19370882 -0.051486129 0.033938884 -515.99907 0 39300 -515.99907 -515.99907 -0.0025686842 -0.013006872 0.00657487 -0.0012740512 -515.99907 0 39400 -515.99907 -515.99907 -4.2357913e-05 -0.00055223862 0.0005926072 -0.00016744231 -515.99907 0 39500 -515.99907 -515.99907 3.3392594e-07 1.0154245e-07 5.6302975e-07 3.3720561e-07 -515.99907 0 39600 -515.99907 -515.99907 -8.3950667e-09 8.4965847e-09 2.0914578e-08 -5.4596363e-08 -515.99907 0 39630 -515.99907 -515.99907 1.9046222e-09 8.9702355e-09 3.3727101e-09 -6.6290791e-09 -515.99907 0 Loop time of 1.19812 on 1 procs for 710 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.998798584 -515.999070302 -515.999070302 Force two-norm initial, final = 0.669507 1.14679e-11 Force max component initial, final = 0.473918 7.08466e-12 Final line search alpha, max atom move = 1 7.08466e-12 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.065 | 1.065 | 1.065 | 0.0 | 88.89 Neigh | 0.016076 | 0.016076 | 0.016076 | 0.0 | 1.34 Comm | 0.028447 | 0.028447 | 0.028447 | 0.0 | 2.37 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.00078988 | 0.00078988 | 0.00078988 | 0.0 | 0.07 Other | | 0.08762 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27899 ave 27899 max 27899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27899 Ave neighs/atom = 240.509 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 : 39630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39630 -515.93758 -515.93758 87.710936 -548.0353 519.65595 291.51216 -515.93758 0 39700 -515.93798 -515.93798 -0.19543993 1.2712385 -3.6124213 1.7548631 -515.93798 0 39800 -515.93798 -515.93798 0.95796006 1.3379005 0.36986509 1.1661146 -515.93798 0 39877 -515.93798 -515.93798 -0.13440339 -0.051191435 -0.14701794 -0.20500081 -515.93798 0 Loop time of 0.436138 on 1 procs for 247 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 = -515.93758432 -515.937978817 -515.937978817 Force two-norm initial, final = 0.644373 0.00021271 Force max component initial, final = 0.432706 0.000161853 Final line search alpha, max atom move = 1 0.000161853 Iterations, force evaluations = 247 494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38218 | 0.38218 | 0.38218 | 0.0 | 87.63 Neigh | 0.011834 | 0.011834 | 0.011834 | 0.0 | 2.71 Comm | 0.010402 | 0.010402 | 0.010402 | 0.0 | 2.38 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.01 Modify | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.07 Other | | 0.03138 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27911 ave 27911 max 27911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27911 Ave neighs/atom = 240.612 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 : 39877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39877 -515.86912 -515.86912 123.89676 -444.13696 456.77701 359.05023 -515.86912 0 39900 -515.86955 -515.86955 -17.862661 -95.058378 24.917844 16.552551 -515.86955 0 40000 -515.8696 -515.8696 -0.19643637 -2.107836 0.33454526 1.1839816 -515.8696 0 40100 -515.8696 -515.8696 -0.41810175 0.41013294 -1.3895945 -0.27484367 -515.8696 0 40200 -515.8696 -515.8696 0.15516536 0.22852284 0.12938011 0.10759313 -515.8696 0 40300 -515.8696 -515.8696 -0.050124708 -0.11839372 0.0024270339 -0.034407435 -515.8696 0 40400 -515.8696 -515.8696 -7.5013971e-06 -3.534387e-06 -7.0313255e-06 -1.1938479e-05 -515.8696 0 40496 -515.8696 -515.8696 -1.5463923e-06 -1.4793468e-06 -7.0566966e-07 -2.4541606e-06 -515.8696 0 Loop time of 1.08786 on 1 procs for 619 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.869115961 -515.869597999 -515.869597999 Force two-norm initial, final = 0.585075 2.33498e-09 Force max component initial, final = 0.360671 1.93772e-09 Final line search alpha, max atom move = 1 1.93772e-09 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95915 | 0.95915 | 0.95915 | 0.0 | 88.17 Neigh | 0.022007 | 0.022007 | 0.022007 | 0.0 | 2.02 Comm | 0.026135 | 0.026135 | 0.026135 | 0.0 | 2.40 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.07 Other | | 0.07965 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27943 ave 27943 max 27943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27943 Ave neighs/atom = 240.888 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 : 40496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40496 -515.80211 -515.80211 156.61019 -304.75077 375.89141 398.68994 -515.80211 0 40500 -515.80225 -515.80225 -346.46043 -547.30871 -408.05094 -84.021644 -515.80225 0 40600 -515.80261 -515.80261 1.3444923 3.3478124 2.7805518 -2.0948874 -515.80261 0 40700 -515.80261 -515.80261 0.95150579 0.27828709 1.3939272 1.1823031 -515.80261 0 40800 -515.80261 -515.80261 0.6975587 0.24032702 1.2957633 0.5565858 -515.80261 0 40900 -515.80261 -515.80261 -0.065348328 -0.026100796 -0.62081753 0.45087334 -515.80261 0 41000 -515.80261 -515.80261 -0.11885435 -0.14145515 -0.12018977 -0.094918119 -515.80261 0 41100 -515.80261 -515.80261 -0.0003391725 0.00088737731 -0.003672893 0.0017679982 -515.80261 0 41200 -515.80261 -515.80261 -0.00036019514 -0.0046577423 -0.00029315013 0.003870307 -515.80261 0 41300 -515.80261 -515.80261 -1.0262758e-08 1.999818e-08 2.6795841e-08 -7.7582294e-08 -515.80261 0 41353 -515.80261 -515.80261 -5.3968154e-08 -1.1519917e-08 -6.0132053e-08 -9.0252493e-08 -515.80261 0 Loop time of 1.48352 on 1 procs for 857 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 = -515.802109578 -515.802613688 -515.802613688 Force two-norm initial, final = 0.504337 8.70574e-11 Force max component initial, final = 0.31483 7.12665e-11 Final line search alpha, max atom move = 1 7.12665e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3133 | 1.3133 | 1.3133 | 0.0 | 88.52 Neigh | 0.025316 | 0.025316 | 0.025316 | 0.0 | 1.71 Comm | 0.035899 | 0.035899 | 0.035899 | 0.0 | 2.42 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.02 Modify | 0.0010159 | 0.0010159 | 0.0010159 | 0.0 | 0.07 Other | | 0.1078 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27943 ave 27943 max 27943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27943 Ave neighs/atom = 240.888 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 : 41353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41353 -515.74363 -515.74363 172.32293 -164.82045 280.6189 401.17033 -515.74363 0 41400 -515.74406 -515.74406 -9.4365465 -15.139095 2.3920907 -15.562635 -515.74406 0 41500 -515.74408 -515.74408 0.10365447 0.22630666 -0.053117807 0.13777456 -515.74408 0 41600 -515.74408 -515.74408 -0.00047066701 0.12177821 0.202451 -0.32564121 -515.74408 0 41675 -515.74408 -515.74408 -0.0020198374 -0.0020753502 -0.0015002367 -0.0024839254 -515.74408 0 Loop time of 0.584983 on 1 procs for 322 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.743632017 -515.744075666 -515.744075666 Force two-norm initial, final = 0.417131 3.83664e-06 Force max component initial, final = 0.31682 1.96161e-06 Final line search alpha, max atom move = 1 1.96161e-06 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4998 | 0.4998 | 0.4998 | 0.0 | 85.44 Neigh | 0.028798 | 0.028798 | 0.028798 | 0.0 | 4.92 Comm | 0.014608 | 0.014608 | 0.014608 | 0.0 | 2.50 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.06 Other | | 0.04132 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27927 ave 27927 max 27927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27927 Ave neighs/atom = 240.75 Neighbor list builds = 45 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 : 41675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41675 -515.6989 -515.6989 154.61783 -72.387388 173.80723 362.43365 -515.6989 0 41700 -515.69918 -515.69918 10.189881 75.501515 9.6971224 -54.628996 -515.69918 0 41800 -515.69921 -515.69921 0.41577561 -1.4680986 2.8858688 -0.17044343 -515.69921 0 41900 -515.69921 -515.69921 0.3957916 -0.83724268 0.19734868 1.8272688 -515.69921 0 42000 -515.69921 -515.69921 -0.6312356 -0.73053765 0.47577611 -1.6389453 -515.69921 0 42100 -515.69921 -515.69921 0.01101134 0.028733103 -0.0036677922 0.0079687105 -515.69921 0 42200 -515.69921 -515.69921 7.5727017e-05 -0.00083090252 0.00060853995 0.00044954362 -515.69921 0 42300 -515.69921 -515.69921 3.1022855e-08 5.3601538e-08 -1.5443457e-07 1.939016e-07 -515.69921 0 42314 -515.69921 -515.69921 1.1976091e-06 9.2582106e-07 4.5109496e-07 2.2159112e-06 -515.69921 0 Loop time of 1.13924 on 1 procs for 639 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.69890061 -515.699208544 -515.699208544 Force two-norm initial, final = 0.329486 1.97816e-09 Force max component initial, final = 0.28626 1.75015e-09 Final line search alpha, max atom move = 1 1.75015e-09 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0079 | 1.0079 | 1.0079 | 0.0 | 88.47 Neigh | 0.018952 | 0.018952 | 0.018952 | 0.0 | 1.66 Comm | 0.026879 | 0.026879 | 0.026879 | 0.0 | 2.36 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.07 Other | | 0.08458 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27927 ave 27927 max 27927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27927 Ave neighs/atom = 240.75 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42314 -515.67128 -515.67128 108.72432 -25.533785 60.833813 290.87292 -515.67128 0 42400 -515.67143 -515.67143 4.2559705 11.672711 8.2925061 -7.1973057 -515.67143 0 42500 -515.67143 -515.67143 1.4407435 0.60007817 2.5098649 1.2122874 -515.67143 0 42600 -515.67144 -515.67144 -0.23605989 -0.46377832 -0.87992637 0.63552503 -515.67144 0 42700 -515.67144 -515.67144 0.13899331 0.19344409 -0.59211488 0.81565072 -515.67144 0 42800 -515.67144 -515.67144 0.00033485322 0.00059779409 0.0021281036 -0.001721338 -515.67144 0 42834 -515.67144 -515.67144 0.011316864 0.019374465 0.0061907825 0.0083853452 -515.67144 0 Loop time of 0.919257 on 1 procs for 520 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 = -515.671280495 -515.671435489 -515.671435489 Force two-norm initial, final = 0.239014 1.74707e-05 Force max component initial, final = 0.229763 1.53054e-05 Final line search alpha, max atom move = 1 1.53054e-05 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80361 | 0.80361 | 0.80361 | 0.0 | 87.42 Neigh | 0.025702 | 0.025702 | 0.025702 | 0.0 | 2.80 Comm | 0.02289 | 0.02289 | 0.02289 | 0.0 | 2.49 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 0.07 Other | | 0.06632 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27925 ave 27925 max 27925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27925 Ave neighs/atom = 240.733 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 : 42834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42834 -515.66216 -515.66216 46.77307 -2.3428272 -52.986984 195.64902 -515.66216 0 42900 -515.66221 -515.66221 -4.5470157 0.43635633 -12.290316 -1.7870876 -515.66221 0 43000 -515.66221 -515.66221 -0.69851673 -0.89281828 -0.75282605 -0.44990585 -515.66221 0 43100 -515.66221 -515.66221 -0.70079953 -1.7811332 -0.40469521 0.083429793 -515.66221 0 43200 -515.66221 -515.66221 -0.32367291 -0.38331233 -0.32394257 -0.26376384 -515.66221 0 43300 -515.66221 -515.66221 0.023780231 -0.076942629 0.062371337 0.085911985 -515.66221 0 43400 -515.66221 -515.66221 -0.0060590697 0.0084697213 -0.01074561 -0.015901321 -515.66221 0 43500 -515.66221 -515.66221 0.0011391902 -0.0014669383 0.002101237 0.0027832719 -515.66221 0 43600 -515.66221 -515.66221 -2.1393937e-06 -2.3843578e-06 -2.0578273e-06 -1.9759961e-06 -515.66221 0 43700 -515.66221 -515.66221 4.0862975e-09 -3.368708e-08 2.6476422e-08 1.946955e-08 -515.66221 0 43728 -515.66221 -515.66221 -1.5788713e-08 -2.3021174e-08 -1.9313086e-08 -5.0318799e-09 -515.66221 0 Loop time of 1.55484 on 1 procs for 894 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 = -515.662158054 -515.662211021 -515.662211021 Force two-norm initial, final = 0.161278 4.00657e-11 Force max component initial, final = 0.154557 1.81866e-11 Final line search alpha, max atom move = 1 1.81866e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.386 | 1.386 | 1.386 | 0.0 | 89.14 Neigh | 0.014765 | 0.014765 | 0.014765 | 0.0 | 0.95 Comm | 0.03693 | 0.03693 | 0.03693 | 0.0 | 2.38 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.01 Modify | 0.00099325 | 0.00099325 | 0.00099325 | 0.0 | 0.06 Other | | 0.116 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 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 : 43728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43728 -515.67105 -515.67105 -19.134519 21.051308 -163.60815 85.153287 -515.67105 0 43800 -515.67109 -515.67109 -0.20019696 -0.90992156 3.5263329 -3.2170023 -515.67109 0 43900 -515.67109 -515.67109 -0.14513924 0.81883295 0.7841513 -2.038402 -515.67109 0 44000 -515.67109 -515.67109 -0.023897517 -0.86930205 0.6073497 0.1902598 -515.67109 0 44100 -515.67109 -515.67109 0.016966439 0.10807639 -0.048253074 -0.0089239986 -515.67109 0 44200 -515.67109 -515.67109 -0.0026605892 -0.0012951241 -0.0041971133 -0.0024895301 -515.67109 0 44300 -515.67109 -515.67109 -2.7754516e-05 -0.00025263151 0.00018957385 -2.0205889e-05 -515.67109 0 44376 -515.67109 -515.67109 1.6005725e-07 1.9129713e-06 1.4220776e-06 -2.8548771e-06 -515.67109 0 Loop time of 1.12058 on 1 procs for 648 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 = -515.671052698 -515.671094567 -515.671094567 Force two-norm initial, final = 0.150799 2.94884e-09 Force max component initial, final = 0.12925 2.25523e-09 Final line search alpha, max atom move = 1 2.25523e-09 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0051 | 1.0051 | 1.0051 | 0.0 | 89.70 Neigh | 0.0049615 | 0.0049615 | 0.0049615 | 0.0 | 0.44 Comm | 0.025714 | 0.025714 | 0.025714 | 0.0 | 2.29 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.07 Other | | 0.08387 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 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 : 44376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44376 -515.69588 -515.69588 -71.903067 75.302866 -266.79983 -24.212235 -515.69588 0 44400 -515.69599 -515.69599 -1.8944182 -2.104368 -1.3834484 -2.1954383 -515.69599 0 44500 -515.69599 -515.69599 0.029524375 0.64157126 -0.30961492 -0.24338322 -515.69599 0 44600 -515.69599 -515.69599 -0.043773901 -0.054811439 -0.32738438 0.25087411 -515.69599 0 44700 -515.69599 -515.69599 -0.0074071009 -0.007069589 0.0065506326 -0.021702346 -515.69599 0 44800 -515.69599 -515.69599 2.1138117e-05 3.0278276e-05 1.209721e-05 2.1038863e-05 -515.69599 0 44861 -515.69599 -515.69599 1.9307732e-08 4.5184666e-08 4.1455726e-09 8.5929571e-09 -515.69599 0 Loop time of 0.842931 on 1 procs for 485 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.695876939 -515.695992609 -515.695992609 Force two-norm initial, final = 0.227753 4.93349e-11 Force max component initial, final = 0.210769 3.5692e-11 Final line search alpha, max atom move = 1 3.5692e-11 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75702 | 0.75702 | 0.75702 | 0.0 | 89.81 Neigh | 0.0027671 | 0.0027671 | 0.0027671 | 0.0 | 0.33 Comm | 0.019611 | 0.019611 | 0.019611 | 0.0 | 2.33 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.07 Other | | 0.06281 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27955 ave 27955 max 27955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27955 Ave neighs/atom = 240.991 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 : 44861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44861 -515.73317 -515.73317 -96.188486 181.74516 -358.50542 -111.8052 -515.73317 0 44900 -515.73339 -515.73339 0.82966828 3.1216471 3.1123355 -3.7449777 -515.73339 0 45000 -515.73339 -515.73339 -0.62319902 -1.0008932 -0.80820849 -0.060495328 -515.73339 0 45100 -515.73339 -515.73339 -0.70661708 -0.77731122 -0.26653704 -1.076003 -515.73339 0 45200 -515.73339 -515.73339 -0.58640189 -0.40506117 -1.0735648 -0.28057967 -515.73339 0 45300 -515.73339 -515.73339 -0.0011560006 0.02245109 -0.0066474389 -0.019271653 -515.73339 0 45309 -515.73339 -515.73339 0.036422397 0.024247041 0.038982701 0.04603745 -515.73339 0 Loop time of 0.788508 on 1 procs for 448 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 = -515.733170481 -515.733392129 -515.733392129 Force two-norm initial, final = 0.338246 5.14495e-05 Force max component initial, final = 0.283202 3.63661e-05 Final line search alpha, max atom move = 1 3.63661e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70359 | 0.70359 | 0.70359 | 0.0 | 89.23 Neigh | 0.00894 | 0.00894 | 0.00894 | 0.0 | 1.13 Comm | 0.018216 | 0.018216 | 0.018216 | 0.0 | 2.31 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.07 Other | | 0.05707 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27967 ave 27967 max 27967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27967 Ave neighs/atom = 241.095 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 : 45309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45309 -515.77792 -515.77792 -99.423236 307.76251 -437.42481 -168.60741 -515.77792 0 45400 -515.77823 -515.77823 2.9572179 -0.50126891 4.9115403 4.4613824 -515.77823 0 45500 -515.77823 -515.77823 0.54295587 0.85895131 0.58518051 0.18473577 -515.77823 0 45600 -515.77823 -515.77823 0.00037681536 0.0029588679 0.00090266502 -0.0027310868 -515.77823 0 45693 -515.77823 -515.77823 -8.7577821e-05 -8.1957746e-05 -7.8635881e-05 -0.00010213984 -515.77823 0 Loop time of 0.681335 on 1 procs for 384 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 = -515.777923595 -515.778226908 -515.778226908 Force two-norm initial, final = 0.450602 3.08465e-07 Force max component initial, final = 0.34552 8.06788e-08 Final line search alpha, max atom move = 1 8.06788e-08 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60187 | 0.60187 | 0.60187 | 0.0 | 88.34 Neigh | 0.013712 | 0.013712 | 0.013712 | 0.0 | 2.01 Comm | 0.016096 | 0.016096 | 0.016096 | 0.0 | 2.36 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.01 Modify | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.07 Other | | 0.0491 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28005 ave 28005 max 28005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28005 Ave neighs/atom = 241.422 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 : 45693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45693 -515.82329 -515.82329 -88.567856 422.74174 -501.02987 -187.41544 -515.82329 0 45700 -515.82354 -515.82354 -6.0720201 -38.503582 11.727537 8.5599844 -515.82354 0 45800 -515.8236 -515.8236 -0.46873364 -6.5958456 -5.7103045 10.899949 -515.8236 0 45900 -515.82361 -515.82361 0.68407926 0.12479731 1.6289607 0.29847975 -515.82361 0 46000 -515.82361 -515.82361 -0.15748294 -0.91500931 0.37191768 0.07064282 -515.82361 0 46100 -515.82361 -515.82361 -0.076362602 0.0041902864 -0.12384372 -0.10943437 -515.82361 0 46200 -515.82361 -515.82361 0.00094117252 -0.016216777 -0.018048176 0.03708847 -515.82361 0 46233 -515.82361 -515.82361 0.00050625297 0.0012006148 -0.0038703348 0.0041884788 -515.82361 0 Loop time of 0.975062 on 1 procs for 540 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 = -515.823286192 -515.823606396 -515.823606396 Force two-norm initial, final = 0.544129 8.46353e-06 Force max component initial, final = 0.395732 3.30823e-06 Final line search alpha, max atom move = 1 3.30823e-06 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84318 | 0.84318 | 0.84318 | 0.0 | 86.47 Neigh | 0.039272 | 0.039272 | 0.039272 | 0.0 | 4.03 Comm | 0.02346 | 0.02346 | 0.02346 | 0.0 | 2.41 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.07 Other | | 0.06832 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28017 ave 28017 max 28017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28017 Ave neighs/atom = 241.526 Neighbor list builds = 57 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 : 46233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46233 -515.8609 -515.8609 -64.941834 511.89289 -545.0393 -161.6791 -515.8609 0 46300 -515.86116 -515.86116 2.1803014 4.266527 7.8000065 -5.5256293 -515.86116 0 46400 -515.86117 -515.86117 -0.16216504 1.2551826 0.91605428 -2.657732 -515.86117 0 46500 -515.86117 -515.86117 -0.66854262 0.57674574 -2.2422602 -0.34011342 -515.86117 0 46600 -515.86117 -515.86117 -0.041908149 -0.016790874 -0.37517873 0.26624516 -515.86117 0 46700 -515.86117 -515.86117 0.030650375 0.024367424 0.04161772 0.025965979 -515.86117 0 46800 -515.86117 -515.86117 8.0469093e-05 8.4446306e-05 6.9654261e-05 8.7306713e-05 -515.86117 0 46900 -515.86117 -515.86117 6.2993068e-08 3.929048e-07 2.1060078e-07 -4.1452637e-07 -515.86117 0 46978 -515.86117 -515.86117 -2.3658133e-08 -2.0521628e-08 -1.5872485e-08 -3.4580286e-08 -515.86117 0 Loop time of 1.31556 on 1 procs for 745 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 = -515.860904892 -515.861168176 -515.861168176 Force two-norm initial, final = 0.60729 5.6668e-11 Force max component initial, final = 0.430462 2.73112e-11 Final line search alpha, max atom move = 1 2.73112e-11 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1766 | 1.1766 | 1.1766 | 0.0 | 89.43 Neigh | 0.010854 | 0.010854 | 0.010854 | 0.0 | 0.83 Comm | 0.030507 | 0.030507 | 0.030507 | 0.0 | 2.32 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 0.07 Other | | 0.09653 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28021 ave 28021 max 28021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28021 Ave neighs/atom = 241.56 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 : 46978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46978 -515.88165 -515.88165 -31.457408 561.45017 -565.61697 -90.205423 -515.88165 0 47000 -515.88182 -515.88182 5.6461754 4.379683 4.4182788 8.1405645 -515.88182 0 47100 -515.88182 -515.88182 -1.9753079 -2.327874 1.1755508 -4.7736006 -515.88182 0 47200 -515.88182 -515.88182 -0.19718869 1.1556758 -1.1996062 -0.5476357 -515.88182 0 47300 -515.88182 -515.88182 0.58956816 0.29081141 0.33772412 1.1401689 -515.88182 0 47400 -515.88182 -515.88182 -0.052191984 -0.13896132 0.012666519 -0.030281151 -515.88182 0 47500 -515.88182 -515.88182 4.569265e-06 -1.8583835e-05 3.5576068e-05 -3.284438e-06 -515.88182 0 47600 -515.88182 -515.88182 2.221003e-07 1.8679562e-07 2.7691953e-07 2.0258575e-07 -515.88182 0 47652 -515.88182 -515.88182 -7.3763192e-08 -9.1552371e-08 -5.4124936e-08 -7.5612268e-08 -515.88182 0 Loop time of 1.17971 on 1 procs for 674 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 = -515.881652674 -515.881824768 -515.881824768 Force two-norm initial, final = 0.634283 1.14112e-10 Force max component initial, final = 0.44669 7.22799e-11 Final line search alpha, max atom move = 1 7.22799e-11 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0574 | 1.0574 | 1.0574 | 0.0 | 89.63 Neigh | 0.0088484 | 0.0088484 | 0.0088484 | 0.0 | 0.75 Comm | 0.026875 | 0.026875 | 0.026875 | 0.0 | 2.28 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.07 Other | | 0.08562 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28033 ave 28033 max 28033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28033 Ave neighs/atom = 241.664 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 : 47652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47652 -515.87661 -515.87661 8.2925889 561.65779 -560.00382 23.223796 -515.87661 0 47700 -515.87674 -515.87674 1.1968072 1.1901042 4.3192303 -1.9189128 -515.87674 0 47800 -515.87674 -515.87674 0.75979287 0.16109155 0.9038922 1.2143949 -515.87674 0 47900 -515.87674 -515.87674 -4.3223445e-05 -0.00039080786 6.6652186e-05 0.00019448534 -515.87674 0 48000 -515.87674 -515.87674 -4.7593013e-06 -6.4190486e-06 6.2080856e-06 -1.4066941e-05 -515.87674 0 48084 -515.87674 -515.87674 8.8302299e-09 1.1130331e-08 1.0734465e-08 4.6258944e-09 -515.87674 0 Loop time of 0.748719 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 = -515.876611166 -515.87674306 -515.87674306 Force two-norm initial, final = 0.626792 1.79246e-11 Force max component initial, final = 0.443552 8.78744e-12 Final line search alpha, max atom move = 1 8.78744e-12 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67468 | 0.67468 | 0.67468 | 0.0 | 90.11 Neigh | 0.0010991 | 0.0010991 | 0.0010991 | 0.0 | 0.15 Comm | 0.017075 | 0.017075 | 0.017075 | 0.0 | 2.28 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.07 Other | | 0.05525 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28027 ave 28027 max 28027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28027 Ave neighs/atom = 241.612 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 : 48084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48084 -515.83818 -515.83818 51.028935 509.64992 -527.22416 170.66105 -515.83818 0 48100 -515.83842 -515.83842 3.9042828 6.2425698 -8.1579211 13.6282 -515.83842 0 48200 -515.83844 -515.83844 1.1216312 2.3875653 0.72061589 0.25671234 -515.83844 0 48300 -515.83844 -515.83844 0.77380195 1.0592654 -1.5848684 2.8470088 -515.83844 0 48400 -515.83844 -515.83844 0.40292018 -0.01856972 1.2882622 -0.060931906 -515.83844 0 48500 -515.83844 -515.83844 0.0033041824 -0.026604091 0.11587383 -0.079357191 -515.83844 0 48589 -515.83844 -515.83844 0.00013819261 0.0053531076 0.00058994005 -0.0055284699 -515.83844 0 Loop time of 0.893434 on 1 procs for 505 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 = -515.83818371 -515.83843988 -515.83843988 Force two-norm initial, final = 0.597522 6.13489e-06 Force max component initial, final = 0.416361 4.36585e-06 Final line search alpha, max atom move = 1 4.36585e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78714 | 0.78714 | 0.78714 | 0.0 | 88.10 Neigh | 0.021998 | 0.021998 | 0.021998 | 0.0 | 2.46 Comm | 0.020999 | 0.020999 | 0.020999 | 0.0 | 2.35 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.07 Other | | 0.06253 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28030 ave 28030 max 28030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28030 Ave neighs/atom = 241.638 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48589 -515.76118 -515.76118 94.592505 410.95016 -468.59741 341.42476 -515.76118 0 48600 -515.76172 -515.76172 -16.372857 -7.3239731 4.014976 -45.809573 -515.76172 0 48700 -515.76183 -515.76183 0.35139981 12.475103 -24.758376 13.337472 -515.76183 0 48800 -515.76184 -515.76184 -1.2969374 0.76450859 -1.7203723 -2.9349484 -515.76184 0 48900 -515.76184 -515.76184 -1.3229712 0.39823056 -1.9931936 -2.3739506 -515.76184 0 49000 -515.76184 -515.76184 0.0095270726 0.010058619 0.014214785 0.0043078134 -515.76184 0 49100 -515.76184 -515.76184 0.00035129788 0.00079438662 -0.00035699825 0.00061650529 -515.76184 0 49200 -515.76184 -515.76184 3.6706178e-05 4.6785703e-05 4.6276243e-05 1.7056588e-05 -515.76184 0 49300 -515.76184 -515.76184 4.4820419e-07 -3.9681123e-07 1.1570308e-06 5.8439299e-07 -515.76184 0 49302 -515.76184 -515.76184 1.2642406e-08 8.988238e-09 2.459945e-08 4.3395283e-09 -515.76184 0 Loop time of 1.27895 on 1 procs for 713 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 = -515.761178487 -515.761838373 -515.761838373 Force two-norm initial, final = 0.572853 1.33202e-10 Force max component initial, final = 0.370079 3.06677e-11 Final line search alpha, max atom move = 1 3.06677e-11 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0997 | 1.0997 | 1.0997 | 0.0 | 85.99 Neigh | 0.059038 | 0.059038 | 0.059038 | 0.0 | 4.62 Comm | 0.031053 | 0.031053 | 0.031053 | 0.0 | 2.43 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.02 Modify | 0.00087929 | 0.00087929 | 0.00087929 | 0.0 | 0.07 Other | | 0.08807 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28035 ave 28035 max 28035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28035 Ave neighs/atom = 241.681 Neighbor list builds = 90 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49302 -515.64369 -515.64369 138.37779 279.17438 -387.8951 523.85409 -515.64369 0 49400 -515.64511 -515.64511 11.210517 1.4580156 22.467413 9.7061208 -515.64511 0 49500 -515.64512 -515.64512 -0.49577322 1.8346047 1.3580703 -4.6799946 -515.64512 0 49600 -515.64512 -515.64512 -1.9074331 -1.7272817 -1.2326788 -2.7623387 -515.64512 0 49700 -515.64512 -515.64512 0.16498212 -0.05679544 0.026313798 0.525428 -515.64512 0 49800 -515.64512 -515.64512 0.02023306 0.026297845 0.026147881 0.0082534517 -515.64512 0 49810 -515.64512 -515.64512 0.033290858 0.019112953 0.041056369 0.039703253 -515.64512 0 Loop time of 0.93939 on 1 procs for 508 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 = -515.643690702 -515.645121357 -515.645121357 Force two-norm initial, final = 0.586492 5.16538e-05 Force max component initial, final = 0.413755 3.24372e-05 Final line search alpha, max atom move = 1 3.24372e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8057 | 0.8057 | 0.8057 | 0.0 | 85.77 Neigh | 0.041717 | 0.041717 | 0.041717 | 0.0 | 4.44 Comm | 0.025401 | 0.025401 | 0.025401 | 0.0 | 2.70 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.01 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.07 Other | | 0.06582 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28019 ave 28019 max 28019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28019 Ave neighs/atom = 241.543 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 : 49810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49810 -515.48764 -515.48764 183.52585 134.33264 -291.04952 707.29443 -515.48764 0 49900 -515.49024 -515.49024 -1.2879685 0.57074295 0.097914645 -4.5325631 -515.49024 0 50000 -515.49024 -515.49024 -0.83633912 -1.1987389 -1.9078094 0.59753098 -515.49024 0 50100 -515.49024 -515.49024 -0.017327735 0.066990308 -0.12532063 0.006347117 -515.49024 0 50200 -515.49024 -515.49024 -0.00015037127 5.3782984e-05 -2.0658303e-05 -0.00048423849 -515.49024 0 50300 -515.49024 -515.49024 -6.7630217e-08 8.6188987e-08 -2.5366429e-08 -2.6371321e-07 -515.49024 0 50352 -515.49024 -515.49024 -1.1715423e-08 -1.2828664e-08 -1.2669593e-08 -9.6480127e-09 -515.49024 0 Loop time of 0.973427 on 1 procs for 542 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 = -515.487638589 -515.490244895 -515.490244895 Force two-norm initial, final = 0.656401 2.14283e-11 Force max component initial, final = 0.558718 1.01361e-11 Final line search alpha, max atom move = 1 1.01361e-11 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83777 | 0.83777 | 0.83777 | 0.0 | 86.06 Neigh | 0.042732 | 0.042732 | 0.042732 | 0.0 | 4.39 Comm | 0.024733 | 0.024733 | 0.024733 | 0.0 | 2.54 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.06 Other | | 0.06744 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27996 ave 27996 max 27996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27996 Ave neighs/atom = 241.345 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50352 -515.29887 -515.29887 232.87805 0.08457654 -185.69526 884.24484 -515.29887 0 50400 -515.30294 -515.30294 -3.4710063 -114.00142 20.558829 83.029569 -515.30294 0 50500 -515.30304 -515.30304 -0.079165746 1.2251684 0.59149627 -2.0541619 -515.30304 0 50600 -515.30304 -515.30304 0.39828991 1.2379029 -0.29670477 0.25367161 -515.30304 0 50700 -515.30304 -515.30304 -1.6896627 -0.36631593 -2.6238874 -2.0787847 -515.30304 0 50800 -515.30304 -515.30304 -0.0012528322 -0.0004613972 -0.0061236865 0.002826587 -515.30304 0 50820 -515.30304 -515.30304 -0.045332794 -0.039835758 -0.056943037 -0.039219586 -515.30304 0 Loop time of 0.841359 on 1 procs for 468 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.29887184 -515.303040295 -515.303040295 Force two-norm initial, final = 0.770406 6.31479e-05 Force max component initial, final = 0.698638 4.50031e-05 Final line search alpha, max atom move = 1 4.50031e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73012 | 0.73012 | 0.73012 | 0.0 | 86.78 Neigh | 0.030533 | 0.030533 | 0.030533 | 0.0 | 3.63 Comm | 0.020549 | 0.020549 | 0.020549 | 0.0 | 2.44 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.07 Other | | 0.05946 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27968 ave 27968 max 27968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27968 Ave neighs/atom = 241.103 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 : 50820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50820 -515.08687 -515.08687 291.82998 -98.365743 -79.746286 1053.602 -515.08687 0 50900 -515.09292 -515.09292 -6.4398719 -27.7556 -8.2463197 16.682304 -515.09292 0 51000 -515.09294 -515.09294 3.3531836 6.2523737 -0.5084939 4.3156709 -515.09294 0 51100 -515.09294 -515.09294 0.30396569 0.0013435723 1.1088942 -0.19834069 -515.09294 0 51200 -515.09294 -515.09294 -0.10336313 -1.0231123 0.58943528 0.12358767 -515.09294 0 51300 -515.09294 -515.09294 -0.0017292428 -0.0036506078 0.0033025968 -0.0048397175 -515.09294 0 51314 -515.09294 -515.09294 -0.0031306417 -0.0047126211 -0.0016707467 -0.0030085574 -515.09294 0 Loop time of 0.928707 on 1 procs for 494 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 = -515.086868881 -515.092941572 -515.092941572 Force two-norm initial, final = 0.904471 5.41517e-06 Force max component initial, final = 0.832677 3.72652e-06 Final line search alpha, max atom move = 1 3.72652e-06 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78099 | 0.78099 | 0.78099 | 0.0 | 84.09 Neigh | 0.059171 | 0.059171 | 0.059171 | 0.0 | 6.37 Comm | 0.023635 | 0.023635 | 0.023635 | 0.0 | 2.54 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 0.06 Other | | 0.06418 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27968 ave 27968 max 27968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27968 Ave neighs/atom = 241.103 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 : 51314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51314 -514.86417 -514.86417 365.58774 -138.75823 19.148245 1216.3732 -514.86417 0 51400 -514.87234 -514.87234 -5.1515952 0.33752292 -6.1186488 -9.6736597 -514.87234 0 51500 -514.87241 -514.87241 1.5777551 4.3617712 -1.3759451 1.7474393 -514.87241 0 51600 -514.87241 -514.87241 4.0310171 4.2177164 7.2533888 0.62194603 -514.87241 0 51700 -514.87241 -514.87241 -0.34881797 1.3641159 -0.99988549 -1.4106843 -514.87241 0 51800 -514.87241 -514.87241 -0.068622309 -0.42014216 0.021347673 0.19292756 -514.87241 0 51900 -514.87241 -514.87241 -0.12889803 -0.025439903 -0.1462776 -0.21497658 -514.87241 0 52000 -514.87241 -514.87241 -0.15511473 -0.11471872 -0.14877825 -0.20184722 -514.87241 0 52033 -514.87241 -514.87241 -0.0042793284 -0.14262252 0.15032946 -0.020544925 -514.87241 0 Loop time of 1.33346 on 1 procs for 719 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 = -514.864171158 -514.872413893 -514.872413893 Force two-norm initial, final = 1.03893 0.000170987 Force max component initial, final = 0.961683 0.000118897 Final line search alpha, max atom move = 1 0.000118897 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1625 | 1.1625 | 1.1625 | 0.0 | 87.18 Neigh | 0.041573 | 0.041573 | 0.041573 | 0.0 | 3.12 Comm | 0.03247 | 0.03247 | 0.03247 | 0.0 | 2.44 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00091052 | 0.00091052 | 0.00091052 | 0.0 | 0.07 Other | | 0.09586 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27960 ave 27960 max 27960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27960 Ave neighs/atom = 241.034 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 : 52033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52033 -514.64525 -514.64525 442.24631 -119.59265 101.00582 1345.3258 -514.64525 0 52100 -514.65528 -514.65528 66.842987 169.17156 67.298106 -35.940704 -514.65528 0 52200 -514.65557 -514.65557 -0.047368653 -2.7412182 10.28399 -7.6848782 -514.65557 0 52300 -514.65557 -514.65557 -0.098446989 -1.370377 -2.296014 3.37105 -514.65557 0 52400 -514.65557 -514.65557 -5.5836142 -5.428664 -5.2252851 -6.0968934 -514.65557 0 52500 -514.65557 -514.65557 0.0067546098 0.0022153676 -0.015745436 0.033793898 -514.65557 0 52600 -514.65557 -514.65557 0.0017655124 -0.0054512988 0.0066895695 0.0040582666 -514.65557 0 52700 -514.65557 -514.65557 0.00051285133 0.00079435011 0.00021857983 0.00052562405 -514.65557 0 52800 -514.65557 -514.65557 -2.1164323e-07 2.1456008e-07 -5.4154896e-07 -3.079408e-07 -514.65557 0 52866 -514.65557 -514.65557 -5.9728298e-09 -1.3886813e-08 3.0786756e-10 -4.3395443e-09 -514.65557 0 Loop time of 1.48719 on 1 procs for 833 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 = -514.645253944 -514.655574272 -514.655574272 Force two-norm initial, final = 1.14371 1.55664e-11 Force max component initial, final = 1.06418 1.09942e-11 Final line search alpha, max atom move = 1 1.09942e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2839 | 1.2839 | 1.2839 | 0.0 | 86.33 Neigh | 0.060168 | 0.060168 | 0.060168 | 0.0 | 4.05 Comm | 0.036167 | 0.036167 | 0.036167 | 0.0 | 2.43 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.001101 | 0.001101 | 0.001101 | 0.0 | 0.07 Other | | 0.1057 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27936 ave 27936 max 27936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27936 Ave neighs/atom = 240.828 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 : 52866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52866 -514.44409 -514.44409 501.83826 -55.41952 156.68236 1404.2519 -514.44409 0 52900 -514.45473 -514.45473 89.255299 -88.448606 337.14651 19.067991 -514.45473 0 53000 -514.4558 -514.4558 4.1276553 4.4747766 1.2728464 6.635343 -514.4558 0 53100 -514.45581 -514.45581 0.27055192 0.11740002 0.35354971 0.34070604 -514.45581 0 53200 -514.45581 -514.45581 0.10580877 0.49957937 -0.0070925697 -0.17506048 -514.45581 0 53300 -514.45581 -514.45581 -0.0011199685 -0.032692034 0.023814425 0.0055177041 -514.45581 0 53400 -514.45581 -514.45581 -4.4652749e-06 -2.7473538e-05 -3.3477016e-05 4.7554729e-05 -514.45581 0 53500 -514.45581 -514.45581 -1.5652902e-07 -1.4339359e-07 -2.2820966e-07 -9.7983827e-08 -514.45581 0 53557 -514.45581 -514.45581 4.1834755e-09 7.9512081e-09 -2.7454599e-09 7.3446783e-09 -514.45581 0 Loop time of 1.25675 on 1 procs for 691 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 = -514.444087957 -514.455809726 -514.455809726 Force two-norm initial, final = 1.18977 1.43325e-11 Force max component initial, final = 1.11154 6.2998e-12 Final line search alpha, max atom move = 1 6.2998e-12 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0662 | 1.0662 | 1.0662 | 0.0 | 84.84 Neigh | 0.071328 | 0.071328 | 0.071328 | 0.0 | 5.68 Comm | 0.031243 | 0.031243 | 0.031243 | 0.0 | 2.49 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00085282 | 0.00085282 | 0.00085282 | 0.0 | 0.07 Other | | 0.08693 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27886 ave 27886 max 27886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27886 Ave neighs/atom = 240.397 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 : 53557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53557 -514.27154 -514.27154 535.84274 38.679567 185.96938 1382.8793 -514.27154 0 53600 -514.28221 -514.28221 -74.875572 -53.802754 -159.26685 -11.557115 -514.28221 0 53700 -514.28354 -514.28354 -22.171827 1.4953379 -27.250314 -40.760503 -514.28354 0 53800 -514.28357 -514.28357 1.9331109 0.77084998 3.6310642 1.3974186 -514.28357 0 53900 -514.28357 -514.28357 -0.82350434 -2.5487089 1.8179267 -1.7397308 -514.28357 0 54000 -514.28357 -514.28357 -0.1347185 -0.57103942 -0.022399335 0.18928326 -514.28357 0 54100 -514.28357 -514.28357 -0.024935372 -0.11530131 0.072373458 -0.031878262 -514.28357 0 54200 -514.28357 -514.28357 -0.00087740197 -0.032700197 -0.013998436 0.044066427 -514.28357 0 54300 -514.28357 -514.28357 -8.9786976e-05 -0.00011601272 -8.2751907e-05 -7.0596296e-05 -514.28357 0 54379 -514.28357 -514.28357 4.0118196e-06 2.6652464e-06 3.0699468e-06 6.3002656e-06 -514.28357 0 Loop time of 1.56047 on 1 procs for 822 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 = -514.271539949 -514.283573937 -514.283573937 Force two-norm initial, final = 1.171 6.25744e-09 Force max component initial, final = 1.09552 4.99167e-09 Final line search alpha, max atom move = 1 4.99167e-09 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2933 | 1.2933 | 1.2933 | 0.0 | 82.88 Neigh | 0.118 | 0.118 | 0.118 | 0.0 | 7.56 Comm | 0.040793 | 0.040793 | 0.040793 | 0.0 | 2.61 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.0010271 | 0.0010271 | 0.0010271 | 0.0 | 0.07 Other | | 0.1071 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27842 ave 27842 max 27842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27842 Ave neighs/atom = 240.017 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 : 54379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54379 -514.13402 -514.13402 544.26474 150.31739 195.52184 1286.955 -514.13402 0 54400 -514.14265 -514.14265 -73.38013 63.856652 -68.825386 -215.17166 -514.14265 0 54500 -514.14509 -514.14509 -15.85534 43.274666 2.8611775 -93.701863 -514.14509 0 54600 -514.14516 -514.14516 -1.5699541 -10.481892 14.885188 -9.113158 -514.14516 0 54700 -514.14518 -514.14518 0.58023848 -0.010228906 0.55448695 1.1964574 -514.14518 0 54800 -514.14518 -514.14518 0.89321802 0.85672095 0.58691634 1.2360168 -514.14518 0 54900 -514.14518 -514.14518 0.48803688 0.54210915 0.70502646 0.21697503 -514.14518 0 54968 -514.14518 -514.14518 0.17309747 0.18679198 0.092252991 0.24024745 -514.14518 0 Loop time of 1.11452 on 1 procs for 589 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 = -514.134016158 -514.145175505 -514.145175505 Force two-norm initial, final = 1.09583 0.0002693 Force max component initial, final = 1.02047 0.000190532 Final line search alpha, max atom move = 1 0.000190532 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90439 | 0.90439 | 0.90439 | 0.0 | 81.15 Neigh | 0.10514 | 0.10514 | 0.10514 | 0.0 | 9.43 Comm | 0.029627 | 0.029627 | 0.029627 | 0.0 | 2.66 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.06 Other | | 0.07449 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27765 ave 27765 max 27765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27765 Ave neighs/atom = 239.353 Neighbor list builds = 158 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 : 54968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54968 -514.03336 -514.03336 526.1359 257.30911 190.99611 1130.1025 -514.03336 0 55000 -514.04103 -514.04103 41.219097 33.565471 37.89606 52.195761 -514.04103 0 55100 -514.04253 -514.04253 -24.883637 -37.437448 -8.7577912 -28.455673 -514.04253 0 55200 -514.04259 -514.04259 2.9336757 -8.1702942 34.249433 -17.278112 -514.04259 0 55300 -514.04261 -514.04261 -3.6858155 -3.1850029 -2.2870743 -5.5853695 -514.04261 0 55400 -514.04261 -514.04261 -0.3353415 0.085542443 -0.54809592 -0.54347102 -514.04261 0 55484 -514.04261 -514.04261 0.007139492 0.010826505 0.0071943204 0.003397651 -514.04261 0 Loop time of 1.02665 on 1 procs for 516 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 = -514.033361604 -514.042606918 -514.042606918 Force two-norm initial, final = 0.978247 1.24276e-05 Force max component initial, final = 0.896989 8.60108e-06 Final line search alpha, max atom move = 1 8.60108e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81609 | 0.81609 | 0.81609 | 0.0 | 79.49 Neigh | 0.11306 | 0.11306 | 0.11306 | 0.0 | 11.01 Comm | 0.028125 | 0.028125 | 0.028125 | 0.0 | 2.74 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.06 Other | | 0.06862 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27709 ave 27709 max 27709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27709 Ave neighs/atom = 238.871 Neighbor list builds = 156 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55484 -513.96705 -513.96705 463.16244 309.99673 165.11558 914.375 -513.96705 0 55500 -513.9715 -513.9715 179.79987 195.75988 308.03086 35.60887 -513.9715 0 55600 -513.97346 -513.97346 -4.2706718 -10.361231 -2.5224619 0.071677152 -513.97346 0 55700 -513.97349 -513.97349 1.7308639 0.30286929 -0.19638364 5.0861061 -513.97349 0 55800 -513.97349 -513.97349 -0.93944731 -0.88593912 -1.3859508 -0.54645198 -513.97349 0 55900 -513.97349 -513.97349 0.0031438403 0.02417134 -0.020959653 0.0062198338 -513.97349 0 56000 -513.97349 -513.97349 2.848845e-05 -0.00019179269 0.00019026073 8.699731e-05 -513.97349 0 56100 -513.97349 -513.97349 1.124015e-06 4.6798847e-07 4.8362375e-06 -1.9321809e-06 -513.97349 0 56200 -513.97349 -513.97349 -5.4652858e-09 -1.7829636e-08 3.3752768e-08 -3.2318989e-08 -513.97349 0 56262 -513.97349 -513.97349 -2.2868916e-08 -2.4199544e-08 -2.6104503e-08 -1.8302701e-08 -513.97349 0 Loop time of 1.40277 on 1 procs for 778 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 = -513.967051231 -513.97348668 -513.97348668 Force two-norm initial, final = 0.81202 5.64463e-11 Force max component initial, final = 0.726483 2.07575e-11 Final line search alpha, max atom move = 1 2.07575e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2082 | 1.2082 | 1.2082 | 0.0 | 86.13 Neigh | 0.058274 | 0.058274 | 0.058274 | 0.0 | 4.15 Comm | 0.034312 | 0.034312 | 0.034312 | 0.0 | 2.45 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.00096345 | 0.00096345 | 0.00096345 | 0.0 | 0.07 Other | | 0.1009 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27697 ave 27697 max 27697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27697 Ave neighs/atom = 238.767 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 : 56262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56262 -513.92875 -513.92875 350.03435 283.00468 119.00292 648.09545 -513.92875 0 56300 -513.9317 -513.9317 33.895761 -93.225625 246.26491 -51.352003 -513.9317 0 56400 -513.93213 -513.93213 3.27658 2.2410579 4.2380274 3.3506547 -513.93213 0 56500 -513.93214 -513.93214 1.9302241 -0.51052137 12.620811 -6.3196178 -513.93214 0 56600 -513.93214 -513.93214 -1.5367066 -2.3093372 -2.4209594 0.12017684 -513.93214 0 56700 -513.93214 -513.93214 0.53356666 0.50613343 0.23967905 0.85488752 -513.93214 0 56800 -513.93214 -513.93214 0.26635546 0.19885987 0.27037444 0.32983208 -513.93214 0 56900 -513.93214 -513.93214 -0.30932947 0.0034682069 -1.2692723 0.33781574 -513.93214 0 57000 -513.93214 -513.93214 0.051189388 0.012782756 0.097694014 0.043091393 -513.93214 0 57100 -513.93214 -513.93214 0.0014575324 0.0011453661 0.0015236992 0.001703532 -513.93214 0 57160 -513.93214 -513.93214 0.00017200069 -0.00056205344 0.00063381198 0.00044424353 -513.93214 0 Loop time of 1.5766 on 1 procs for 898 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.928747173 -513.932139981 -513.932139981 Force two-norm initial, final = 0.592305 7.65673e-07 Force max component initial, final = 0.515377 5.04342e-07 Final line search alpha, max atom move = 1 5.04342e-07 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3654 | 1.3654 | 1.3654 | 0.0 | 86.61 Neigh | 0.056257 | 0.056257 | 0.056257 | 0.0 | 3.57 Comm | 0.038996 | 0.038996 | 0.038996 | 0.0 | 2.47 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.0010309 | 0.0010309 | 0.0010309 | 0.0 | 0.07 Other | | 0.1147 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27665 ave 27665 max 27665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27665 Ave neighs/atom = 238.491 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 : 57160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57160 -513.91134 -513.91134 197.11132 180.868 60.193589 350.27238 -513.91134 0 57200 -513.91221 -513.91221 35.295652 140.67558 40.080768 -74.86939 -513.91221 0 57300 -513.91239 -513.91239 1.9477984 1.9294174 1.9251091 1.9888686 -513.91239 0 57400 -513.9124 -513.9124 1.583547 -4.6858976 2.2918058 7.1447328 -513.9124 0 57500 -513.9124 -513.9124 -0.10939207 -1.4387424 -0.050558629 1.1611249 -513.9124 0 57600 -513.9124 -513.9124 0.53485701 -1.2509209 -0.35412849 3.2096204 -513.9124 0 57700 -513.9124 -513.9124 0.052286118 0.059787187 0.03153129 0.065539878 -513.9124 0 57789 -513.9124 -513.9124 0.16507408 0.13919135 0.14358882 0.21244206 -513.9124 0 Loop time of 1.13167 on 1 procs for 629 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 = -513.911344948 -513.912399975 -513.912399975 Force two-norm initial, final = 0.328859 0.000248461 Force max component initial, final = 0.278729 0.000169063 Final line search alpha, max atom move = 1 0.000169063 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95912 | 0.95912 | 0.95912 | 0.0 | 84.75 Neigh | 0.0636 | 0.0636 | 0.0636 | 0.0 | 5.62 Comm | 0.028525 | 0.028525 | 0.028525 | 0.0 | 2.52 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.06 Other | | 0.07958 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27659 ave 27659 max 27659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27659 Ave neighs/atom = 238.44 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 : 57789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57789 -513.91016 -513.91016 23.375494 33.483073 -4.1241957 40.767604 -513.91016 0 57800 -513.9102 -513.9102 6.121746 2.2872629 6.5311297 9.5468454 -513.9102 0 57900 -513.91023 -513.91023 1.9457543 0.51838732 2.9738442 2.3450315 -513.91023 0 58000 -513.91023 -513.91023 4.3886134 3.6102621 2.8766325 6.6789455 -513.91023 0 58100 -513.91023 -513.91023 1.1925016 1.3872957 0.93930529 1.2509039 -513.91023 0 58200 -513.91023 -513.91023 -0.050322685 -6.1312686 5.5007986 0.47950203 -513.91023 0 58300 -513.91023 -513.91023 -0.25906378 -1.3163666 0.55490097 -0.015725706 -513.91023 0 58400 -513.91023 -513.91023 -0.1428635 0.10384774 -0.25687178 -0.27556647 -513.91023 0 58500 -513.91023 -513.91023 -0.016790691 0.0069445527 -0.037016827 -0.0202998 -513.91023 0 58571 -513.91023 -513.91023 1.1213512e-05 -0.00058480095 0.00095149564 -0.00033305416 -513.91023 0 Loop time of 1.36441 on 1 procs for 782 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 = -513.91016081 -513.910232348 -513.910232348 Force two-norm initial, final = 0.0476656 1.3686e-06 Force max component initial, final = 0.0324528 7.5747e-07 Final line search alpha, max atom move = 1 7.5747e-07 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2124 | 1.2124 | 1.2124 | 0.0 | 88.86 Neigh | 0.018524 | 0.018524 | 0.018524 | 0.0 | 1.36 Comm | 0.032054 | 0.032054 | 0.032054 | 0.0 | 2.35 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.01 Modify | 0.00093341 | 0.00093341 | 0.00093341 | 0.0 | 0.07 Other | | 0.1003 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27641 ave 27641 max 27641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27641 Ave neighs/atom = 238.284 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 : 58571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58571 -513.92446 -513.92446 -153.32206 -122.74168 -69.41359 -267.81092 -513.92446 0 58600 -513.92498 -513.92498 -3.154281 -17.687547 0.53881999 7.6858837 -513.92498 0 58700 -513.9251 -513.9251 -4.0748006 -2.034844 -1.3155792 -8.8739786 -513.9251 0 58800 -513.92511 -513.92511 -1.4429297 -7.5761603 1.9060422 1.341329 -513.92511 0 58900 -513.92511 -513.92511 -2.9480636 -5.5467195 -4.2629423 0.96547078 -513.92511 0 59000 -513.92511 -513.92511 -0.15937072 -1.0503397 0.16730961 0.40491792 -513.92511 0 59100 -513.92511 -513.92511 -0.017879199 -0.019393436 -0.020429054 -0.013815106 -513.92511 0 59197 -513.92511 -513.92511 -0.0025364518 -0.0030605982 -0.0022447313 -0.0023040258 -513.92511 0 Loop time of 1.11236 on 1 procs for 626 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.924457251 -513.925108913 -513.925108913 Force two-norm initial, final = 0.249829 3.60454e-06 Force max component initial, final = 0.213199 2.43588e-06 Final line search alpha, max atom move = 1 2.43588e-06 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96116 | 0.96116 | 0.96116 | 0.0 | 86.41 Neigh | 0.043269 | 0.043269 | 0.043269 | 0.0 | 3.89 Comm | 0.027429 | 0.027429 | 0.027429 | 0.0 | 2.47 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.07 Other | | 0.07962 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27667 ave 27667 max 27667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27667 Ave neighs/atom = 238.509 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 : 59197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59197 -513.9575 -513.9575 -315.77266 -250.73016 -131.27422 -565.3136 -513.9575 0 59200 -513.95775 -513.95775 556.09449 657.49234 19.334233 991.4569 -513.95775 0 59300 -513.96016 -513.96016 85.897774 51.938054 69.939466 135.8158 -513.96016 0 59400 -513.96018 -513.96018 -1.0846273 1.1813382 -9.0336861 4.5984662 -513.96018 0 59500 -513.96019 -513.96019 -0.016248481 0.022847194 -0.31769012 0.24609748 -513.96019 0 59600 -513.96019 -513.96019 -0.00022478421 -0.0019815102 0.0012056017 0.0001015558 -513.96019 0 59700 -513.96019 -513.96019 -1.2545433e-05 -1.5789051e-05 -3.5441922e-06 -1.8303055e-05 -513.96019 0 59783 -513.96019 -513.96019 6.2460947e-08 -5.4433955e-08 -3.1981017e-08 2.7379781e-07 -513.96019 0 Loop time of 1.06587 on 1 procs for 586 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.957498239 -513.960185805 -513.960185805 Force two-norm initial, final = 0.521063 2.47433e-10 Force max component initial, final = 0.449905 2.17876e-10 Final line search alpha, max atom move = 1 2.17876e-10 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90611 | 0.90611 | 0.90611 | 0.0 | 85.01 Neigh | 0.055879 | 0.055879 | 0.055879 | 0.0 | 5.24 Comm | 0.027092 | 0.027092 | 0.027092 | 0.0 | 2.54 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.07 Other | | 0.07592 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27679 ave 27679 max 27679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27679 Ave neighs/atom = 238.612 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 : 59783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59783 -514.01561 -514.01561 -448.59942 -319.41341 -184.94926 -841.43558 -514.01561 0 59800 -514.01894 -514.01894 -55.626984 -138.72265 -102.11337 73.955066 -514.01894 0 59900 -514.02116 -514.02116 56.133962 122.83674 22.905197 22.659949 -514.02116 0 60000 -514.02132 -514.02132 -4.7523822 -4.41422 -15.352822 5.5098954 -514.02132 0 60100 -514.02133 -514.02133 -2.1553504 -10.639482 4.2593957 -0.085965131 -514.02133 0 60200 -514.02134 -514.02134 2.1719924 3.322187 1.3015471 1.8922431 -514.02134 0 60300 -514.02134 -514.02134 -0.10919732 -0.30998442 0.47904805 -0.49665558 -514.02134 0 60400 -514.02134 -514.02134 -0.056621294 -0.12326342 -0.054507352 0.0079068925 -514.02134 0 60500 -514.02134 -514.02134 -0.029942189 -0.040917708 -0.13940595 0.090497093 -514.02134 0 60544 -514.02134 -514.02134 0.00069569 -0.0053934476 -0.0055720923 0.01305261 -514.02134 0 Loop time of 1.4461 on 1 procs for 761 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.015613538 -514.021336989 -514.021336989 Force two-norm initial, final = 0.758753 1.24865e-05 Force max component initial, final = 0.669255 1.038e-05 Final line search alpha, max atom move = 1 1.038e-05 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1585 | 1.1585 | 1.1585 | 0.0 | 80.11 Neigh | 0.14998 | 0.14998 | 0.14998 | 0.0 | 10.37 Comm | 0.039776 | 0.039776 | 0.039776 | 0.0 | 2.75 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.01 Modify | 0.00087118 | 0.00087118 | 0.00087118 | 0.0 | 0.06 Other | | 0.09676 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27689 ave 27689 max 27689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27689 Ave neighs/atom = 238.698 Neighbor list builds = 210 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 : 60544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60544 -514.10604 -514.10604 -545.88771 -320.67751 -223.39916 -1093.5864 -514.10604 0 60600 -514.11442 -514.11442 85.828685 46.157401 128.50319 82.825466 -514.11442 0 60700 -514.11511 -514.11511 -10.342872 -8.9037979 9.1602479 -31.285066 -514.11511 0 60800 -514.11513 -514.11513 0.8812009 2.055269 3.8003636 -3.2120299 -514.11513 0 60900 -514.11513 -514.11513 -0.44093312 -0.35017785 -0.58015108 -0.39247043 -514.11513 0 61000 -514.11513 -514.11513 1.4385927e-05 -0.010884689 0.02274846 -0.011820613 -514.11513 0 61020 -514.11513 -514.11513 -0.05229582 -0.064547131 -0.044495082 -0.047845248 -514.11513 0 Loop time of 0.876589 on 1 procs for 476 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.10603939 -514.115129892 -514.115129892 Force two-norm initial, final = 0.96142 9.78751e-05 Force max component initial, final = 0.869072 5.12478e-05 Final line search alpha, max atom move = 1 5.12478e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71363 | 0.71363 | 0.71363 | 0.0 | 81.41 Neigh | 0.079769 | 0.079769 | 0.079769 | 0.0 | 9.10 Comm | 0.023204 | 0.023204 | 0.023204 | 0.0 | 2.65 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.06 Other | | 0.0593 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27740 ave 27740 max 27740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27740 Ave neighs/atom = 239.138 Neighbor list builds = 112 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61020 -514.23439 -514.23439 -607.85732 -261.25285 -238.7638 -1323.5553 -514.23439 0 61100 -514.24634 -514.24634 -19.572909 -26.929162 4.9986911 -36.788256 -514.24634 0 61200 -514.24647 -514.24647 12.938729 2.459279 10.695353 25.661555 -514.24647 0 61300 -514.24648 -514.24648 -7.6472175 0.84907905 -10.711875 -13.078857 -514.24648 0 61400 -514.24648 -514.24648 -0.45344285 -0.00056393717 -0.86312149 -0.49664312 -514.24648 0 61500 -514.24648 -514.24648 0.0083404631 -0.048233092 0.16436817 -0.091113685 -514.24648 0 61600 -514.24648 -514.24648 0.052905935 0.049373784 0.041681733 0.067662289 -514.24648 0 61700 -514.24648 -514.24648 -8.2640938e-05 0.009727495 -0.012408103 0.0024326849 -514.24648 0 61798 -514.24648 -514.24648 -1.0944714e-05 -0.00010841892 -7.0150658e-05 0.00014573544 -514.24648 0 Loop time of 1.45982 on 1 procs for 778 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 = -514.234391478 -514.246484643 -514.246484643 Force two-norm initial, final = 1.13615 3.18061e-07 Force max component initial, final = 1.05076 1.15678e-07 Final line search alpha, max atom move = 1 1.15678e-07 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2203 | 1.2203 | 1.2203 | 0.0 | 83.59 Neigh | 0.099196 | 0.099196 | 0.099196 | 0.0 | 6.80 Comm | 0.03781 | 0.03781 | 0.03781 | 0.0 | 2.59 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.01 Modify | 0.00091791 | 0.00091791 | 0.00091791 | 0.0 | 0.06 Other | | 0.1014 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27804 ave 27804 max 27804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27804 Ave neighs/atom = 239.69 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 : 61798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61798 -514.40257 -514.40257 -636.62445 -167.07243 -232.39886 -1510.4021 -514.40257 0 61800 -514.40298 -514.40298 -168.08273 -336.81353 -322.01107 154.57639 -514.40298 0 61900 -514.41635 -514.41635 -24.880548 -29.027198 -32.108223 -13.506224 -514.41635 0 62000 -514.41655 -514.41655 5.2572298 -1.533809 6.1417155 11.163783 -514.41655 0 62100 -514.41656 -514.41656 -1.1162698 -1.1324869 -1.7396315 -0.47669088 -514.41656 0 62200 -514.41656 -514.41656 0.033019658 0.034809569 0.038993136 0.02525627 -514.41656 0 62300 -514.41656 -514.41656 -0.00013979252 -7.333661e-05 -0.00044253813 9.6497168e-05 -514.41656 0 62400 -514.41656 -514.41656 -4.7486705e-07 -1.6187008e-07 2.9409583e-06 -4.2036894e-06 -514.41656 0 62500 -514.41656 -514.41656 7.4178971e-08 8.9000386e-08 4.1455222e-08 9.2081306e-08 -514.41656 0 62542 -514.41656 -514.41656 4.7558047e-08 5.5501919e-08 2.4121948e-08 6.3050275e-08 -514.41656 0 Loop time of 1.36047 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 = -514.402569956 -514.416556926 -514.416556926 Force two-norm initial, final = 1.2758 8.87953e-11 Force max component initial, final = 1.19781 4.9995e-11 Final line search alpha, max atom move = 1 4.9995e-11 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1409 | 1.1409 | 1.1409 | 0.0 | 83.86 Neigh | 0.087693 | 0.087693 | 0.087693 | 0.0 | 6.45 Comm | 0.03523 | 0.03523 | 0.03523 | 0.0 | 2.59 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.02 Modify | 0.00091529 | 0.00091529 | 0.00091529 | 0.0 | 0.07 Other | | 0.09553 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27836 ave 27836 max 27836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27836 Ave neighs/atom = 239.966 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 : 62542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62542 -514.60714 -514.60714 -633.33522 -68.855059 -207.01627 -1624.1343 -514.60714 0 62600 -514.62062 -514.62062 31.766946 26.488026 14.628279 54.184533 -514.62062 0 62700 -514.62134 -514.62134 -32.371508 -34.099761 -57.388707 -5.6260547 -514.62134 0 62800 -514.62142 -514.62142 12.19339 11.102075 8.2107102 17.267383 -514.62142 0 62900 -514.62143 -514.62143 -0.2744177 -7.0372158 -5.4952727 11.709235 -514.62143 0 63000 -514.62143 -514.62143 0.15434625 -0.83350858 1.9892889 -0.69274157 -514.62143 0 63100 -514.62143 -514.62143 0.18615315 -1.0107424 1.2411245 0.32807736 -514.62143 0 63200 -514.62143 -514.62143 -0.038855367 -0.39908006 0.091302625 0.19121133 -514.62143 0 63300 -514.62143 -514.62143 -0.039215269 -0.041276207 -0.034967739 -0.041401859 -514.62143 0 63400 -514.62143 -514.62143 -0.00017702784 -0.0005135831 -0.0010413002 0.0010237998 -514.62143 0 63500 -514.62143 -514.62143 -1.3475665e-06 1.5859148e-05 -1.4901774e-05 -5.0000741e-06 -514.62143 0 63600 -514.62143 -514.62143 9.9695838e-09 9.9089018e-08 -9.4089392e-08 2.4909125e-08 -514.62143 0 63655 -514.62143 -514.62143 1.2272625e-08 4.8372054e-09 1.2223166e-08 1.9757503e-08 -514.62143 0 Loop time of 2.1032 on 1 procs for 1113 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 = -514.607143865 -514.621427371 -514.621427371 Force two-norm initial, final = 1.36059 2.61449e-11 Force max component initial, final = 1.28665 1.56511e-11 Final line search alpha, max atom move = 1 1.56511e-11 Iterations, force evaluations = 1113 2226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7462 | 1.7462 | 1.7462 | 0.0 | 83.03 Neigh | 0.15172 | 0.15172 | 0.15172 | 0.0 | 7.21 Comm | 0.054845 | 0.054845 | 0.054845 | 0.0 | 2.61 Output | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.02 Modify | 0.0013394 | 0.0013394 | 0.0013394 | 0.0 | 0.06 Other | | 0.1486 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27905 ave 27905 max 27905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27905 Ave neighs/atom = 240.56 Neighbor list builds = 218 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63655 -514.83871 -514.83871 -591.30039 21.854572 -155.11071 -1640.645 -514.83871 0 63700 -514.85067 -514.85067 -36.220679 16.450071 28.323241 -153.43535 -514.85067 0 63800 -514.85163 -514.85163 16.77381 7.5713304 21.667679 21.082419 -514.85163 0 63900 -514.85169 -514.85169 1.6779454 12.548847 -4.8899699 -2.6250408 -514.85169 0 64000 -514.8517 -514.8517 -1.5177122 -5.3260821 -0.7878189 1.5607645 -514.8517 0 64100 -514.8517 -514.8517 -0.65918218 -1.9876604 0.5238536 -0.51373971 -514.8517 0 64167 -514.8517 -514.8517 0.027728701 0.028132533 0.026710996 0.028342573 -514.8517 0 Loop time of 0.985919 on 1 procs for 512 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 = -514.838709645 -514.851698231 -514.851698231 Force two-norm initial, final = 1.36934 5.20872e-05 Force max component initial, final = 1.29851 2.24326e-05 Final line search alpha, max atom move = 1 2.24326e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7993 | 0.7993 | 0.7993 | 0.0 | 81.07 Neigh | 0.092105 | 0.092105 | 0.092105 | 0.0 | 9.34 Comm | 0.027466 | 0.027466 | 0.027466 | 0.0 | 2.79 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.06 Other | | 0.06633 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27928 ave 27928 max 27928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27928 Ave neighs/atom = 240.759 Neighbor list builds = 136 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 : 64167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64167 -515.08303 -515.08303 -515.8262 85.736191 -74.574384 -1558.6404 -515.08303 0 64200 -515.09231 -515.09231 42.134565 284.7336 128.44111 -286.77101 -515.09231 0 64300 -515.09365 -515.09365 -2.4483785 29.525976 -5.9162744 -30.954837 -515.09365 0 64400 -515.09367 -515.09367 -1.6134357 -1.4426729 -3.7371952 0.339561 -515.09367 0 64500 -515.09367 -515.09367 -0.5070871 -1.0990954 -0.544839 0.12267312 -515.09367 0 64600 -515.09367 -515.09367 0.00015982833 -0.0037437805 0.0061184848 -0.0018952193 -515.09367 0 64700 -515.09367 -515.09367 6.1601717e-07 -1.8089448e-05 6.9018639e-05 -4.908114e-05 -515.09367 0 64781 -515.09367 -515.09367 -3.6908503e-06 -5.0084014e-06 -1.8320572e-06 -4.2320922e-06 -515.09367 0 Loop time of 1.10339 on 1 procs for 614 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 = -515.083031744 -515.093674782 -515.093674782 Force two-norm initial, final = 1.29996 5.40724e-09 Force max component initial, final = 1.23265 3.95775e-09 Final line search alpha, max atom move = 1 3.95775e-09 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92156 | 0.92156 | 0.92156 | 0.0 | 83.52 Neigh | 0.076021 | 0.076021 | 0.076021 | 0.0 | 6.89 Comm | 0.028359 | 0.028359 | 0.028359 | 0.0 | 2.57 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.06 Other | | 0.07657 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27928 ave 27928 max 27928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27928 Ave neighs/atom = 240.759 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 : 64781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64781 -515.32379 -515.32379 -421.1778 103.07116 28.721947 -1395.3265 -515.32379 0 64800 -515.33081 -515.33081 7.2590448 162.96125 -371.24078 230.05667 -515.33081 0 64900 -515.3317 -515.3317 -1.7213357 -0.41232839 -1.7539052 -2.9977734 -515.3317 0 65000 -515.33172 -515.33172 1.2584602 1.3355653 0.96191081 1.4779046 -515.33172 0 65100 -515.33172 -515.33172 -0.023426272 -0.1036381 -0.049665376 0.083024662 -515.33172 0 65200 -515.33172 -515.33172 -0.0011551155 0.011135522 0.00077811802 -0.015378987 -515.33172 0 65300 -515.33172 -515.33172 9.0256666e-07 4.753731e-06 1.9091771e-06 -3.955208e-06 -515.33172 0 65352 -515.33172 -515.33172 1.0710578e-08 -9.4781774e-07 3.4991441e-07 6.3003507e-07 -515.33172 0 Loop time of 1.01292 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 = -515.323794615 -515.331718104 -515.331718104 Force two-norm initial, final = 1.16601 9.46018e-10 Force max component initial, final = 1.10285 7.48679e-10 Final line search alpha, max atom move = 1 7.48679e-10 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86221 | 0.86221 | 0.86221 | 0.0 | 85.12 Neigh | 0.05237 | 0.05237 | 0.05237 | 0.0 | 5.17 Comm | 0.025438 | 0.025438 | 0.025438 | 0.0 | 2.51 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.07 Other | | 0.07206 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27924 ave 27924 max 27924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27924 Ave neighs/atom = 240.724 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65352 -515.54535 -515.54535 -322.34326 64.424173 144.90384 -1176.3578 -515.54535 0 65400 -515.55035 -515.55035 8.1424504 -26.723877 72.505569 -21.354341 -515.55035 0 65500 -515.55071 -515.55071 -3.3421355 -5.437895 -17.012019 12.423507 -515.55071 0 65600 -515.55071 -515.55071 1.5835576 -0.48910819 2.3584471 2.8813338 -515.55071 0 65700 -515.55072 -515.55072 1.2883289 2.6345133 -0.052929443 1.2834028 -515.55072 0 65800 -515.55072 -515.55072 0.039425532 0.36076989 0.17378743 -0.41628073 -515.55072 0 65900 -515.55072 -515.55072 -0.03210398 -0.03985261 -0.026367988 -0.030091342 -515.55072 0 66000 -515.55072 -515.55072 0.023440925 -0.018293338 0.042522649 0.046093465 -515.55072 0 66100 -515.55072 -515.55072 -2.7068405e-07 7.7830808e-07 4.3703993e-07 -2.0274002e-06 -515.55072 0 66126 -515.55072 -515.55072 -4.5979393e-06 -4.5480623e-06 -4.0011904e-06 -5.2445651e-06 -515.55072 0 Loop time of 1.35527 on 1 procs for 774 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.545351986 -515.5507152 -515.5507152 Force two-norm initial, final = 0.990746 7.06111e-09 Force max component initial, final = 0.929385 4.1442e-09 Final line search alpha, max atom move = 1 4.1442e-09 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1679 | 1.1679 | 1.1679 | 0.0 | 86.18 Neigh | 0.054536 | 0.054536 | 0.054536 | 0.0 | 4.02 Comm | 0.033815 | 0.033815 | 0.033815 | 0.0 | 2.50 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00089908 | 0.00089908 | 0.00089908 | 0.0 | 0.07 Other | | 0.09793 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27893 ave 27893 max 27893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27893 Ave neighs/atom = 240.457 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 : 66126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66126 -515.73482 -515.73482 -232.43893 -26.88298 261.68906 -932.12287 -515.73482 0 66200 -515.73808 -515.73808 -1.806943 29.90094 4.6028405 -39.924609 -515.73808 0 66300 -515.7381 -515.7381 1.4398362 1.9520695 2.3125753 0.054863832 -515.7381 0 66400 -515.7381 -515.7381 1.6347324 1.8634114 2.1260193 0.91476653 -515.7381 0 66500 -515.7381 -515.7381 0.011698807 0.037642573 0.027510133 -0.030056284 -515.7381 0 66600 -515.7381 -515.7381 -0.0013367481 0.0018398301 -0.0046438334 -0.001206241 -515.7381 0 66700 -515.7381 -515.7381 -2.7912716e-05 -3.245698e-05 -2.9174966e-05 -2.2106201e-05 -515.7381 0 66800 -515.7381 -515.7381 -7.1811202e-07 -2.02744e-06 8.0754005e-07 -9.3443612e-07 -515.7381 0 66860 -515.7381 -515.7381 2.511846e-08 3.7231301e-08 2.5688015e-08 1.2436064e-08 -515.7381 0 Loop time of 1.28331 on 1 procs for 734 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 = -515.734817862 -515.738100399 -515.738100399 Force two-norm initial, final = 0.808111 7.19748e-11 Force max component initial, final = 0.73622 2.93991e-11 Final line search alpha, max atom move = 1 2.93991e-11 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1241 | 1.1241 | 1.1241 | 0.0 | 87.59 Neigh | 0.034342 | 0.034342 | 0.034342 | 0.0 | 2.68 Comm | 0.030855 | 0.030855 | 0.030855 | 0.0 | 2.40 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 0.07 Other | | 0.09301 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27896 ave 27896 max 27896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27896 Ave neighs/atom = 240.483 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 : 66860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66860 -515.88337 -515.88337 -158.81698 -155.84545 367.71756 -688.32304 -515.88337 0 66900 -515.88506 -515.88506 4.1366259 2.174748 0.13631492 10.098815 -515.88506 0 67000 -515.88515 -515.88515 -2.2320423 5.2962499 -5.3952124 -6.5971644 -515.88515 0 67100 -515.88515 -515.88515 -0.21122826 0.56116367 -1.1545154 -0.040333055 -515.88515 0 67200 -515.88515 -515.88515 -0.29747028 -0.33055976 -0.47371833 -0.088132755 -515.88515 0 67300 -515.88515 -515.88515 0.0041403554 0.0083389134 0.035621869 -0.031539716 -515.88515 0 67381 -515.88515 -515.88515 -0.002696624 -0.0026279577 -0.003190408 -0.0022715064 -515.88515 0 Loop time of 0.92168 on 1 procs for 521 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 = -515.883365579 -515.885151921 -515.885151921 Force two-norm initial, final = 0.658656 4.37792e-06 Force max component initial, final = 0.543562 2.51875e-06 Final line search alpha, max atom move = 1 2.51875e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79211 | 0.79211 | 0.79211 | 0.0 | 85.94 Neigh | 0.040972 | 0.040972 | 0.040972 | 0.0 | 4.45 Comm | 0.022786 | 0.022786 | 0.022786 | 0.0 | 2.47 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00061727 | 0.00061727 | 0.00061727 | 0.0 | 0.07 Other | | 0.06507 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27881 ave 27881 max 27881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27881 Ave neighs/atom = 240.353 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 : 67381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67381 -515.98666 -515.98666 -100.75398 -299.67353 455.89122 -458.47965 -515.98666 0 67400 -515.9874 -515.9874 -6.9945977 -41.986261 1.8753305 19.127137 -515.9874 0 67500 -515.98749 -515.98749 6.8116033 11.430035 3.9360645 5.0687105 -515.98749 0 67600 -515.98749 -515.98749 -0.59620525 -0.13803453 -0.79991886 -0.85066236 -515.98749 0 67700 -515.98749 -515.98749 0.0034829127 0.0030054676 0.0058675942 0.0015756763 -515.98749 0 67748 -515.98749 -515.98749 -1.5381624e-06 7.6975205e-05 -2.0895126e-05 -6.0694566e-05 -515.98749 0 Loop time of 0.684333 on 1 procs for 367 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 = -515.986659446 -515.987492953 -515.987492953 Force two-norm initial, final = 0.578482 4.34212e-07 Force max component initial, final = 0.362018 8.76574e-08 Final line search alpha, max atom move = 1 8.76574e-08 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57319 | 0.57319 | 0.57319 | 0.0 | 83.76 Neigh | 0.043624 | 0.043624 | 0.043624 | 0.0 | 6.37 Comm | 0.017484 | 0.017484 | 0.017484 | 0.0 | 2.55 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.02 Modify | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.06 Other | | 0.04949 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27892 ave 27892 max 27892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27892 Ave neighs/atom = 240.448 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 : 67748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67748 -516.04467 -516.04467 -54.165391 -434.14376 521.6853 -250.03771 -516.04467 0 67800 -516.04499 -516.04499 -0.083743771 -0.68314788 1.6821269 -1.2502104 -516.04499 0 67900 -516.04499 -516.04499 -0.095588699 1.6610028 -0.53880475 -1.4089642 -516.04499 0 68000 -516.04499 -516.04499 -0.020006492 0.066222901 -0.37408717 0.24784479 -516.04499 0 68100 -516.04499 -516.04499 -0.11231036 -0.28340876 0.22406051 -0.27758283 -516.04499 0 68200 -516.04499 -516.04499 -9.1421405e-05 -0.00032485151 -0.00038199088 0.00043257817 -516.04499 0 68209 -516.04499 -516.04499 0.001996213 0.0034749857 0.0012206347 0.0012930185 -516.04499 0 Loop time of 0.779854 on 1 procs for 461 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.044665405 -516.044991332 -516.044991332 Force two-norm initial, final = 0.575998 4.87535e-06 Force max component initial, final = 0.411901 2.74418e-06 Final line search alpha, max atom move = 1 2.74418e-06 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69027 | 0.69027 | 0.69027 | 0.0 | 88.51 Neigh | 0.014028 | 0.014028 | 0.014028 | 0.0 | 1.80 Comm | 0.018819 | 0.018819 | 0.018819 | 0.0 | 2.41 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.07 Other | | 0.0561 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27915 ave 27915 max 27915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27915 Ave neighs/atom = 240.647 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 : 68209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68209 -516.06111 -516.06111 -15.080122 -538.18613 561.73963 -68.793864 -516.06111 0 68300 -516.06125 -516.06125 0.07806213 0.40621664 -0.32347439 0.15144414 -516.06125 0 68400 -516.06125 -516.06125 -0.04542272 -0.038304666 -0.011615623 -0.086347872 -516.06125 0 68500 -516.06125 -516.06125 0.016084937 0.033536667 0.011989828 0.0027283181 -516.06125 0 68600 -516.06125 -516.06125 5.9392321e-05 -7.6194676e-05 -0.00013386044 0.00038823208 -516.06125 0 68700 -516.06125 -516.06125 1.6068836e-08 1.9690497e-08 1.3164042e-08 1.535197e-08 -516.06125 0 68779 -516.06125 -516.06125 -1.7950091e-09 -2.4929771e-09 -1.9445113e-09 -9.4753873e-10 -516.06125 0 Loop time of 0.962548 on 1 procs for 570 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.061108457 -516.061252224 -516.061252224 Force two-norm initial, final = 0.617091 6.64804e-12 Force max component initial, final = 0.443512 1.9688e-12 Final line search alpha, max atom move = 1 1.9688e-12 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86298 | 0.86298 | 0.86298 | 0.0 | 89.66 Neigh | 0.0046482 | 0.0046482 | 0.0046482 | 0.0 | 0.48 Comm | 0.022228 | 0.022228 | 0.022228 | 0.0 | 2.31 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.07 Other | | 0.0719 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27923 ave 27923 max 27923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27923 Ave neighs/atom = 240.716 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 : 68779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68779 -516.04346 -516.04346 18.049397 5.4962058 -28.488208 77.140194 -516.04346 0 68800 -516.04348 -516.04348 1.0444742 7.0236126 7.457817 -11.348007 -516.04348 0 68900 -516.04348 -516.04348 -0.71922346 -1.6444957 0.66243996 -1.1756146 -516.04348 0 69000 -516.04348 -516.04348 -0.031100961 -0.25774956 -0.055609362 0.22005604 -516.04348 0 69100 -516.04348 -516.04348 -0.034142918 -0.084437536 0.01209164 -0.030082857 -516.04348 0 69200 -516.04348 -516.04348 -1.149273e-05 -0.00064318509 0.00029199834 0.00031670856 -516.04348 0 69300 -516.04348 -516.04348 -1.0721279e-07 -3.9403423e-07 1.8156435e-07 -1.0916849e-07 -516.04348 0 69307 -516.04348 -516.04348 1.5306241e-08 -7.796294e-07 8.827572e-07 -5.7209079e-08 -516.04348 0 Loop time of 0.873002 on 1 procs for 528 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 = -516.043458351 -516.04348051 -516.04348051 Force two-norm initial, final = 0.0689934 9.85345e-10 Force max component initial, final = 0.0609043 6.96979e-10 Final line search alpha, max atom move = 1 6.96979e-10 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77859 | 0.77859 | 0.77859 | 0.0 | 89.19 Neigh | 0.0087924 | 0.0087924 | 0.0087924 | 0.0 | 1.01 Comm | 0.020592 | 0.020592 | 0.020592 | 0.0 | 2.36 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.07 Other | | 0.06428 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27923 ave 27923 max 27923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27923 Ave neighs/atom = 240.716 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 : 69307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69307 -516.02128 -516.02128 20.973507 -593.66052 559.80358 96.777465 -516.02128 0 69400 -516.02144 -516.02144 -1.3330282 -2.2617557 -1.6356917 -0.10163725 -516.02144 0 69500 -516.02144 -516.02144 1.1300566 0.993974 1.8220688 0.57412715 -516.02144 0 69600 -516.02144 -516.02144 0.02412577 0.04479726 0.013222525 0.014357527 -516.02144 0 69700 -516.02144 -516.02144 -0.013991196 -0.019508678 -0.0019229357 -0.020541974 -516.02144 0 69800 -516.02144 -516.02144 -5.6981854e-06 1.4156222e-05 -1.9419324e-05 -1.1831454e-05 -516.02144 0 69900 -516.02144 -516.02144 -1.1175256e-08 -9.6858805e-09 -1.5441746e-08 -8.3981411e-09 -516.02144 0 69932 -516.02144 -516.02144 -6.8698701e-09 -8.9520117e-09 -5.3890256e-09 -6.268573e-09 -516.02144 0 Loop time of 1.04495 on 1 procs for 625 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.021275726 -516.021444542 -516.021444542 Force two-norm initial, final = 0.649477 1.22606e-11 Force max component initial, final = 0.468716 7.07011e-12 Final line search alpha, max atom move = 1 7.07011e-12 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93393 | 0.93393 | 0.93393 | 0.0 | 89.38 Neigh | 0.0083122 | 0.0083122 | 0.0083122 | 0.0 | 0.80 Comm | 0.024912 | 0.024912 | 0.024912 | 0.0 | 2.38 Output | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.05 Modify | 0.00071621 | 0.00071621 | 0.00071621 | 0.0 | 0.07 Other | | 0.07657 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27915 ave 27915 max 27915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27915 Ave neighs/atom = 240.647 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 : 69932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69932 -515.97338 -515.97338 55.083625 -596.36163 545.70014 215.91237 -515.97338 0 70000 -515.97367 -515.97367 -16.643569 -7.0124137 -34.084348 -8.8339446 -515.97367 0 70100 -515.97367 -515.97367 1.4140831 2.0816605 1.5438893 0.61669943 -515.97367 0 70200 -515.97367 -515.97367 0.68043446 0.55446834 0.77430819 0.71252683 -515.97367 0 70300 -515.97367 -515.97367 -0.75578242 -1.1660438 -0.60443622 -0.49686721 -515.97367 0 70400 -515.97367 -515.97367 -3.6390995e-05 -0.0004814291 0.00059576718 -0.00022351107 -515.97367 0 70500 -515.97367 -515.97367 5.5545321e-06 -5.6008114e-06 8.3191465e-05 -6.0927057e-05 -515.97367 0 70600 -515.97367 -515.97367 1.2849374e-07 9.1818257e-08 1.6602834e-07 1.2763463e-07 -515.97367 0 70609 -515.97367 -515.97367 -2.0735374e-09 2.6234886e-09 2.4950754e-09 -1.1339176e-08 -515.97367 0 Loop time of 1.16813 on 1 procs for 677 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 = -515.973379974 -515.973672119 -515.973672119 Force two-norm initial, final = 0.663604 4.13408e-11 Force max component initial, final = 0.470854 1.1054e-11 Final line search alpha, max atom move = 1 1.1054e-11 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0383 | 1.0383 | 1.0383 | 0.0 | 88.88 Neigh | 0.014931 | 0.014931 | 0.014931 | 0.0 | 1.28 Comm | 0.027836 | 0.027836 | 0.027836 | 0.0 | 2.38 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.01 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.07 Other | | 0.08613 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27899 ave 27899 max 27899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27899 Ave neighs/atom = 240.509 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 : 70609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70609 -515.9093 -515.9093 90.259767 -542.54785 506.37696 306.95019 -515.9093 0 70700 -515.90972 -515.90972 -0.96775023 -5.3610007 -2.4159779 4.8737278 -515.90972 0 70800 -515.90973 -515.90973 -0.47157618 -0.077617149 -1.0379716 -0.29913982 -515.90973 0 70900 -515.90973 -515.90973 -0.001697185 -0.0055733926 -0.000157873 0.00063971044 -515.90973 0 71000 -515.90973 -515.90973 7.2314812e-05 -0.00019884791 -0.00039419842 0.00080999077 -515.90973 0 71081 -515.90973 -515.90973 -8.6516419e-08 -9.2466405e-08 -9.1810951e-08 -7.52719e-08 -515.90973 0 Loop time of 0.836469 on 1 procs for 472 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 = -515.909303235 -515.909726225 -515.909726225 Force two-norm initial, final = 0.639872 1.5857e-10 Force max component initial, final = 0.428379 7.30322e-11 Final line search alpha, max atom move = 1 7.30322e-11 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73283 | 0.73283 | 0.73283 | 0.0 | 87.61 Neigh | 0.022776 | 0.022776 | 0.022776 | 0.0 | 2.72 Comm | 0.019903 | 0.019903 | 0.019903 | 0.0 | 2.38 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.07 Other | | 0.06028 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27911 ave 27911 max 27911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27911 Ave neighs/atom = 240.612 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 : 71081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71081 -515.83867 -515.83867 126.92736 -437.61912 444.99678 373.40444 -515.83867 0 71100 -515.83913 -515.83913 -11.211281 -0.33773543 -18.455852 -14.840256 -515.83913 0 71200 -515.83918 -515.83918 -0.6600179 0.68826505 -2.2442322 -0.42408656 -515.83918 0 71300 -515.83918 -515.83918 1.0692798 1.536819 0.1360141 1.5350064 -515.83918 0 71400 -515.83919 -515.83919 -0.43251765 0.24781612 -1.3148689 -0.23050015 -515.83919 0 71500 -515.83919 -515.83919 0.0027811032 0.00060138182 0.00053729133 0.0072046363 -515.83919 0 71600 -515.83919 -515.83919 2.3016556e-05 0.00018615484 4.8311366e-05 -0.00016541654 -515.83919 0 71700 -515.83919 -515.83919 1.8017678e-07 1.0331111e-08 4.4864746e-07 8.1551769e-08 -515.83919 0 71783 -515.83919 -515.83919 -5.1012255e-09 -2.6883219e-09 -6.0476467e-09 -6.567708e-09 -515.83919 0 Loop time of 1.23755 on 1 procs for 702 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.838671536 -515.839185071 -515.839185071 Force two-norm initial, final = 0.582511 1.1768e-11 Force max component initial, final = 0.351375 5.18571e-12 Final line search alpha, max atom move = 1 5.18571e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0975 | 1.0975 | 1.0975 | 0.0 | 88.69 Neigh | 0.01865 | 0.01865 | 0.01865 | 0.0 | 1.51 Comm | 0.029123 | 0.029123 | 0.029123 | 0.0 | 2.35 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.0008688 | 0.0008688 | 0.0008688 | 0.0 | 0.07 Other | | 0.09119 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27939 ave 27939 max 27939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27939 Ave neighs/atom = 240.853 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 : 71783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71783 -515.7702 -515.7702 159.19397 -298.73717 365.7617 410.55739 -515.7702 0 71800 -515.77066 -515.77066 -21.336005 9.8126751 -42.5767 -31.243991 -515.77066 0 71900 -515.77072 -515.77072 2.8144741 14.287857 -0.9005552 -4.9438791 -515.77072 0 72000 -515.77073 -515.77073 -0.18835292 0.3813507 0.36399118 -1.3104006 -515.77073 0 72100 -515.77073 -515.77073 -0.79063704 -1.0285247 -1.034239 -0.3091474 -515.77073 0 72200 -515.77073 -515.77073 -0.10466377 -0.041339031 -0.11728139 -0.15537088 -515.77073 0 72253 -515.77073 -515.77073 0.010066112 -0.0044574834 0.014490136 0.020165684 -515.77073 0 Loop time of 0.922336 on 1 procs for 470 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 = -515.770200231 -515.770733142 -515.770733142 Force two-norm initial, final = 0.503897 2.27131e-05 Force max component initial, final = 0.324207 1.59238e-05 Final line search alpha, max atom move = 1 1.59238e-05 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77755 | 0.77755 | 0.77755 | 0.0 | 84.30 Neigh | 0.054294 | 0.054294 | 0.054294 | 0.0 | 5.89 Comm | 0.023156 | 0.023156 | 0.023156 | 0.0 | 2.51 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.07 Other | | 0.06657 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27939 ave 27939 max 27939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27939 Ave neighs/atom = 240.853 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 : 72253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72253 -515.71093 -515.71093 173.60674 -161.59156 272.71663 409.69516 -515.71093 0 72300 -515.71137 -515.71137 -0.4344076 -1.6635095 -0.21358339 0.57387011 -515.71137 0 72400 -515.71139 -515.71139 0.60767879 1.252505 -0.46346854 1.034 -515.71139 0 72500 -515.71139 -515.71139 0.070665978 0.66977942 -0.81894894 0.36116745 -515.71139 0 72600 -515.71139 -515.71139 -0.00732325 -0.0041353046 -0.012554829 -0.0052796159 -515.71139 0 72663 -515.71139 -515.71139 -5.0853611e-06 0.00015139822 0.00024768675 -0.00041434105 -515.71139 0 Loop time of 0.734716 on 1 procs for 410 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 = -515.710930111 -515.711394221 -515.711394221 Force two-norm initial, final = 0.418599 4.19198e-07 Force max component initial, final = 0.32356 3.27221e-07 Final line search alpha, max atom move = 1 3.27221e-07 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63176 | 0.63176 | 0.63176 | 0.0 | 85.99 Neigh | 0.032751 | 0.032751 | 0.032751 | 0.0 | 4.46 Comm | 0.018001 | 0.018001 | 0.018001 | 0.0 | 2.45 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.01 Modify | 0.00048137 | 0.00048137 | 0.00048137 | 0.0 | 0.07 Other | | 0.05163 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27931 ave 27931 max 27931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27931 Ave neighs/atom = 240.784 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 : 72663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72663 -515.66602 -515.66602 155.50712 -69.931177 168.71863 367.73392 -515.66602 0 72700 -515.66631 -515.66631 -35.812785 -27.082942 -77.716301 -2.639113 -515.66631 0 72800 -515.66633 -515.66633 -0.042209692 -0.24831385 0.26655333 -0.14486856 -515.66633 0 72900 -515.66633 -515.66633 0.0045578067 -0.026774188 -0.022456883 0.062904491 -515.66633 0 73000 -515.66633 -515.66633 -0.0018407434 -0.004697379 0.0061435658 -0.0069684172 -515.66633 0 73100 -515.66633 -515.66633 -2.3406226e-07 -6.7920447e-06 6.0368258e-06 5.3032072e-08 -515.66633 0 73200 -515.66633 -515.66633 9.0626141e-09 1.9940762e-08 8.6691259e-09 -1.4220457e-09 -515.66633 0 73215 -515.66633 -515.66633 1.3031255e-08 1.7411477e-08 -4.8572716e-08 7.0255005e-08 -515.66633 0 Loop time of 0.993137 on 1 procs for 552 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 = -515.666016075 -515.666334671 -515.666334671 Force two-norm initial, final = 0.331346 6.95512e-11 Force max component initial, final = 0.290454 5.54897e-11 Final line search alpha, max atom move = 1 5.54897e-11 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86728 | 0.86728 | 0.86728 | 0.0 | 87.33 Neigh | 0.029018 | 0.029018 | 0.029018 | 0.0 | 2.92 Comm | 0.0238 | 0.0238 | 0.0238 | 0.0 | 2.40 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.01 Modify | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.07 Other | | 0.07224 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27915 ave 27915 max 27915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27915 Ave neighs/atom = 240.647 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 : 73215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73215 -515.63874 -515.63874 108.96931 -24.058237 58.750766 292.21539 -515.63874 0 73300 -515.63889 -515.63889 -0.05011448 -0.80404375 -0.72843472 1.382135 -515.63889 0 73400 -515.63889 -515.63889 0.18511914 0.29395097 -0.46187303 0.7232795 -515.63889 0 73500 -515.63889 -515.63889 -0.34196932 -0.20008684 -0.334229 -0.49159212 -515.63889 0 73600 -515.63889 -515.63889 0.14266948 0.13926658 0.12277952 0.16596234 -515.63889 0 73700 -515.63889 -515.63889 8.8689798e-05 0.00091086844 -0.00022135634 -0.0004234427 -515.63889 0 73800 -515.63889 -515.63889 0.00011883574 0.00011304629 0.0001349292 0.00010853172 -515.63889 0 73900 -515.63889 -515.63889 3.4570004e-07 -5.8749438e-07 -3.0583958e-07 1.9304341e-06 -515.63889 0 74000 -515.63889 -515.63889 -4.9159413e-09 -1.4792699e-08 -1.8570232e-09 1.9018981e-09 -515.63889 0 74053 -515.63889 -515.63889 -2.627132e-09 -1.6741729e-09 -6.0601521e-09 -1.4707105e-10 -515.63889 0 Loop time of 1.44419 on 1 procs for 838 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 = -515.638735317 -515.638892534 -515.638892534 Force two-norm initial, final = 0.239634 6.69793e-12 Force max component initial, final = 0.23083 4.78756e-12 Final line search alpha, max atom move = 1 4.78756e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2873 | 1.2873 | 1.2873 | 0.0 | 89.14 Neigh | 0.017443 | 0.017443 | 0.017443 | 0.0 | 1.21 Comm | 0.033464 | 0.033464 | 0.033464 | 0.0 | 2.32 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.0009768 | 0.0009768 | 0.0009768 | 0.0 | 0.07 Other | | 0.1048 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27925 ave 27925 max 27925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27925 Ave neighs/atom = 240.733 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 : 74053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74053 -515.63041 -515.63041 46.515194 -1.7745603 -51.915312 193.23546 -515.63041 0 74100 -515.63046 -515.63046 -0.34906564 4.316656 -2.4073306 -2.9565223 -515.63046 0 74200 -515.63046 -515.63046 -0.50973912 0.85322983 -0.74583667 -1.6366105 -515.63046 0 74300 -515.63046 -515.63046 -0.34584223 0.16190129 -0.79665957 -0.4027684 -515.63046 0 74400 -515.63046 -515.63046 0.006701084 0.043343963 -0.059720097 0.036479386 -515.63046 0 74500 -515.63046 -515.63046 0.0002127753 4.8796425e-05 0.00044079743 0.00014873203 -515.63046 0 74506 -515.63046 -515.63046 2.3194609e-05 3.2146189e-05 3.5042748e-05 2.3948917e-06 -515.63046 0 Loop time of 0.779036 on 1 procs for 453 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 = -515.630410894 -515.630462709 -515.630462709 Force two-norm initial, final = 0.15923 6.19124e-08 Force max component initial, final = 0.152655 2.76856e-08 Final line search alpha, max atom move = 1 2.76856e-08 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69088 | 0.69088 | 0.69088 | 0.0 | 88.68 Neigh | 0.01323 | 0.01323 | 0.01323 | 0.0 | 1.70 Comm | 0.018135 | 0.018135 | 0.018135 | 0.0 | 2.33 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.07 Other | | 0.0561 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27923 ave 27923 max 27923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27923 Ave neighs/atom = 240.716 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74506 -515.64053 -515.64053 -18.973412 21.896717 -159.22117 80.404213 -515.64053 0 74600 -515.64057 -515.64057 0.071102421 0.15484539 -0.21675866 0.27522053 -515.64057 0 74700 -515.64057 -515.64057 0.077055342 -0.4682084 0.40470206 0.29467236 -515.64057 0 74800 -515.64057 -515.64057 -0.0017846214 -0.00064710492 -0.00092493313 -0.0037818262 -515.64057 0 74900 -515.64057 -515.64057 0.00012010723 0.00011910328 0.00012141773 0.00011980069 -515.64057 0 74973 -515.64057 -515.64057 1.3861781e-08 -1.5785887e-08 6.8889729e-08 -1.1518498e-08 -515.64057 0 Loop time of 0.830212 on 1 procs for 467 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 = -515.640528969 -515.640572332 -515.640572332 Force two-norm initial, final = 0.146544 1.14153e-10 Force max component initial, final = 0.125788 5.44271e-11 Final line search alpha, max atom move = 1 5.44271e-11 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7456 | 0.7456 | 0.7456 | 0.0 | 89.81 Neigh | 0.00278 | 0.00278 | 0.00278 | 0.0 | 0.33 Comm | 0.019045 | 0.019045 | 0.019045 | 0.0 | 2.29 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.07 Other | | 0.06211 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 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 : 74973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74973 -515.66699 -515.66699 -70.597676 77.48973 -259.13841 -30.144352 -515.66699 0 75000 -515.66712 -515.66712 -7.0790833 -12.234229 -1.2583232 -7.744698 -515.66712 0 75100 -515.66712 -515.66712 1.6968261 2.2286891 1.4396737 1.4221155 -515.66712 0 75200 -515.66712 -515.66712 -0.19565734 -0.4807907 -0.78687403 0.68069272 -515.66712 0 75300 -515.66712 -515.66712 -0.029213795 0.21709582 -0.029667451 -0.27506975 -515.66712 0 75400 -515.66712 -515.66712 0.019242712 0.058511662 0.036867227 -0.037650752 -515.66712 0 75495 -515.66712 -515.66712 -0.016287496 -0.079043447 -0.012470358 0.042651316 -515.66712 0 Loop time of 0.886435 on 1 procs for 522 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 = -515.666994561 -515.667117766 -515.667117766 Force two-norm initial, final = 0.223571 7.31541e-05 Force max component initial, final = 0.204722 6.24393e-05 Final line search alpha, max atom move = 1 6.24393e-05 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79236 | 0.79236 | 0.79236 | 0.0 | 89.39 Neigh | 0.0084753 | 0.0084753 | 0.0084753 | 0.0 | 0.96 Comm | 0.020692 | 0.020692 | 0.020692 | 0.0 | 2.33 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 0.07 Other | | 0.06415 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27963 ave 27963 max 27963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27963 Ave neighs/atom = 241.06 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75495 -515.70634 -515.70634 -95.203772 182.21044 -348.18487 -119.63688 -515.70634 0 75500 -515.70654 -515.70654 -43.304716 -42.836675 -59.897712 -27.17976 -515.70654 0 75600 -515.70658 -515.70658 0.53520586 1.7164659 1.6802808 -1.7911291 -515.70658 0 75700 -515.70658 -515.70658 -0.04919021 -0.0040983997 -0.094583683 -0.048888546 -515.70658 0 75800 -515.70658 -515.70658 0.092357074 0.062168964 0.041319981 0.17358228 -515.70658 0 75900 -515.70658 -515.70658 -9.5157974e-05 -0.00643251 -0.0024647484 0.0086117845 -515.70658 0 76000 -515.70658 -515.70658 -1.7103596e-06 -9.5094728e-06 4.1905379e-06 1.8785626e-07 -515.70658 0 76100 -515.70658 -515.70658 1.162932e-07 8.8335868e-08 9.7005985e-08 1.6353775e-07 -515.70658 0 76155 -515.70658 -515.70658 -1.2650999e-09 -1.9868374e-08 1.7364163e-09 1.4336658e-08 -515.70658 0 Loop time of 1.14801 on 1 procs for 660 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 = -515.706339568 -515.70657602 -515.70657602 Force two-norm initial, final = 0.333871 3.04562e-11 Force max component initial, final = 0.275057 1.56929e-11 Final line search alpha, max atom move = 1 1.56929e-11 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0277 | 1.0277 | 1.0277 | 0.0 | 89.52 Neigh | 0.0099659 | 0.0099659 | 0.0099659 | 0.0 | 0.87 Comm | 0.02634 | 0.02634 | 0.02634 | 0.0 | 2.29 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.02 Modify | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 0.07 Other | | 0.08299 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27967 ave 27967 max 27967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27967 Ave neighs/atom = 241.095 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 : 76155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76155 -515.75352 -515.75352 -99.101793 306.30194 -425.00766 -178.59965 -515.75352 0 76200 -515.75384 -515.75384 0.54748309 6.9134167 12.337366 -17.608334 -515.75384 0 76300 -515.75384 -515.75384 0.0012106987 -0.61167535 0.05942931 0.55587814 -515.75384 0 76400 -515.75385 -515.75385 -0.0062809776 -0.07646759 -0.011474718 0.069099375 -515.75385 0 76500 -515.75385 -515.75385 -2.4697687e-05 5.8179519e-05 4.9004716e-05 -0.0001812773 -515.75385 0 76600 -515.75385 -515.75385 -7.9258957e-07 -7.7919066e-07 -8.422706e-07 -7.5630744e-07 -515.75385 0 76667 -515.75385 -515.75385 2.4977131e-09 1.3449184e-09 6.4167083e-09 -2.6848732e-10 -515.75385 0 Loop time of 0.894602 on 1 procs for 512 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 = -515.75352122 -515.753845006 -515.753845006 Force two-norm initial, final = 0.445497 9.03487e-12 Force max component initial, final = 0.335721 5.06913e-12 Final line search alpha, max atom move = 1 5.06913e-12 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79198 | 0.79198 | 0.79198 | 0.0 | 88.53 Neigh | 0.018032 | 0.018032 | 0.018032 | 0.0 | 2.02 Comm | 0.020658 | 0.020658 | 0.020658 | 0.0 | 2.31 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.0005703 | 0.0005703 | 0.0005703 | 0.0 | 0.06 Other | | 0.06324 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28005 ave 28005 max 28005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28005 Ave neighs/atom = 241.422 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 : 76667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76667 -515.80166 -515.80166 -88.690828 420.0704 -486.88042 -199.26246 -515.80166 0 76700 -515.80199 -515.80199 20.558973 13.40643 8.4253581 39.84513 -515.80199 0 76800 -515.802 -515.802 -3.5861599 -5.702833 -9.761708 4.7060612 -515.802 0 76900 -515.80201 -515.80201 -0.15607046 -0.57206487 0.16922059 -0.065367096 -515.80201 0 77000 -515.80201 -515.80201 0.34593354 0.28244377 0.6280091 0.12734776 -515.80201 0 77100 -515.80201 -515.80201 -0.0077205292 -0.0097057526 -0.0036051553 -0.0098506796 -515.80201 0 77200 -515.80201 -515.80201 0.00074807641 0.00084964759 0.00093316545 0.0004614162 -515.80201 0 77300 -515.80201 -515.80201 -1.7835537e-05 -1.804405e-05 -3.2538141e-05 -2.9244207e-06 -515.80201 0 77339 -515.80201 -515.80201 2.9273734e-06 7.1174591e-06 3.6013143e-06 -1.9366533e-06 -515.80201 0 Loop time of 1.19191 on 1 procs for 672 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.801662909 -515.802005323 -515.802005323 Force two-norm initial, final = 0.53792 6.65874e-09 Force max component initial, final = 0.384566 5.62015e-09 Final line search alpha, max atom move = 1 5.62015e-09 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0426 | 1.0426 | 1.0426 | 0.0 | 87.48 Neigh | 0.034915 | 0.034915 | 0.034915 | 0.0 | 2.93 Comm | 0.02843 | 0.02843 | 0.02843 | 0.0 | 2.39 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.06 Other | | 0.08498 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28029 ave 28029 max 28029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28029 Ave neighs/atom = 241.629 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 : 77339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77339 -515.84238 -515.84238 -65.507213 508.3934 -529.67793 -175.23711 -515.84238 0 77400 -515.84266 -515.84266 -4.929311 -16.577892 -5.8391235 7.6290821 -515.84266 0 77500 -515.84266 -515.84266 -0.20169538 -0.42545994 -0.059803147 -0.11982306 -515.84266 0 77600 -515.84266 -515.84266 -0.069673826 -0.079623455 -0.13933189 0.0099338683 -515.84266 0 77700 -515.84266 -515.84266 -0.0002840816 0.0053969646 0.011109272 -0.017358481 -515.84266 0 77800 -515.84266 -515.84266 6.0281755e-08 3.7261215e-07 -7.1842636e-07 5.2665947e-07 -515.84266 0 77900 -515.84266 -515.84266 2.1724812e-08 1.0633437e-08 3.4545328e-08 1.9995671e-08 -515.84266 0 77952 -515.84266 -515.84266 6.7945579e-09 6.1899046e-09 7.4689518e-09 6.7248174e-09 -515.84266 0 Loop time of 1.05774 on 1 procs for 613 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.842375488 -515.842657312 -515.842657312 Force two-norm initial, final = 0.599674 1.19172e-11 Force max component initial, final = 0.41834 5.9001e-12 Final line search alpha, max atom move = 1 5.9001e-12 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93997 | 0.93997 | 0.93997 | 0.0 | 88.87 Neigh | 0.017308 | 0.017308 | 0.017308 | 0.0 | 1.64 Comm | 0.024439 | 0.024439 | 0.024439 | 0.0 | 2.31 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00074863 | 0.00074863 | 0.00074863 | 0.0 | 0.07 Other | | 0.07512 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28037 ave 28037 max 28037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28037 Ave neighs/atom = 241.698 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 : 77952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77952 -515.86648 -515.86648 -32.418977 557.51333 -549.57748 -105.19278 -515.86648 0 78000 -515.86666 -515.86666 -3.6729474 -21.085652 25.554508 -15.487698 -515.86666 0 78100 -515.86666 -515.86666 1.0379584 1.2129283 0.72414547 1.1768014 -515.86666 0 78200 -515.86666 -515.86666 0.2027043 0.070123303 -0.23052989 0.76851947 -515.86666 0 78300 -515.86666 -515.86666 0.10968617 0.037536256 0.001500196 0.29002206 -515.86666 0 78398 -515.86666 -515.86666 0.018862454 0.0076933295 0.026842596 0.022051436 -515.86666 0 Loop time of 0.827945 on 1 procs for 446 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 = -515.866479817 -515.866660748 -515.866660748 Force two-norm initial, final = 0.62492 2.8186e-05 Force max component initial, final = 0.4403 2.12042e-05 Final line search alpha, max atom move = 1 2.12042e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72908 | 0.72908 | 0.72908 | 0.0 | 88.06 Neigh | 0.018343 | 0.018343 | 0.018343 | 0.0 | 2.22 Comm | 0.019431 | 0.019431 | 0.019431 | 0.0 | 2.35 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.06 Other | | 0.06045 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28033 ave 28033 max 28033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28033 Ave neighs/atom = 241.664 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 : 78398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78398 -515.86499 -515.86499 6.9634677 557.57994 -543.8242 7.1346611 -515.86499 0 78400 -515.86511 -515.86511 6.4372887 10.151378 3.3628085 5.7976792 -515.86511 0 78500 -515.86511 -515.86511 5.3458128 5.7995937 4.0382698 6.1995748 -515.86511 0 78600 -515.86511 -515.86511 0.027643471 -0.037335186 0.025604282 0.094661318 -515.86511 0 78700 -515.86511 -515.86511 0.13171663 0.21651048 0.078458506 0.10018091 -515.86511 0 78781 -515.86511 -515.86511 -0.067311008 -0.017896492 -0.12074952 -0.06328701 -515.86511 0 Loop time of 0.672689 on 1 procs for 383 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.864987175 -515.86511244 -515.86511244 Force two-norm initial, final = 0.615256 0.000108817 Force max component initial, final = 0.44034 9.53864e-05 Final line search alpha, max atom move = 1 9.53864e-05 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60665 | 0.60665 | 0.60665 | 0.0 | 90.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015316 | 0.015316 | 0.015316 | 0.0 | 2.28 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.07 Other | | 0.05018 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28043 ave 28043 max 28043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28043 Ave neighs/atom = 241.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78781 -515.83021 -515.83021 49.190231 505.56003 -511.6833 153.69396 -515.83021 0 78800 -515.83043 -515.83043 -13.290394 -50.95958 14.955321 -3.8669244 -515.83043 0 78900 -515.83044 -515.83044 -0.80356166 -0.52985944 -2.5342576 0.65343205 -515.83044 0 79000 -515.83044 -515.83044 -0.71754943 -1.5523429 1.277675 -1.8779805 -515.83044 0 79100 -515.83044 -515.83044 -0.77454682 -0.20737921 -2.0569411 -0.059320188 -515.83044 0 79200 -515.83044 -515.83044 0.12432906 0.36137519 0.3413032 -0.3296912 -515.83044 0 79258 -515.83044 -515.83044 -0.025812936 -0.0023326073 -0.029881831 -0.04522437 -515.83044 0 Loop time of 0.827388 on 1 procs for 477 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 = -515.830213903 -515.830442858 -515.830442858 Force two-norm initial, final = 0.583493 4.41896e-05 Force max component initial, final = 0.404095 3.57146e-05 Final line search alpha, max atom move = 1 3.57146e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73456 | 0.73456 | 0.73456 | 0.0 | 88.78 Neigh | 0.015453 | 0.015453 | 0.015453 | 0.0 | 1.87 Comm | 0.018954 | 0.018954 | 0.018954 | 0.0 | 2.29 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.07 Other | | 0.05772 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28030 ave 28030 max 28030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28030 Ave neighs/atom = 241.638 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 : 79258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79258 -515.75687 -515.75687 92.288133 406.92051 -454.07756 324.02145 -515.75687 0 79300 -515.75744 -515.75744 -21.848129 -5.2023069 -23.335943 -37.006137 -515.75744 0 79400 -515.75747 -515.75747 -0.65286129 -0.35195235 0.8661663 -2.4727978 -515.75747 0 79500 -515.75747 -515.75747 -1.3179237 -0.76996775 -1.0397558 -2.1440475 -515.75747 0 79600 -515.75748 -515.75748 0.067553408 0.39515483 0.94056691 -1.1330615 -515.75748 0 79700 -515.75748 -515.75748 -0.15431547 0.022400701 -0.36062696 -0.12472015 -515.75748 0 79782 -515.75748 -515.75748 -0.0012980169 -0.001868718 -0.00069693 -0.0013284027 -515.75748 0 Loop time of 0.969318 on 1 procs for 524 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 = -515.756867622 -515.757475147 -515.757475147 Force two-norm initial, final = 0.556348 1.89688e-06 Force max component initial, final = 0.358617 1.47574e-06 Final line search alpha, max atom move = 1 1.47574e-06 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83494 | 0.83494 | 0.83494 | 0.0 | 86.14 Neigh | 0.040584 | 0.040584 | 0.040584 | 0.0 | 4.19 Comm | 0.024324 | 0.024324 | 0.024324 | 0.0 | 2.51 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.07 Other | | 0.06872 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28039 ave 28039 max 28039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28039 Ave neighs/atom = 241.716 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 : 79782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79782 -515.64293 -515.64293 135.49349 275.14707 -375.05069 506.38408 -515.64293 0 79800 -515.64409 -515.64409 -106.42949 -258.33266 -17.678089 -43.277707 -515.64409 0 79900 -515.64428 -515.64428 2.8094097 8.4652693 -3.1947168 3.1576766 -515.64428 0 80000 -515.64428 -515.64428 0.36878686 1.3624885 0.53100497 -0.78713285 -515.64428 0 80100 -515.64428 -515.64428 0.43974135 1.750675 -1.1329914 0.70154049 -515.64428 0 80200 -515.64428 -515.64428 -0.15060903 -0.1836565 -0.095912192 -0.1722584 -515.64428 0 80239 -515.64428 -515.64428 0.01169239 0.010925444 0.013448335 0.010703391 -515.64428 0 Loop time of 0.799174 on 1 procs for 457 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 = -515.642932945 -515.644281946 -515.644281946 Force two-norm initial, final = 0.568907 2.17257e-05 Force max component initial, final = 0.399961 1.06251e-05 Final line search alpha, max atom move = 1 1.06251e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68887 | 0.68887 | 0.68887 | 0.0 | 86.20 Neigh | 0.03422 | 0.03422 | 0.03422 | 0.0 | 4.28 Comm | 0.019719 | 0.019719 | 0.019719 | 0.0 | 2.47 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.07 Other | | 0.05566 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28019 ave 28019 max 28019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28019 Ave neighs/atom = 241.543 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 : 80239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80239 -515.49021 -515.49021 179.94609 130.19637 -280.44095 690.08286 -515.49021 0 80300 -515.49265 -515.49265 22.20228 39.48339 17.429866 9.693585 -515.49265 0 80400 -515.4927 -515.4927 1.2290197 0.1097934 1.080259 2.4970066 -515.4927 0 80500 -515.4927 -515.4927 0.573266 -0.12169177 0.74319271 1.0982971 -515.4927 0 80600 -515.4927 -515.4927 -1.4778026 -0.70212384 -3.364174 -0.36711 -515.4927 0 80700 -515.4927 -515.4927 4.215075e-05 -8.4394867e-06 -0.0008902335 0.0010251252 -515.4927 0 80800 -515.4927 -515.4927 0.00028036077 0.00031096993 0.00033486091 0.00019525148 -515.4927 0 80900 -515.4927 -515.4927 -2.3160089e-07 -1.741084e-07 -7.6232525e-08 -4.4446174e-07 -515.4927 0 80968 -515.4927 -515.4927 5.5002306e-08 8.5642402e-08 3.8971697e-08 4.0392819e-08 -515.4927 0 Loop time of 1.28668 on 1 procs for 729 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 = -515.49021148 -515.492703405 -515.492703405 Force two-norm initial, final = 0.639695 8.56634e-11 Force max component initial, final = 0.545126 6.76672e-11 Final line search alpha, max atom move = 1 6.76672e-11 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1234 | 1.1234 | 1.1234 | 0.0 | 87.31 Neigh | 0.039151 | 0.039151 | 0.039151 | 0.0 | 3.04 Comm | 0.030929 | 0.030929 | 0.030929 | 0.0 | 2.40 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00086093 | 0.00086093 | 0.00086093 | 0.0 | 0.07 Other | | 0.09221 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28004 ave 28004 max 28004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28004 Ave neighs/atom = 241.414 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 : 80968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80968 -515.30444 -515.30444 228.65128 -4.2301627 -177.60696 867.79098 -515.30444 0 81000 -515.30815 -515.30815 -166.58819 -112.2524 -148.17302 -239.33916 -515.30815 0 81100 -515.30845 -515.30845 -2.8062267 4.9092349 -7.2718152 -6.0560999 -515.30845 0 81200 -515.30845 -515.30845 3.1562043 5.6505139 -1.4794422 5.2975413 -515.30845 0 81300 -515.30846 -515.30846 0.42276892 1.5542627 0.95269848 -1.2386544 -515.30846 0 81400 -515.30846 -515.30846 -0.083528105 -0.023686555 0.055045309 -0.28194307 -515.30846 0 81500 -515.30846 -515.30846 0.022798455 -0.035363198 0.42796426 -0.3242057 -515.30846 0 81600 -515.30846 -515.30846 -0.015639454 -0.042341162 -0.12488457 0.12030737 -515.30846 0 81700 -515.30846 -515.30846 0.0024154923 0.0025347513 0.0014241784 0.0032875473 -515.30846 0 81800 -515.30846 -515.30846 1.7390168e-05 -4.6397501e-05 6.1640153e-05 3.6927853e-05 -515.30846 0 81900 -515.30846 -515.30846 1.4314434e-06 1.7757976e-06 4.0756693e-06 -1.5571367e-06 -515.30846 0 81995 -515.30846 -515.30846 3.8935882e-08 3.1455345e-08 4.2770442e-08 4.258186e-08 -515.30846 0 Loop time of 1.83163 on 1 procs for 1027 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 = -515.304436518 -515.308455437 -515.308455437 Force two-norm initial, final = 0.75563 5.76705e-11 Force max component initial, final = 0.685639 3.3802e-11 Final line search alpha, max atom move = 1 3.3802e-11 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6021 | 1.6021 | 1.6021 | 0.0 | 87.47 Neigh | 0.053831 | 0.053831 | 0.053831 | 0.0 | 2.94 Comm | 0.043692 | 0.043692 | 0.043692 | 0.0 | 2.39 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.0012245 | 0.0012245 | 0.0012245 | 0.0 | 0.07 Other | | 0.1305 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27992 ave 27992 max 27992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27992 Ave neighs/atom = 241.31 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81995 -515.09498 -515.09498 287.03235 -102.90239 -74.288799 1038.2882 -515.09498 0 82000 -515.09879 -515.09879 -201.06646 -142.59339 -154.6936 -305.91239 -515.09879 0 82100 -515.10086 -515.10086 4.5638678 7.2575016 3.1736971 3.2604046 -515.10086 0 82200 -515.10086 -515.10086 -0.55395902 -0.45978711 -2.0719671 0.86987712 -515.10086 0 82300 -515.10086 -515.10086 -0.1857383 -0.25260023 -0.72015504 0.41554039 -515.10086 0 82400 -515.10086 -515.10086 -0.44750043 1.6627257 -0.72880494 -2.276422 -515.10086 0 82477 -515.10086 -515.10086 0.090255994 0.11296342 0.064228904 0.093575655 -515.10086 0 Loop time of 0.908189 on 1 procs for 482 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 = -515.094978543 -515.100863957 -515.100863957 Force two-norm initial, final = 0.891586 0.000127013 Force max component initial, final = 0.82057 8.93248e-05 Final line search alpha, max atom move = 1 8.93248e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76804 | 0.76804 | 0.76804 | 0.0 | 84.57 Neigh | 0.052975 | 0.052975 | 0.052975 | 0.0 | 5.83 Comm | 0.022654 | 0.022654 | 0.022654 | 0.0 | 2.49 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.06 Other | | 0.06382 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27988 ave 27988 max 27988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27988 Ave neighs/atom = 241.276 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 : 82477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82477 -514.87427 -514.87427 358.61931 -145.08624 20.797529 1200.1466 -514.87427 0 82500 -514.88134 -514.88134 -14.86288 -3.4255081 -12.107327 -29.055806 -514.88134 0 82600 -514.88226 -514.88226 -2.5960642 -1.1713024 -2.556422 -4.0604682 -514.88226 0 82700 -514.88227 -514.88227 -1.8338287 -0.99380068 -3.8824474 -0.62523804 -514.88227 0 82800 -514.88227 -514.88227 0.4440577 0.63555391 0.19015084 0.50646836 -514.88227 0 82900 -514.88227 -514.88227 -0.00053698182 -0.0084603368 0.0088521978 -0.0020028064 -514.88227 0 83000 -514.88227 -514.88227 -4.9856999e-06 -2.1619395e-05 6.8181743e-06 -1.5587913e-07 -514.88227 0 83007 -514.88227 -514.88227 1.4742448e-06 1.7442312e-05 2.5584899e-05 -3.8604477e-05 -514.88227 0 Loop time of 0.967311 on 1 procs for 530 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 = -514.87426979 -514.882268733 -514.882268733 Force two-norm initial, final = 1.02588 3.9465e-08 Force max component initial, final = 0.948841 3.05189e-08 Final line search alpha, max atom move = 1 3.05189e-08 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82154 | 0.82154 | 0.82154 | 0.0 | 84.93 Neigh | 0.052712 | 0.052712 | 0.052712 | 0.0 | 5.45 Comm | 0.024372 | 0.024372 | 0.024372 | 0.0 | 2.52 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00067353 | 0.00067353 | 0.00067353 | 0.0 | 0.07 Other | | 0.06787 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27960 ave 27960 max 27960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27960 Ave neighs/atom = 241.034 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 : 83007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83007 -514.65665 -514.65665 431.94427 -128.8694 97.18108 1327.5211 -514.65665 0 83100 -514.66656 -514.66656 -14.461352 -29.065017 7.6053115 -21.924351 -514.66656 0 83200 -514.66667 -514.66667 -3.5739757 9.3064699 -0.19290641 -19.835491 -514.66667 0 83300 -514.66667 -514.66667 -0.58981302 0.15032497 -1.4022429 -0.51752116 -514.66667 0 83400 -514.66667 -514.66667 -0.045873695 0.064967943 -0.14385139 -0.058737642 -514.66667 0 83500 -514.66667 -514.66667 0.011681645 -0.0021459142 0.022463785 0.014727063 -514.66667 0 83600 -514.66667 -514.66667 1.9139582e-05 9.3731772e-05 9.9144082e-05 -0.00013545711 -514.66667 0 83700 -514.66667 -514.66667 9.2421147e-07 -2.9527312e-06 -2.2279057e-06 7.9532714e-06 -514.66667 0 83800 -514.66667 -514.66667 -8.1421432e-09 -2.6896091e-08 1.7084882e-08 -1.461522e-08 -514.66667 0 83812 -514.66667 -514.66667 7.6357878e-10 1.0226936e-08 9.3154306e-09 -1.725163e-08 -514.66667 0 Loop time of 1.43681 on 1 procs for 805 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 = -514.656653585 -514.666669105 -514.666669105 Force two-norm initial, final = 1.12931 3.07019e-11 Force max component initial, final = 1.05007 1.3646e-11 Final line search alpha, max atom move = 1 1.3646e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2321 | 1.2321 | 1.2321 | 0.0 | 85.76 Neigh | 0.06688 | 0.06688 | 0.06688 | 0.0 | 4.65 Comm | 0.035717 | 0.035717 | 0.035717 | 0.0 | 2.49 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.06 Other | | 0.101 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27924 ave 27924 max 27924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27924 Ave neighs/atom = 240.724 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 : 83812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83812 -514.45604 -514.45604 490.01524 -66.283735 148.97846 1387.351 -514.45604 0 83900 -514.4673 -514.4673 2.8461855 95.2783 -14.272688 -72.467055 -514.4673 0 84000 -514.46743 -514.46743 6.1389817 5.0251936 3.4951974 9.8965542 -514.46743 0 84100 -514.46744 -514.46744 0.3346107 -0.011364237 0.68044131 0.33475503 -514.46744 0 84200 -514.46744 -514.46744 -0.95957903 0.18234591 -0.339128 -2.721955 -514.46744 0 84300 -514.46744 -514.46744 -0.055365914 0.010091932 -0.093106511 -0.083083164 -514.46744 0 84400 -514.46744 -514.46744 -0.052573504 -0.038236947 -0.11524281 -0.0042407533 -514.46744 0 84500 -514.46744 -514.46744 -0.013539222 -0.025413036 -0.014768211 -0.00043641976 -514.46744 0 84600 -514.46744 -514.46744 9.6821568e-07 1.0019258e-06 9.5937564e-07 9.433456e-07 -514.46744 0 84700 -514.46744 -514.46744 -6.4549504e-09 1.6039278e-08 -2.4740684e-08 -1.0663445e-08 -514.46744 0 84742 -514.46744 -514.46744 -4.2420561e-09 -9.9510007e-09 -2.599013e-09 -1.7615468e-10 -514.46744 0 Loop time of 1.6461 on 1 procs for 930 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 = -514.456043367 -514.467435976 -514.467435976 Force two-norm initial, final = 1.17541 8.39944e-12 Force max component initial, final = 1.09812 7.88376e-12 Final line search alpha, max atom move = 1 7.88376e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4188 | 1.4188 | 1.4188 | 0.0 | 86.19 Neigh | 0.070779 | 0.070779 | 0.070779 | 0.0 | 4.30 Comm | 0.040213 | 0.040213 | 0.040213 | 0.0 | 2.44 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.001096 | 0.001096 | 0.001096 | 0.0 | 0.07 Other | | 0.115 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27896 ave 27896 max 27896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27896 Ave neighs/atom = 240.483 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 : 84742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84742 -514.28341 -514.28341 524.52023 28.3884 176.61831 1368.554 -514.28341 0 84800 -514.29426 -514.29426 -70.374006 -146.69293 -84.290329 19.861241 -514.29426 0 84900 -514.29507 -514.29507 -26.666277 2.8944186 -48.610606 -34.282644 -514.29507 0 85000 -514.29513 -514.29513 10.074803 30.568387 14.116859 -14.460837 -514.29513 0 85100 -514.29514 -514.29514 -3.871535 -9.3414412 0.79652477 -3.0696887 -514.29514 0 85200 -514.29514 -514.29514 0.67492768 0.20075687 -0.12845849 1.9524847 -514.29514 0 85300 -514.29514 -514.29514 0.24510046 0.07511881 0.1320293 0.52815328 -514.29514 0 85400 -514.29514 -514.29514 0.62115787 0.46098727 0.31458812 1.0878982 -514.29514 0 85500 -514.29514 -514.29514 0.0073713549 -0.0051709479 -0.052593234 0.079878246 -514.29514 0 85537 -514.29514 -514.29514 -0.011755888 -0.025376418 0.020732034 -0.030623279 -514.29514 0 Loop time of 1.48405 on 1 procs for 795 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.283409325 -514.295137405 -514.295137405 Force two-norm initial, final = 1.15794 3.59585e-05 Force max component initial, final = 1.0841 2.4261e-05 Final line search alpha, max atom move = 1 2.4261e-05 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2195 | 1.2195 | 1.2195 | 0.0 | 82.17 Neigh | 0.12267 | 0.12267 | 0.12267 | 0.0 | 8.27 Comm | 0.038656 | 0.038656 | 0.038656 | 0.0 | 2.60 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00093675 | 0.00093675 | 0.00093675 | 0.0 | 0.06 Other | | 0.1021 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27830 ave 27830 max 27830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27830 Ave neighs/atom = 239.914 Neighbor list builds = 178 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 : 85537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85537 -514.14539 -514.14539 534.60016 141.16807 186.56784 1276.0646 -514.14539 0 85600 -514.156 -514.156 12.033463 -70.648271 477.67949 -370.93083 -514.156 0 85700 -514.15629 -514.15629 13.576874 17.557482 3.7560248 19.417116 -514.15629 0 85800 -514.1563 -514.1563 5.4915585 2.4679723 7.5643596 6.4423437 -514.1563 0 85900 -514.1563 -514.1563 0.033390169 -0.32155651 0.19130198 0.23042503 -514.1563 0 86000 -514.1563 -514.1563 0.13444824 -0.011332799 0.19500461 0.21967292 -514.1563 0 86076 -514.1563 -514.1563 0.010546823 0.086675342 -0.016213818 -0.038821053 -514.1563 0 Loop time of 0.992667 on 1 procs for 539 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 = -514.145394291 -514.156299962 -514.156299962 Force two-norm initial, final = 1.08499 8.00778e-05 Force max component initial, final = 1.01176 6.87885e-05 Final line search alpha, max atom move = 1 6.87885e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83326 | 0.83326 | 0.83326 | 0.0 | 83.94 Neigh | 0.064128 | 0.064128 | 0.064128 | 0.0 | 6.46 Comm | 0.025683 | 0.025683 | 0.025683 | 0.0 | 2.59 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.07 Other | | 0.06882 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27765 ave 27765 max 27765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27765 Ave neighs/atom = 239.353 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 : 86076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86076 -514.04401 -514.04401 514.74811 244.84158 180.70458 1118.6982 -514.04401 0 86100 -514.05111 -514.05111 88.328103 93.589616 99.044668 72.350025 -514.05111 0 86200 -514.05299 -514.05299 -19.296144 -27.802347 -37.669956 7.5838707 -514.05299 0 86300 -514.053 -514.053 1.910023 0.13192641 1.8272223 3.7709201 -514.053 0 86400 -514.053 -514.053 1.8896121 2.9436506 1.1475266 1.577659 -514.053 0 86500 -514.053 -514.053 -0.41617417 -0.48654304 -0.23871622 -0.52326325 -514.053 0 86600 -514.053 -514.053 0.023564803 0.047703899 -0.083294567 0.10628508 -514.053 0 86700 -514.053 -514.053 0.0052398706 0.0017966202 0.014928955 -0.0010059637 -514.053 0 86800 -514.053 -514.053 4.9307859e-07 1.3989244e-06 7.2862738e-08 7.4486141e-09 -514.053 0 86900 -514.053 -514.053 2.3588849e-08 1.5074607e-08 -1.9448729e-08 7.5140669e-08 -514.053 0 86936 -514.053 -514.053 -1.8696204e-08 -2.9306439e-08 -6.1610552e-08 3.4828379e-08 -514.053 0 Loop time of 1.50984 on 1 procs for 860 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 = -514.044014525 -514.052999456 -514.052999456 Force two-norm initial, final = 0.965763 6.37213e-11 Force max component initial, final = 0.887851 4.89397e-11 Final line search alpha, max atom move = 1 4.89397e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2984 | 1.2984 | 1.2984 | 0.0 | 85.99 Neigh | 0.065489 | 0.065489 | 0.065489 | 0.0 | 4.34 Comm | 0.037376 | 0.037376 | 0.037376 | 0.0 | 2.48 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.00096011 | 0.00096011 | 0.00096011 | 0.0 | 0.06 Other | | 0.1075 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27725 ave 27725 max 27725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27725 Ave neighs/atom = 239.009 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 : 86936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86936 -513.97673 -513.97673 452.52286 298.8471 155.47771 903.24378 -513.97673 0 87000 -513.98255 -513.98255 67.097947 -29.12402 69.025941 161.39192 -513.98255 0 87100 -513.98297 -513.98297 14.658246 25.228574 2.4631312 16.283032 -513.98297 0 87200 -513.98297 -513.98297 -1.4388474 -0.57729736 -2.8586624 -0.88058241 -513.98297 0 87300 -513.98297 -513.98297 -0.014189706 -0.010547999 -0.001154644 -0.030866475 -513.98297 0 87400 -513.98297 -513.98297 -2.97585e-06 -8.807943e-06 2.0843012e-05 -2.096262e-05 -513.98297 0 87500 -513.98297 -513.98297 -2.4779234e-08 2.1190025e-08 -4.9731304e-08 -4.5796422e-08 -513.98297 0 87540 -513.98297 -513.98297 -2.0683928e-08 -8.9821744e-08 -5.4292486e-08 8.2062447e-08 -513.98297 0 Loop time of 1.06527 on 1 procs for 604 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 = -513.976734809 -513.982968115 -513.982968115 Force two-norm initial, final = 0.799541 1.2102e-10 Force max component initial, final = 0.717554 7.14099e-11 Final line search alpha, max atom move = 1 7.14099e-11 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91373 | 0.91373 | 0.91373 | 0.0 | 85.77 Neigh | 0.048801 | 0.048801 | 0.048801 | 0.0 | 4.58 Comm | 0.02691 | 0.02691 | 0.02691 | 0.0 | 2.53 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.06 Other | | 0.075 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27713 ave 27713 max 27713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27713 Ave neighs/atom = 238.905 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 : 87540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87540 -513.93755 -513.93755 341.83894 274.19793 111.65738 639.6615 -513.93755 0 87600 -513.94072 -513.94072 -11.717692 2.9532239 -65.631887 27.525588 -513.94072 0 87700 -513.94083 -513.94083 0.039271002 0.40154411 -1.2235734 0.93984228 -513.94083 0 87800 -513.94083 -513.94083 1.0171074 1.249087 1.1397172 0.66251813 -513.94083 0 87900 -513.94083 -513.94083 0.27048061 5.4146331 -5.6582468 1.0550556 -513.94083 0 88000 -513.94083 -513.94083 0.27199198 0.62784968 -0.17409099 0.36221725 -513.94083 0 88100 -513.94083 -513.94083 0.0046706281 0.0066407339 0.0018699587 0.0055011918 -513.94083 0 88127 -513.94083 -513.94083 -0.00054578987 -0.00032933498 -0.00035217179 -0.00095586283 -513.94083 0 Loop time of 1.01386 on 1 procs for 587 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 = -513.937549358 -513.94083428 -513.94083428 Force two-norm initial, final = 0.582429 1.38763e-06 Force max component initial, final = 0.508599 7.60111e-07 Final line search alpha, max atom move = 1 7.60111e-07 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86902 | 0.86902 | 0.86902 | 0.0 | 85.71 Neigh | 0.04813 | 0.04813 | 0.04813 | 0.0 | 4.75 Comm | 0.025152 | 0.025152 | 0.025152 | 0.0 | 2.48 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.07 Other | | 0.07077 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27681 ave 27681 max 27681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27681 Ave neighs/atom = 238.629 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 : 88127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88127 -513.9197 -513.9197 191.59016 174.93259 55.68611 344.15178 -513.9197 0 88200 -513.92066 -513.92066 78.702942 65.007023 18.721173 152.38063 -513.92066 0 88300 -513.92071 -513.92071 0.79839497 0.10257428 0.97033133 1.3222793 -513.92071 0 88400 -513.92071 -513.92071 -0.055518909 0.33069853 0.72298479 -1.22024 -513.92071 0 88500 -513.92071 -513.92071 -1.1835528 -1.1679008 -1.6549928 -0.72776462 -513.92071 0 88600 -513.92071 -513.92071 0.28510887 1.0647874 0.15774662 -0.36720742 -513.92071 0 88700 -513.92071 -513.92071 -0.0087208217 -0.05769229 0.19466562 -0.16313579 -513.92071 0 88800 -513.92071 -513.92071 0.051934171 0.060468763 0.10891703 -0.013583285 -513.92071 0 88900 -513.92071 -513.92071 -0.013192738 -0.01361565 -0.01487811 -0.011084454 -513.92071 0 89000 -513.92071 -513.92071 -0.00058033287 -0.00066122493 -0.00072554164 -0.00035423204 -513.92071 0 89100 -513.92071 -513.92071 -9.3405255e-08 2.9869956e-07 -9.880214e-07 4.0910608e-07 -513.92071 0 89123 -513.92071 -513.92071 8.0108613e-08 -1.781156e-07 6.63533e-07 -2.4509157e-07 -513.92071 0 Loop time of 1.69459 on 1 procs for 996 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 = -513.919699716 -513.920713688 -513.920713688 Force two-norm initial, final = 0.32181 6.33647e-10 Force max component initial, final = 0.273816 5.28113e-10 Final line search alpha, max atom move = 1 5.28113e-10 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4831 | 1.4831 | 1.4831 | 0.0 | 87.52 Neigh | 0.047026 | 0.047026 | 0.047026 | 0.0 | 2.78 Comm | 0.040764 | 0.040764 | 0.040764 | 0.0 | 2.41 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.01 Modify | 0.0011492 | 0.0011492 | 0.0011492 | 0.0 | 0.07 Other | | 0.1223 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27659 ave 27659 max 27659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27659 Ave neighs/atom = 238.44 Neighbor list builds = 67 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89123 -513.91868 -513.91868 20.404765 30.734313 -5.6940628 36.174045 -513.91868 0 89200 -513.91873 -513.91873 7.8762372 0.22483408 11.828666 11.575212 -513.91873 0 89300 -513.91874 -513.91874 -1.8320811 -6.6180688 5.2060591 -4.0842336 -513.91874 0 89400 -513.91875 -513.91875 -1.4889099 -0.51395917 3.6127135 -7.5654839 -513.91875 0 89500 -513.91875 -513.91875 0.015591084 -0.033602309 -0.035482873 0.11585843 -513.91875 0 89600 -513.91875 -513.91875 -0.021565175 -0.027491893 -0.016067076 -0.021136557 -513.91875 0 89700 -513.91875 -513.91875 -0.000785454 -0.0007562504 -0.00082974172 -0.00077036987 -513.91875 0 89790 -513.91875 -513.91875 -1.8990843e-06 2.107508e-06 5.6673317e-06 -1.3472093e-05 -513.91875 0 Loop time of 1.1233 on 1 procs for 667 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 = -513.918679637 -513.918747028 -513.918747028 Force two-norm initial, final = 0.0438714 2.1214e-08 Force max component initial, final = 0.0287915 1.07227e-08 Final line search alpha, max atom move = 1 1.07227e-08 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98208 | 0.98208 | 0.98208 | 0.0 | 87.43 Neigh | 0.033535 | 0.033535 | 0.033535 | 0.0 | 2.99 Comm | 0.027229 | 0.027229 | 0.027229 | 0.0 | 2.42 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.07 Other | | 0.07957 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27653 ave 27653 max 27653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27653 Ave neighs/atom = 238.388 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 : 89790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89790 -513.93381 -513.93381 -153.29915 -121.65143 -67.64612 -270.5999 -513.93381 0 89800 -513.93415 -513.93415 -1.2318591 -6.8007372 -16.416917 19.522077 -513.93415 0 89900 -513.93445 -513.93445 6.9912788 12.754953 20.395411 -12.176528 -513.93445 0 90000 -513.93447 -513.93447 -11.157708 -28.584614 -6.6240755 1.7355671 -513.93447 0 90100 -513.93447 -513.93447 0.18081519 1.9006997 -4.1109056 2.7526515 -513.93447 0 90200 -513.93447 -513.93447 0.027258699 0.089488941 0.13525758 -0.14297043 -513.93447 0 90300 -513.93447 -513.93447 0.020837063 0.013813807 0.04539226 0.0033051219 -513.93447 0 90400 -513.93447 -513.93447 -0.0027064436 -0.0026111472 -0.0036658866 -0.0018422969 -513.93447 0 90500 -513.93447 -513.93447 -7.2980293e-05 -7.3814551e-05 -7.5624348e-05 -6.9501979e-05 -513.93447 0 90531 -513.93447 -513.93447 -1.5733821e-06 1.6445547e-06 -4.5154325e-06 -1.8492684e-06 -513.93447 0 Loop time of 1.33882 on 1 procs for 741 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 = -513.933812303 -513.934473803 -513.934473803 Force two-norm initial, final = 0.251324 5.00111e-09 Force max component initial, final = 0.215383 3.59305e-09 Final line search alpha, max atom move = 1 3.59305e-09 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1423 | 1.1423 | 1.1423 | 0.0 | 85.32 Neigh | 0.064671 | 0.064671 | 0.064671 | 0.0 | 4.83 Comm | 0.033505 | 0.033505 | 0.033505 | 0.0 | 2.50 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.02 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.06 Other | | 0.09724 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27667 ave 27667 max 27667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27667 Ave neighs/atom = 238.509 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 : 90531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90531 -513.96832 -513.96832 -312.58372 -245.48398 -126.25626 -566.01092 -513.96832 0 90600 -513.97081 -513.97081 86.596165 49.319575 143.80847 66.660447 -513.97081 0 90700 -513.97099 -513.97099 3.7872823 7.9867612 -6.6816866 10.056772 -513.97099 0 90800 -513.971 -513.971 -0.37196517 -0.14106538 -1.4738073 0.49897719 -513.971 0 90900 -513.971 -513.971 -0.046028479 0.13121357 -0.16223626 -0.10706275 -513.971 0 91000 -513.971 -513.971 -0.001781712 0.0017537379 -0.0064256217 -0.00067325219 -513.971 0 91100 -513.971 -513.971 -4.1140897e-05 -0.0003468788 0.00016202387 6.1432248e-05 -513.971 0 91200 -513.971 -513.971 -2.3291993e-06 -1.6578186e-06 -8.6278134e-07 -4.466998e-06 -513.971 0 91269 -513.971 -513.971 1.0870169e-07 1.4971586e-07 1.7332665e-07 3.0625694e-09 -513.971 0 Loop time of 1.27327 on 1 procs for 738 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 = -513.968320164 -513.970997382 -513.970997382 Force two-norm initial, final = 0.519345 1.87385e-10 Force max component initial, final = 0.450383 1.37841e-10 Final line search alpha, max atom move = 1 1.37841e-10 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0873 | 1.0873 | 1.0873 | 0.0 | 85.39 Neigh | 0.06325 | 0.06325 | 0.06325 | 0.0 | 4.97 Comm | 0.033131 | 0.033131 | 0.033131 | 0.0 | 2.60 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.07 Other | | 0.08858 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27683 ave 27683 max 27683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27683 Ave neighs/atom = 238.647 Neighbor list builds = 85 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91269 -514.02834 -514.02834 -441.74086 -309.49542 -176.71205 -839.0151 -514.02834 0 91300 -514.03247 -514.03247 -65.305647 -132.31313 5.0962776 -68.70009 -514.03247 0 91400 -514.03396 -514.03396 9.8631992 5.1900734 1.9812973 22.418227 -514.03396 0 91500 -514.03398 -514.03398 -3.28517 -2.4831881 -6.5721542 -0.80016779 -514.03398 0 91600 -514.03398 -514.03398 -3.4657816 0.59446822 -3.6432111 -7.3486019 -514.03398 0 91700 -514.03398 -514.03398 -0.057146646 0.27498298 -0.34892847 -0.097494444 -514.03398 0 91800 -514.03398 -514.03398 0.048752468 -0.053679255 0.069552274 0.13038439 -514.03398 0 91900 -514.03398 -514.03398 0.00055408537 -0.001085549 -0.00019846152 0.0029462667 -514.03398 0 92000 -514.03398 -514.03398 0.00023502438 0.00017265307 0.00037692703 0.00015549303 -514.03398 0 92076 -514.03398 -514.03398 -4.4199735e-08 1.0978612e-06 1.1723179e-06 -2.4027783e-06 -514.03398 0 Loop time of 1.44064 on 1 procs for 807 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 = -514.028338813 -514.033980317 -514.033980317 Force two-norm initial, final = 0.753229 2.3049e-09 Force max component initial, final = 0.667221 1.91048e-09 Final line search alpha, max atom move = 1 1.91048e-09 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2288 | 1.2288 | 1.2288 | 0.0 | 85.30 Neigh | 0.069147 | 0.069147 | 0.069147 | 0.0 | 4.80 Comm | 0.037831 | 0.037831 | 0.037831 | 0.0 | 2.63 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.0009532 | 0.0009532 | 0.0009532 | 0.0 | 0.07 Other | | 0.1037 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27697 ave 27697 max 27697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27697 Ave neighs/atom = 238.767 Neighbor list builds = 97 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 : 92076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92076 -514.12074 -514.12074 -535.64209 -306.42728 -212.27219 -1088.2268 -514.12074 0 92100 -514.12747 -514.12747 22.294267 27.563387 40.185896 -0.86648072 -514.12747 0 92200 -514.1296 -514.1296 -47.971014 -10.357032 -15.083544 -118.47247 -514.1296 0 92300 -514.12964 -514.12964 -0.84115156 -0.74743909 0.78684439 -2.56286 -514.12964 0 92400 -514.12965 -514.12965 0.018882632 0.32927881 0.18659526 -0.45922618 -514.12965 0 92500 -514.12965 -514.12965 0.071453935 0.27084523 -0.17814723 0.1216638 -514.12965 0 92532 -514.12965 -514.12965 0.014107574 0.00091349721 0.04616812 -0.0047588966 -514.12965 0 Loop time of 0.864307 on 1 procs for 456 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 = -514.120743936 -514.129647706 -514.129647706 Force two-norm initial, final = 0.952812 3.88218e-05 Force max component initial, final = 0.864682 3.66517e-05 Final line search alpha, max atom move = 1 3.66517e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70113 | 0.70113 | 0.70113 | 0.0 | 81.12 Neigh | 0.080095 | 0.080095 | 0.080095 | 0.0 | 9.27 Comm | 0.02329 | 0.02329 | 0.02329 | 0.0 | 2.69 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.06 Other | | 0.05914 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27756 ave 27756 max 27756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27756 Ave neighs/atom = 239.276 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 : 92532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92532 -514.25075 -514.25075 -596.76584 -247.32794 -227.10874 -1315.8608 -514.25075 0 92600 -514.26198 -514.26198 -151.37032 -124.76001 -75.796356 -253.55459 -514.26198 0 92700 -514.26254 -514.26254 6.2701998 11.299807 -5.6972089 13.208001 -514.26254 0 92800 -514.26256 -514.26256 -1.8556449 1.8472984 0.85840937 -8.2726425 -514.26256 0 92900 -514.26256 -514.26256 -0.54720738 -0.36793357 -0.66303506 -0.61065352 -514.26256 0 93000 -514.26256 -514.26256 -0.011154371 -0.10378586 0.054096839 0.016225908 -514.26256 0 93100 -514.26256 -514.26256 0.059717967 0.075324321 0.15948887 -0.055659296 -514.26256 0 93200 -514.26256 -514.26256 0.0017899796 -0.0026545899 0.008546071 -0.00052154218 -514.26256 0 93300 -514.26256 -514.26256 -1.7869922e-08 -5.6328376e-05 2.929789e-05 2.6976876e-05 -514.26256 0 93400 -514.26256 -514.26256 -1.2806913e-08 2.0271342e-08 -2.0691134e-08 -3.8000947e-08 -514.26256 0 93428 -514.26256 -514.26256 -3.8904515e-09 -3.2049591e-09 -4.7084729e-09 -3.7579226e-09 -514.26256 0 Loop time of 1.58799 on 1 procs for 896 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 = -514.250747779 -514.262562356 -514.262562356 Force two-norm initial, final = 1.12656 7.2804e-12 Force max component initial, final = 1.04452 3.73412e-12 Final line search alpha, max atom move = 1 3.73412e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.353 | 1.353 | 1.353 | 0.0 | 85.20 Neigh | 0.081406 | 0.081406 | 0.081406 | 0.0 | 5.13 Comm | 0.040124 | 0.040124 | 0.040124 | 0.0 | 2.53 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.0010598 | 0.0010598 | 0.0010598 | 0.0 | 0.07 Other | | 0.1122 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27796 ave 27796 max 27796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27796 Ave neighs/atom = 239.621 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 : 93428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93428 -514.41997 -514.41997 -625.48354 -155.35258 -222.02892 -1499.0691 -514.41997 0 93500 -514.43298 -514.43298 -270.68138 -411.50982 -143.15492 -257.3794 -514.43298 0 93600 -514.43359 -514.43359 -8.3840727 -10.686996 -11.941019 -2.5242033 -514.43359 0 93700 -514.43359 -514.43359 0.21401207 -0.85455968 1.2225485 0.27404737 -514.43359 0 93800 -514.4336 -514.4336 -6.3115067 -5.9170116 -3.4311182 -9.5863904 -514.4336 0 93900 -514.4336 -514.4336 2.0040543 2.0307052 2.8560143 1.1254433 -514.4336 0 94000 -514.4336 -514.4336 0.20194235 0.47217692 -0.29244562 0.42609574 -514.4336 0 94100 -514.4336 -514.4336 -0.090696743 0.27794492 -0.83674213 0.28670698 -514.4336 0 94176 -514.4336 -514.4336 0.013024908 0.019853305 0.024925279 -0.0057038581 -514.4336 0 Loop time of 1.31656 on 1 procs for 748 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 = -514.419974914 -514.433596392 -514.433596392 Force two-norm initial, final = 1.2645 3.15758e-05 Force max component initial, final = 1.1887 1.97476e-05 Final line search alpha, max atom move = 1 1.97476e-05 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1396 | 1.1396 | 1.1396 | 0.0 | 86.56 Neigh | 0.047803 | 0.047803 | 0.047803 | 0.0 | 3.63 Comm | 0.032272 | 0.032272 | 0.032272 | 0.0 | 2.45 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00084639 | 0.00084639 | 0.00084639 | 0.0 | 0.06 Other | | 0.09583 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27855 ave 27855 max 27855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27855 Ave neighs/atom = 240.129 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 : 94176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94176 -514.62464 -514.62464 -620.37537 -56.305334 -197.59603 -1607.2247 -514.62464 0 94200 -514.63527 -514.63527 -61.160622 69.770213 98.695908 -351.94799 -514.63527 0 94300 -514.63848 -514.63848 -17.357961 -23.92556 40.693234 -68.841557 -514.63848 0 94400 -514.63849 -514.63849 -4.4790576 -10.168742 1.6739768 -4.9424074 -514.63849 0 94500 -514.63849 -514.63849 -2.2025556 -2.0694622 -4.6543575 0.11615297 -514.63849 0 94600 -514.63849 -514.63849 -0.17847659 2.5577695 -0.45757364 -2.6356257 -514.63849 0 94700 -514.63849 -514.63849 -0.047405974 0.040916919 -0.11905632 -0.064078526 -514.63849 0 94800 -514.63849 -514.63849 0.00049128194 -0.010616842 0.014032907 -0.0019422189 -514.63849 0 94861 -514.63849 -514.63849 -0.022992506 -0.10194091 0.0058159394 0.027147451 -514.63849 0 Loop time of 1.25632 on 1 procs for 685 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 = -514.624639556 -514.638492986 -514.638492986 Force two-norm initial, final = 1.34549 8.60752e-05 Force max component initial, final = 1.27315 8.06689e-05 Final line search alpha, max atom move = 1 8.06689e-05 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0657 | 1.0657 | 1.0657 | 0.0 | 84.83 Neigh | 0.06669 | 0.06669 | 0.06669 | 0.0 | 5.31 Comm | 0.032596 | 0.032596 | 0.032596 | 0.0 | 2.59 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.00080252 | 0.00080252 | 0.00080252 | 0.0 | 0.06 Other | | 0.09033 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27890 ave 27890 max 27890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27890 Ave neighs/atom = 240.431 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 : 94861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94861 -514.85508 -514.85508 -578.40374 32.80888 -148.60867 -1619.4114 -514.85508 0 94900 -514.86606 -514.86606 -467.01443 -411.69259 -462.32581 -527.02488 -514.86606 0 95000 -514.86759 -514.86759 7.2977929 1.0766255 -44.421353 65.238106 -514.86759 0 95100 -514.86764 -514.86764 4.5140515 3.3303429 7.4270972 2.7847145 -514.86764 0 95200 -514.86764 -514.86764 -4.1731697 -3.5691153 -6.8898837 -2.06051 -514.86764 0 95300 -514.86764 -514.86764 0.7077881 0.25505614 1.0209071 0.84740108 -514.86764 0 95400 -514.86764 -514.86764 -0.0012621493 0.0020026994 -0.003580928 -0.0022082192 -514.86764 0 95500 -514.86764 -514.86764 -5.2078764e-05 -0.00010151064 -4.8123035e-05 -6.6026214e-06 -514.86764 0 95600 -514.86764 -514.86764 -4.5294676e-07 2.6986379e-07 1.0266414e-06 -2.6553455e-06 -514.86764 0 95700 -514.86764 -514.86764 2.3462005e-08 1.701821e-08 3.0664214e-08 2.270359e-08 -514.86764 0 95736 -514.86764 -514.86764 1.1322693e-08 8.4576926e-09 8.3926099e-09 1.7117776e-08 -514.86764 0 Loop time of 1.60679 on 1 procs for 875 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 = -514.855080839 -514.867643774 -514.867643774 Force two-norm initial, final = 1.35155 1.7613e-11 Force max component initial, final = 1.28164 1.35478e-11 Final line search alpha, max atom move = 1 1.35478e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3508 | 1.3508 | 1.3508 | 0.0 | 84.07 Neigh | 0.097121 | 0.097121 | 0.097121 | 0.0 | 6.04 Comm | 0.042223 | 0.042223 | 0.042223 | 0.0 | 2.63 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.0010345 | 0.0010345 | 0.0010345 | 0.0 | 0.06 Other | | 0.1154 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27932 ave 27932 max 27932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27932 Ave neighs/atom = 240.793 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 : 95736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95736 -515.09706 -515.09706 -504.63417 93.494427 -72.360706 -1535.0362 -515.09706 0 95800 -515.10666 -515.10666 -179.31164 -82.879548 -245.93802 -209.11736 -515.10666 0 95900 -515.1073 -515.1073 -0.7879132 -5.9322965 -3.0747268 6.6432837 -515.1073 0 96000 -515.10733 -515.10733 0.24680924 4.7236928 -2.4392573 -1.5440078 -515.10733 0 96100 -515.10733 -515.10733 -0.13300368 1.571298 0.93938659 -2.9096956 -515.10733 0 96110 -515.10733 -515.10733 -0.0052718605 -0.072506333 -0.063494579 0.12018533 -515.10733 0 Loop time of 0.71719 on 1 procs for 374 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.097057987 -515.107330219 -515.107330219 Force two-norm initial, final = 1.28073 0.000184159 Force max component initial, final = 1.21395 9.50556e-05 Final line search alpha, max atom move = 1 9.50556e-05 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56589 | 0.56589 | 0.56589 | 0.0 | 78.90 Neigh | 0.082796 | 0.082796 | 0.082796 | 0.0 | 11.54 Comm | 0.019685 | 0.019685 | 0.019685 | 0.0 | 2.74 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00042653 | 0.00042653 | 0.00042653 | 0.0 | 0.06 Other | | 0.04829 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27932 ave 27932 max 27932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27932 Ave neighs/atom = 240.793 Neighbor list builds = 108 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96110 -515.33441 -515.33441 -411.89451 107.53685 27.195308 -1370.4157 -515.33441 0 96200 -515.34185 -515.34185 6.381828 6.023429 48.238192 -35.116137 -515.34185 0 96300 -515.34202 -515.34202 -1.7566572 -0.95176394 -5.9393003 1.6210928 -515.34202 0 96400 -515.34203 -515.34203 -0.28006405 0.16399711 6.3833566 -7.3875458 -515.34203 0 96500 -515.34203 -515.34203 -0.053799084 0.27825432 0.13582707 -0.57547864 -515.34203 0 96600 -515.34203 -515.34203 -0.024028694 -0.026085007 -0.01774988 -0.028251195 -515.34203 0 96700 -515.34203 -515.34203 0.0036260432 0.0014958539 0.024970247 -0.015587971 -515.34203 0 96760 -515.34203 -515.34203 0.00055479905 0.00060747007 -0.0027231132 0.0037800403 -515.34203 0 Loop time of 1.19329 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 = -515.334405381 -515.342030607 -515.342030607 Force two-norm initial, final = 1.14563 4.33009e-06 Force max component initial, final = 1.08314 2.9881e-06 Final line search alpha, max atom move = 1 2.9881e-06 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9858 | 0.9858 | 0.9858 | 0.0 | 82.61 Neigh | 0.089316 | 0.089316 | 0.089316 | 0.0 | 7.48 Comm | 0.032911 | 0.032911 | 0.032911 | 0.0 | 2.76 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.06 Other | | 0.08436 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27936 ave 27936 max 27936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27936 Ave neighs/atom = 240.828 Neighbor list builds = 128 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96760 -515.55172 -515.55172 -315.95676 65.981509 139.66179 -1153.5136 -515.55172 0 96800 -515.55657 -515.55657 67.477152 -27.397964 61.10784 168.72158 -515.55657 0 96900 -515.55686 -515.55686 0.28659313 0.4981314 -0.61955655 0.98120453 -515.55686 0 97000 -515.55687 -515.55687 1.5214126 2.3013513 0.28987396 1.9730127 -515.55687 0 97100 -515.55687 -515.55687 -0.06105838 -0.24077986 -1.4078258 1.4654305 -515.55687 0 97200 -515.55687 -515.55687 1.2368329 -0.87257656 1.5533653 3.0297099 -515.55687 0 97300 -515.55687 -515.55687 -0.00021297302 -0.035670117 0.012636542 0.022394656 -515.55687 0 97400 -515.55687 -515.55687 -1.8395758e-05 -7.2053901e-05 -1.1544618e-05 2.8411245e-05 -515.55687 0 97500 -515.55687 -515.55687 -1.6504125e-08 -2.2486974e-08 -6.9418488e-08 4.2393087e-08 -515.55687 0 97556 -515.55687 -515.55687 7.2969817e-10 1.9573944e-10 3.0340162e-09 -1.0406611e-09 -515.55687 0 Loop time of 1.39436 on 1 procs for 796 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 = -515.551720705 -515.556866918 -515.556866918 Force two-norm initial, final = 0.971332 5.67739e-12 Force max component initial, final = 0.911337 2.39632e-12 Final line search alpha, max atom move = 1 2.39632e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2097 | 1.2097 | 1.2097 | 0.0 | 86.76 Neigh | 0.047644 | 0.047644 | 0.047644 | 0.0 | 3.42 Comm | 0.03516 | 0.03516 | 0.03516 | 0.0 | 2.52 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.01 Modify | 0.00093246 | 0.00093246 | 0.00093246 | 0.0 | 0.07 Other | | 0.1008 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27913 ave 27913 max 27913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27913 Ave neighs/atom = 240.629 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 : 97556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97556 -515.73643 -515.73643 -229.56128 -27.805568 252.46485 -913.34311 -515.73643 0 97600 -515.73945 -515.73945 15.269839 0.73432925 11.526164 33.549024 -515.73945 0 97700 -515.73957 -515.73957 0.71253088 1.3894178 1.5723328 -0.82415793 -515.73957 0 97800 -515.73957 -515.73957 -0.13646789 -0.048776249 -0.62012986 0.25950242 -515.73957 0 97900 -515.73957 -515.73957 0.0053475641 0.004576382 0.0053289589 0.0061373514 -515.73957 0 98000 -515.73957 -515.73957 -8.8589977e-09 9.5660404e-09 -2.5903065e-09 -3.3552727e-08 -515.73957 0 98038 -515.73957 -515.73957 -5.7898013e-09 -8.0822307e-09 1.7984247e-09 -1.1085598e-08 -515.73957 0 Loop time of 0.858768 on 1 procs for 482 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 = -515.736433225 -515.739570686 -515.739570686 Force two-norm initial, final = 0.790746 1.30629e-11 Force max component initial, final = 0.721391 8.75723e-12 Final line search alpha, max atom move = 1 8.75723e-12 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73421 | 0.73421 | 0.73421 | 0.0 | 85.50 Neigh | 0.039365 | 0.039365 | 0.039365 | 0.0 | 4.58 Comm | 0.021957 | 0.021957 | 0.021957 | 0.0 | 2.56 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.07 Other | | 0.06254 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27892 ave 27892 max 27892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27892 Ave neighs/atom = 240.448 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98038 -515.87999 -515.87999 -157.34906 -157.66442 356.18832 -670.57108 -515.87999 0 98100 -515.88164 -515.88164 -16.511602 -8.8749083 -13.148063 -27.511835 -515.88164 0 98200 -515.88168 -515.88168 4.3921699 2.0653411 4.2543332 6.8568354 -515.88168 0 98300 -515.88168 -515.88168 -0.88415083 -0.75120137 -1.0580012 -0.84324993 -515.88168 0 98400 -515.88168 -515.88168 0.23053427 0.2225155 0.37134015 0.097747162 -515.88168 0 98500 -515.88168 -515.88168 0.0013244178 -0.00080745684 0.009508409 -0.0047276987 -515.88168 0 98600 -515.88168 -515.88168 -7.329663e-06 1.0208896e-05 -1.5728441e-05 -1.6469443e-05 -515.88168 0 98700 -515.88168 -515.88168 9.8411113e-07 -3.556973e-06 -1.1592885e-05 1.8102192e-05 -515.88168 0 98800 -515.88168 -515.88168 -2.8381146e-08 -3.993782e-08 -2.5187693e-09 -4.268685e-08 -515.88168 0 98834 -515.88168 -515.88168 -2.7702242e-08 -9.5520751e-08 -3.2561867e-08 4.4975893e-08 -515.88168 0 Loop time of 1.35728 on 1 procs for 796 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 = -515.879990542 -515.881676532 -515.881676532 Force two-norm initial, final = 0.641524 8.97295e-11 Force max component initial, final = 0.529548 7.54264e-11 Final line search alpha, max atom move = 1 7.54264e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1859 | 1.1859 | 1.1859 | 0.0 | 87.37 Neigh | 0.038791 | 0.038791 | 0.038791 | 0.0 | 2.86 Comm | 0.032783 | 0.032783 | 0.032783 | 0.0 | 2.42 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.02 Modify | 0.00088072 | 0.00088072 | 0.00088072 | 0.0 | 0.06 Other | | 0.09874 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27873 ave 27873 max 27873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27873 Ave neighs/atom = 240.284 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 : 98834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98834 -515.97825 -515.97825 -99.51665 -301.30373 443.06605 -440.31227 -515.97825 0 98900 -515.97899 -515.97899 -33.614215 -37.466253 38.23366 -101.61005 -515.97899 0 99000 -515.97902 -515.97902 -0.73276773 0.93716351 -2.2713953 -0.86407137 -515.97902 0 99100 -515.97902 -515.97902 -0.53211048 -0.063718418 -0.39814422 -1.1344688 -515.97902 0 99200 -515.97902 -515.97902 0.05310653 0.14384434 0.013417673 0.0020575827 -515.97902 0 99300 -515.97902 -515.97902 -0.017770105 -0.027023301 -0.044890358 0.018603345 -515.97902 0 99350 -515.97902 -515.97902 -0.0011405709 -0.0012527921 -0.00039444372 -0.0017744769 -515.97902 0 Loop time of 0.932961 on 1 procs for 516 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 = -515.97825032 -515.979017882 -515.979017882 Force two-norm initial, final = 0.562412 2.01998e-06 Force max component initial, final = 0.349851 1.40128e-06 Final line search alpha, max atom move = 1 1.40128e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79837 | 0.79837 | 0.79837 | 0.0 | 85.57 Neigh | 0.043351 | 0.043351 | 0.043351 | 0.0 | 4.65 Comm | 0.023468 | 0.023468 | 0.023468 | 0.0 | 2.52 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.07 Other | | 0.06702 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27891 ave 27891 max 27891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27891 Ave neighs/atom = 240.44 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 : 99350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99350 -516.03137 -516.03137 -52.995285 -434.95184 507.87287 -231.90689 -516.03137 0 99400 -516.03165 -516.03165 7.3569949 13.679689 4.2084203 4.1828757 -516.03165 0 99500 -516.03166 -516.03166 -0.42432204 -2.5162376 1.9994525 -0.75618106 -516.03166 0 99600 -516.03166 -516.03166 -1.017553 -0.46971468 -3.3305471 0.74760272 -516.03166 0 99700 -516.03166 -516.03166 1.0812404 1.5772922 1.7581747 -0.091745733 -516.03166 0 99800 -516.03166 -516.03166 -0.058567683 -0.11963496 -0.039059082 -0.017009004 -516.03166 0 99900 -516.03166 -516.03166 0.00082625037 0.0015586124 0.001639002 -0.00071886326 -516.03166 0 100000 -516.03166 -516.03166 -1.7549386e-06 -1.2219858e-07 -6.6162721e-06 1.4736548e-06 -516.03166 0 100095 -516.03166 -516.03166 -4.5574088e-08 1.6535721e-09 -2.9067395e-08 -1.0930844e-07 -516.03166 0 Loop time of 1.23478 on 1 procs for 745 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 = -516.031368744 -516.031658754 -516.031658754 Force two-norm initial, final = 0.563097 1.21755e-10 Force max component initial, final = 0.400999 8.63104e-11 Final line search alpha, max atom move = 1 8.63104e-11 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1044 | 1.1044 | 1.1044 | 0.0 | 89.44 Neigh | 0.010581 | 0.010581 | 0.010581 | 0.0 | 0.86 Comm | 0.028673 | 0.028673 | 0.028673 | 0.0 | 2.32 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.07 Other | | 0.09011 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27907 ave 27907 max 27907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27907 Ave neighs/atom = 240.578 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 : 100095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100095 -516.04325 -516.04325 -13.788139 -537.6514 547.3462 -51.059214 -516.04325 0 100100 -516.04337 -516.04337 -49.974116 -94.673991 -68.852652 13.604294 -516.04337 0 100200 -516.04338 -516.04338 -1.6181288 -1.1718743 -1.008955 -2.673557 -516.04338 0 100300 -516.04338 -516.04338 -1.8679652 -1.9322827 -1.876396 -1.7952169 -516.04338 0 100400 -516.04338 -516.04338 -0.71812516 -0.63808441 -0.63038414 -0.88590692 -516.04338 0 100500 -516.04338 -516.04338 0.027550058 0.0091239316 0.037713085 0.035813156 -516.04338 0 100600 -516.04338 -516.04338 1.3157206e-05 0.00011370844 0.00017559703 -0.00024983384 -516.04338 0 100619 -516.04338 -516.04338 -0.00051397058 -9.3387628e-05 -0.0013176168 -0.00013090728 -516.04338 0 Loop time of 0.868959 on 1 procs for 524 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.043248366 -516.043380814 -516.043380814 Force two-norm initial, final = 0.607436 1.07154e-06 Force max component initial, final = 0.432152 1.04002e-06 Final line search alpha, max atom move = 1 1.04002e-06 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77942 | 0.77942 | 0.77942 | 0.0 | 89.70 Neigh | 0.0028889 | 0.0028889 | 0.0028889 | 0.0 | 0.33 Comm | 0.020365 | 0.020365 | 0.020365 | 0.0 | 2.34 Output | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.04 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.07 Other | | 0.06534 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27923 ave 27923 max 27923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27923 Ave neighs/atom = 240.716 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 : 100619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100619 -516.014 -516.014 30.383033 9.3228412 -46.782313 128.60857 -516.014 0 100700 -516.01406 -516.01406 1.4491115 1.3080323 2.0194547 1.0198475 -516.01406 0 100800 -516.01406 -516.01406 0.54073682 0.19066865 0.36472879 1.066813 -516.01406 0 100900 -516.01406 -516.01406 0.66260182 0.90024313 0.25813832 0.82942401 -516.01406 0 101000 -516.01406 -516.01406 -0.0076681806 -0.14673639 0.0054317998 0.11830005 -516.01406 0 101100 -516.01406 -516.01406 -0.0023908996 -0.002149725 -0.0023594812 -0.0026634924 -516.01406 0 101200 -516.01406 -516.01406 -3.1917299e-05 -6.2385064e-05 -9.7106392e-05 6.3739558e-05 -516.01406 0 101271 -516.01406 -516.01406 8.1119253e-06 2.882411e-05 7.8913853e-06 -1.2379719e-05 -516.01406 0 Loop time of 1.11184 on 1 procs for 652 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 = -516.01399541 -516.014056829 -516.014056829 Force two-norm initial, final = 0.114778 2.5801e-08 Force max component initial, final = 0.101541 2.2758e-08 Final line search alpha, max atom move = 1 2.2758e-08 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99339 | 0.99339 | 0.99339 | 0.0 | 89.35 Neigh | 0.0083587 | 0.0083587 | 0.0083587 | 0.0 | 0.75 Comm | 0.02584 | 0.02584 | 0.02584 | 0.0 | 2.32 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.07 Other | | 0.08332 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27899 ave 27899 max 27899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27899 Ave neighs/atom = 240.509 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 : 101271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101271 -515.98548 -515.98548 23.333521 -589.59681 536.17375 123.42363 -515.98548 0 101300 -515.98566 -515.98566 2.872677 3.8133649 -3.4364233 8.2410896 -515.98566 0 101400 -515.98567 -515.98567 6.5395874 9.3725498 4.52675 5.7194624 -515.98567 0 101500 -515.98567 -515.98567 0.74194741 0.81849581 0.63046214 0.77688428 -515.98567 0 101600 -515.98567 -515.98567 0.43801859 0.4514247 0.35512162 0.50750946 -515.98567 0 101700 -515.98567 -515.98567 0.001545331 0.14822169 -0.096452045 -0.047133654 -515.98567 0 101785 -515.98567 -515.98567 -0.0012691587 -0.001184702 -0.0011951831 -0.001427591 -515.98567 0 Loop time of 0.898769 on 1 procs for 514 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.985482964 -515.985667647 -515.985667647 Force two-norm initial, final = 0.637863 2.00768e-06 Force max component initial, final = 0.465516 1.12712e-06 Final line search alpha, max atom move = 1 1.12712e-06 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79902 | 0.79902 | 0.79902 | 0.0 | 88.90 Neigh | 0.01053 | 0.01053 | 0.01053 | 0.0 | 1.17 Comm | 0.021162 | 0.021162 | 0.021162 | 0.0 | 2.35 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.07 Other | | 0.06734 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27899 ave 27899 max 27899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27899 Ave neighs/atom = 240.509 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 : 101785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101785 -515.93208 -515.93208 58.177208 -589.99466 522.99148 241.53481 -515.93208 0 101800 -515.93238 -515.93238 -31.325982 -22.245303 -50.138123 -21.59452 -515.93238 0 101900 -515.93241 -515.93241 5.2957144 7.8654568 7.0408158 0.98087065 -515.93241 0 102000 -515.93241 -515.93241 0.4479146 0.12953758 -0.38250314 1.5967094 -515.93241 0 102100 -515.93241 -515.93241 0.08090841 -0.13684937 0.27653545 0.10303914 -515.93241 0 102200 -515.93241 -515.93241 -0.0031254651 -0.007370129 0.0012177376 -0.0032240038 -515.93241 0 102300 -515.93241 -515.93241 -0.00029251217 -6.7086625e-05 0.00040494756 -0.0012153974 -515.93241 0 102361 -515.93241 -515.93241 0.00010369755 5.9193757e-05 0.00016392971 8.7969175e-05 -515.93241 0 Loop time of 0.985094 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 = -515.932079881 -515.932408853 -515.932408853 Force two-norm initial, final = 0.654842 1.76183e-07 Force max component initial, final = 0.465836 1.29405e-07 Final line search alpha, max atom move = 1 1.29405e-07 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85534 | 0.85534 | 0.85534 | 0.0 | 86.83 Neigh | 0.033802 | 0.033802 | 0.033802 | 0.0 | 3.43 Comm | 0.023889 | 0.023889 | 0.023889 | 0.0 | 2.43 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.07 Other | | 0.07123 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27867 ave 27867 max 27867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27867 Ave neighs/atom = 240.233 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 : 102361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102361 -515.86349 -515.86349 94.235352 -534.10525 485.36574 331.44557 -515.86349 0 102400 -515.86395 -515.86395 -8.6026687 -4.9506456 -13.067804 -7.7895564 -515.86395 0 102500 -515.86396 -515.86396 -1.4468975 -1.0726773 -2.1954716 -1.0725437 -515.86396 0 102600 -515.86396 -515.86396 0.053296027 0.13285458 -0.0016190643 0.02865257 -515.86396 0 102700 -515.86396 -515.86396 0.021176168 0.025861667 0.020441669 0.017225167 -515.86396 0 102800 -515.86396 -515.86396 -2.496203e-06 0.00028307084 -0.00032929709 3.8737644e-05 -515.86396 0 102823 -515.86396 -515.86396 1.4233177e-05 -2.3483792e-06 2.7645374e-05 1.7402535e-05 -515.86396 0 Loop time of 0.796565 on 1 procs for 462 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.863488361 -515.863961272 -515.863961272 Force two-norm initial, final = 0.633791 4.95639e-08 Force max component initial, final = 0.421723 2.18252e-08 Final line search alpha, max atom move = 1 2.18252e-08 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70445 | 0.70445 | 0.70445 | 0.0 | 88.44 Neigh | 0.014925 | 0.014925 | 0.014925 | 0.0 | 1.87 Comm | 0.01878 | 0.01878 | 0.01878 | 0.0 | 2.36 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.07 Other | | 0.05777 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27903 ave 27903 max 27903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27903 Ave neighs/atom = 240.543 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 : 102823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102823 -515.7894 -515.7894 131.44492 -428.06137 426.4206 395.97553 -515.7894 0 102900 -515.78997 -515.78997 -1.0036085 -2.1310673 -0.50298147 -0.3767768 -515.78997 0 103000 -515.78997 -515.78997 0.21051865 -0.056480861 0.12765008 0.56038672 -515.78997 0 103100 -515.78997 -515.78997 0.1482483 0.20067185 -0.096498265 0.34057131 -515.78997 0 103200 -515.78997 -515.78997 0.002480173 -0.026749998 0.034395208 -0.00020469056 -515.78997 0 103300 -515.78997 -515.78997 4.5798678e-07 5.5907621e-07 5.7888133e-07 2.3600279e-07 -515.78997 0 103400 -515.78997 -515.78997 9.7912024e-09 1.264406e-08 3.9901567e-09 1.273939e-08 -515.78997 0 103407 -515.78997 -515.78997 2.4453196e-09 6.9540329e-10 1.9882423e-09 4.6523133e-09 -515.78997 0 Loop time of 1.03144 on 1 procs for 584 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.789400858 -515.789969169 -515.789969169 Force two-norm initial, final = 0.579664 5.14101e-12 Force max component initial, final = 0.338012 3.67345e-12 Final line search alpha, max atom move = 1 3.67345e-12 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91639 | 0.91639 | 0.91639 | 0.0 | 88.84 Neigh | 0.012498 | 0.012498 | 0.012498 | 0.0 | 1.21 Comm | 0.02433 | 0.02433 | 0.02433 | 0.0 | 2.36 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.07 Other | | 0.07739 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27927 ave 27927 max 27927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27927 Ave neighs/atom = 240.75 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103407 -515.71854 -515.71854 163.21175 -290.22861 350.2853 429.57856 -515.71854 0 103500 -515.71912 -515.71912 -0.035537534 12.162359 -20.756019 8.4870478 -515.71912 0 103600 -515.71912 -515.71912 0.49145121 1.2155436 -1.5810102 1.8398203 -515.71912 0 103700 -515.71912 -515.71912 0.19356868 0.37492931 0.2167162 -0.010939462 -515.71912 0 103800 -515.71912 -515.71912 -0.0001129455 -0.00045677532 -0.00070075073 0.00081868955 -515.71912 0 103881 -515.71912 -515.71912 1.9197797e-06 -2.6725349e-05 3.1945511e-05 5.3917665e-07 -515.71912 0 Loop time of 0.835756 on 1 procs for 474 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.718539411 -515.719122256 -515.719122256 Force two-norm initial, final = 0.5047 3.29984e-08 Force max component initial, final = 0.339239 2.52276e-08 Final line search alpha, max atom move = 1 2.52276e-08 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72555 | 0.72555 | 0.72555 | 0.0 | 86.81 Neigh | 0.028403 | 0.028403 | 0.028403 | 0.0 | 3.40 Comm | 0.020305 | 0.020305 | 0.020305 | 0.0 | 2.43 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.06 Other | | 0.06084 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27947 ave 27947 max 27947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27947 Ave neighs/atom = 240.922 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 : 103881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103881 -515.65791 -515.65791 175.71947 -157.32628 260.9479 423.53678 -515.65791 0 103900 -515.65835 -515.65835 -42.433459 -33.587705 -83.984241 -9.7284293 -515.65835 0 104000 -515.65841 -515.65841 -1.8673503 1.6625449 -2.787687 -4.4769088 -515.65841 0 104100 -515.65841 -515.65841 -1.5974855 -0.21483653 -2.1016618 -2.4759583 -515.65841 0 104200 -515.65841 -515.65841 -0.19772504 0.12800324 -0.85306039 0.13188203 -515.65841 0 104300 -515.65841 -515.65841 0.26909296 0.11787317 0.3793071 0.31009861 -515.65841 0 104400 -515.65841 -515.65841 0.00035197379 0.011042329 -0.0052427808 -0.0047436266 -515.65841 0 104406 -515.65841 -515.65841 0.0099479843 0.010796124 0.0005171724 0.018530656 -515.65841 0 Loop time of 0.935353 on 1 procs for 525 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.657912598 -515.658412276 -515.658412276 Force two-norm initial, final = 0.422114 1.75377e-05 Force max component initial, final = 0.334504 1.46349e-05 Final line search alpha, max atom move = 1 1.46349e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82165 | 0.82165 | 0.82165 | 0.0 | 87.84 Neigh | 0.02263 | 0.02263 | 0.02263 | 0.0 | 2.42 Comm | 0.02281 | 0.02281 | 0.02281 | 0.0 | 2.44 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.07 Other | | 0.06748 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27943 ave 27943 max 27943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27943 Ave neighs/atom = 240.888 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 : 104406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104406 -515.61259 -515.61259 157.19608 -66.649474 161.62524 376.61248 -515.61259 0 104500 -515.61291 -515.61291 6.7103846 8.9101684 -11.916377 23.137363 -515.61291 0 104600 -515.61292 -515.61292 -0.19628085 -1.1705943 1.1921866 -0.61043483 -515.61292 0 104700 -515.61292 -515.61292 0.00062832969 0.0038588891 0.0037639516 -0.0057378516 -515.61292 0 104800 -515.61292 -515.61292 0.00073398986 0.00082488622 0.00081391257 0.00056317078 -515.61292 0 104837 -515.61292 -515.61292 2.5409604e-08 1.64719e-08 4.1216769e-08 1.8540143e-08 -515.61292 0 Loop time of 0.788156 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 = -515.61258648 -515.612924323 -515.612924323 Force two-norm initial, final = 0.335261 1.02198e-10 Force max component initial, final = 0.29748 3.25597e-11 Final line search alpha, max atom move = 1 3.25597e-11 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66973 | 0.66973 | 0.66973 | 0.0 | 84.97 Neigh | 0.041989 | 0.041989 | 0.041989 | 0.0 | 5.33 Comm | 0.019826 | 0.019826 | 0.019826 | 0.0 | 2.52 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00050354 | 0.00050354 | 0.00050354 | 0.0 | 0.06 Other | | 0.05601 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27923 ave 27923 max 27923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27923 Ave neighs/atom = 240.716 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 : 104837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104837 -515.58571 -515.58571 109.95404 -21.871105 56.599012 295.13421 -515.58571 0 104900 -515.58586 -515.58586 0.76152653 -23.42214 14.589217 11.117503 -515.58586 0 105000 -515.58587 -515.58587 0.067247136 0.11828673 0.12241068 -0.038956011 -515.58587 0 105100 -515.58587 -515.58587 0.010327338 0.01740952 -0.00058262618 0.014155121 -515.58587 0 105200 -515.58587 -515.58587 -2.6414432e-05 0.00058121338 0.00049682694 -0.0011572836 -515.58587 0 105300 -515.58587 -515.58587 1.0116267e-08 2.0075236e-08 2.8878673e-09 7.3856958e-09 -515.58587 0 105329 -515.58587 -515.58587 -9.7634648e-09 -7.21612e-09 -4.8374589e-09 -1.7236815e-08 -515.58587 0 Loop time of 0.873693 on 1 procs for 492 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.585711189 -515.58587338 -515.58587338 Force two-norm initial, final = 0.241479 2.13338e-11 Force max component initial, final = 0.233147 1.36162e-11 Final line search alpha, max atom move = 1 1.36162e-11 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75872 | 0.75872 | 0.75872 | 0.0 | 86.84 Neigh | 0.028775 | 0.028775 | 0.028775 | 0.0 | 3.29 Comm | 0.020925 | 0.020925 | 0.020925 | 0.0 | 2.40 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.07 Other | | 0.0645 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27913 ave 27913 max 27913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27913 Ave neighs/atom = 240.629 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 : 105329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105329 -515.57852 -515.57852 46.696575 -0.95209633 -48.989793 190.03161 -515.57852 0 105400 -515.57857 -515.57857 -12.080249 -11.15743 -13.436065 -11.647253 -515.57857 0 105500 -515.57857 -515.57857 -0.20762682 0.097308922 -0.57661715 -0.14357222 -515.57857 0 105600 -515.57857 -515.57857 -0.17739926 0.21148722 -0.58383478 -0.1598502 -515.57857 0 105700 -515.57857 -515.57857 -0.085982104 -0.033811061 -0.13754266 -0.086592594 -515.57857 0 105800 -515.57857 -515.57857 -0.0017101904 -0.0014248866 -0.0019141606 -0.0017915239 -515.57857 0 105900 -515.57857 -515.57857 -1.1383182e-05 -1.7996206e-05 6.0007822e-06 -2.2154121e-05 -515.57857 0 106000 -515.57857 -515.57857 3.7789534e-08 3.3763897e-09 -5.1010316e-08 1.6100253e-07 -515.57857 0 106016 -515.57857 -515.57857 -9.7875502e-09 -4.5361993e-09 -1.1982227e-08 -1.2844224e-08 -515.57857 0 Loop time of 1.18191 on 1 procs for 687 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 = -515.578523205 -515.578573653 -515.578573653 Force two-norm initial, final = 0.156229 1.55708e-11 Force max component initial, final = 0.150131 1.0147e-11 Final line search alpha, max atom move = 1 1.0147e-11 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0543 | 1.0543 | 1.0543 | 0.0 | 89.20 Neigh | 0.012183 | 0.012183 | 0.012183 | 0.0 | 1.03 Comm | 0.027664 | 0.027664 | 0.027664 | 0.0 | 2.34 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.07 Other | | 0.08682 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27923 ave 27923 max 27923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27923 Ave neighs/atom = 240.716 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 : 106016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106016 -515.59048 -515.59048 -18.320834 22.922997 -151.02637 73.140876 -515.59048 0 106100 -515.59052 -515.59052 -1.1667259 -0.30399492 0.98509511 -4.181278 -515.59052 0 106200 -515.59052 -515.59052 0.31916547 0.4697378 1.2724959 -0.7847373 -515.59052 0 106300 -515.59052 -515.59052 -0.71671444 -0.32142888 -0.49238966 -1.3363248 -515.59052 0 106400 -515.59052 -515.59052 -0.053515496 -0.14884181 0.10139361 -0.11309829 -515.59052 0 106500 -515.59052 -515.59052 -0.0016929443 0.0050962273 -0.002748972 -0.0074260882 -515.59052 0 106600 -515.59052 -515.59052 -3.8833191e-05 -3.2066461e-05 -2.7487587e-05 -5.6945523e-05 -515.59052 0 106700 -515.59052 -515.59052 -2.1895859e-06 -3.1451768e-06 -1.2506986e-06 -2.1728822e-06 -515.59052 0 106800 -515.59052 -515.59052 5.2342139e-08 -3.7376173e-08 3.4028525e-08 1.6037406e-07 -515.59052 0 106850 -515.59052 -515.59052 3.2284801e-09 2.2832591e-09 1.0474072e-08 -3.0718907e-09 -515.59052 0 Loop time of 1.41008 on 1 procs for 834 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 = -515.590475301 -515.59052117 -515.59052117 Force two-norm initial, final = 0.139118 1.2435e-11 Force max component initial, final = 0.11932 8.27554e-12 Final line search alpha, max atom move = 1 8.27554e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2707 | 1.2707 | 1.2707 | 0.0 | 90.12 Neigh | 0.001411 | 0.001411 | 0.001411 | 0.0 | 0.10 Comm | 0.032317 | 0.032317 | 0.032317 | 0.0 | 2.29 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.02 Modify | 0.00097013 | 0.00097013 | 0.00097013 | 0.0 | 0.07 Other | | 0.1044 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27939 ave 27939 max 27939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27939 Ave neighs/atom = 240.853 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 : 106850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106850 -515.61948 -515.61948 -68.476995 79.949473 -245.77136 -39.609101 -515.61948 0 106900 -515.61962 -515.61962 -2.7722368 -3.2994952 -5.9423612 0.92514622 -515.61962 0 107000 -515.61962 -515.61962 -0.11044085 -0.22695973 0.46501571 -0.56937852 -515.61962 0 107100 -515.61962 -515.61962 0.12087162 0.17792763 -0.004073889 0.18876112 -515.61962 0 107200 -515.61962 -515.61962 -0.055121655 -0.097847387 -0.063664836 -0.0038527436 -515.61962 0 107222 -515.61962 -515.61962 -0.00015052864 -0.00071632799 -0.0012627004 0.0015274425 -515.61962 0 Loop time of 0.664524 on 1 procs for 372 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 = -515.619481783 -515.619617651 -515.619617651 Force two-norm initial, final = 0.216281 9.66514e-06 Force max component initial, final = 0.194172 2.14494e-06 Final line search alpha, max atom move = 1 2.14494e-06 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59055 | 0.59055 | 0.59055 | 0.0 | 88.87 Neigh | 0.0079234 | 0.0079234 | 0.0079234 | 0.0 | 1.19 Comm | 0.015451 | 0.015451 | 0.015451 | 0.0 | 2.33 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.12 Other | | 0.04968 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27975 ave 27975 max 27975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27975 Ave neighs/atom = 241.164 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 : 107222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107222 -515.66207 -515.66207 -93.926215 181.45127 -330.66153 -132.5684 -515.66207 0 107300 -515.66233 -515.66233 -3.9973988 -9.9583367 -5.1518104 3.1179507 -515.66233 0 107400 -515.66233 -515.66233 0.43919831 0.75926369 1.840651 -1.2823198 -515.66233 0 107500 -515.66233 -515.66233 0.064650567 0.45572831 0.042884549 -0.30466116 -515.66233 0 107600 -515.66233 -515.66233 0.00021936752 -0.0037976385 -0.014237816 0.018693557 -515.66233 0 107616 -515.66233 -515.66233 0.0020616807 0.0029772173 0.0044643314 -0.0012565066 -515.66233 0 Loop time of 0.690481 on 1 procs for 394 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 = -515.662073001 -515.662334987 -515.662334987 Force two-norm initial, final = 0.326406 1.34396e-05 Force max component initial, final = 0.261226 3.52703e-06 Final line search alpha, max atom move = 1 3.52703e-06 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6115 | 0.6115 | 0.6115 | 0.0 | 88.56 Neigh | 0.012701 | 0.012701 | 0.012701 | 0.0 | 1.84 Comm | 0.016004 | 0.016004 | 0.016004 | 0.0 | 2.32 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.01 Modify | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.07 Other | | 0.04972 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28009 ave 28009 max 28009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28009 Ave neighs/atom = 241.457 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 : 107616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107616 -515.71318 -515.71318 -98.970341 302.41095 -404.19616 -195.12581 -515.71318 0 107700 -515.71353 -515.71353 -3.8634261 -3.0615137 -2.0773979 -6.4513666 -515.71353 0 107800 -515.71354 -515.71354 -0.32003316 -0.85792807 -0.27401307 0.17184166 -515.71354 0 107900 -515.71354 -515.71354 -0.012391938 -0.045063174 0.047155173 -0.039267814 -515.71354 0 108000 -515.71354 -515.71354 -0.0043498626 -0.0039750806 -0.0043158724 -0.0047586347 -515.71354 0 108100 -515.71354 -515.71354 7.1140344e-07 1.8145393e-05 -1.4059209e-05 -1.9519736e-06 -515.71354 0 108196 -515.71354 -515.71354 2.9623933e-09 4.5244333e-09 5.3164375e-09 -9.5369101e-10 -515.71354 0 Loop time of 1.00988 on 1 procs for 580 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 = -515.713175351 -515.713535527 -515.713535527 Force two-norm initial, final = 0.436974 9.90273e-12 Force max component initial, final = 0.319296 4.20007e-12 Final line search alpha, max atom move = 1 4.20007e-12 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89175 | 0.89175 | 0.89175 | 0.0 | 88.30 Neigh | 0.02047 | 0.02047 | 0.02047 | 0.0 | 2.03 Comm | 0.023471 | 0.023471 | 0.023471 | 0.0 | 2.32 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.06 Other | | 0.07343 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28017 ave 28017 max 28017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28017 Ave neighs/atom = 241.526 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 : 108196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108196 -515.76589 -515.76589 -89.46891 414.37907 -463.52332 -219.26248 -515.76589 0 108200 -515.76618 -515.76618 70.979951 0.30406025 -19.028048 231.66384 -515.76618 0 108300 -515.76627 -515.76627 -3.9562926 -5.3168683 -0.080664968 -6.4713444 -515.76627 0 108400 -515.76627 -515.76627 3.1203729 2.8781206 6.4589741 0.024023844 -515.76627 0 108500 -515.76627 -515.76627 0.49649175 0.49305917 -0.46144684 1.4578629 -515.76627 0 108600 -515.76627 -515.76627 0.0003554449 0.019757807 -0.005582098 -0.013109374 -515.76627 0 108700 -515.76627 -515.76627 2.4458173e-07 0.00017933561 0.0016624372 -0.001841039 -515.76627 0 108800 -515.76627 -515.76627 -4.3275104e-06 2.7554874e-05 1.5045138e-06 -4.2041919e-05 -515.76627 0 108811 -515.76627 -515.76627 3.6200521e-06 2.6034698e-06 6.1634046e-07 7.6403461e-06 -515.76627 0 Loop time of 1.10961 on 1 procs for 615 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 = -515.765890563 -515.766273797 -515.766273797 Force two-norm initial, final = 0.527967 1.34477e-08 Force max component initial, final = 0.366133 6.03512e-09 Final line search alpha, max atom move = 1 6.03512e-09 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97451 | 0.97451 | 0.97451 | 0.0 | 87.82 Neigh | 0.028653 | 0.028653 | 0.028653 | 0.0 | 2.58 Comm | 0.02629 | 0.02629 | 0.02629 | 0.0 | 2.37 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.07 Other | | 0.07927 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28017 ave 28017 max 28017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28017 Ave neighs/atom = 241.526 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 : 108811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108811 -515.81179 -515.81179 -67.098188 501.72829 -504.58849 -198.43436 -515.81179 0 108900 -515.8121 -515.8121 0.1290916 5.3317836 1.3364767 -6.2809855 -515.8121 0 109000 -515.8121 -515.8121 0.31019127 0.50898022 1.4728194 -1.0512258 -515.8121 0 109100 -515.8121 -515.8121 0.070664108 -0.42502922 0.45310208 0.18391946 -515.8121 0 109200 -515.8121 -515.8121 -0.0078987534 -0.011668144 -0.0090149272 -0.003013189 -515.8121 0 109300 -515.8121 -515.8121 2.0888905e-05 1.9034961e-05 2.2127314e-05 2.1504439e-05 -515.8121 0 109400 -515.8121 -515.8121 -9.6012143e-09 -1.2072582e-08 -4.1065043e-08 2.4333983e-08 -515.8121 0 109450 -515.8121 -515.8121 3.2961262e-09 8.3082881e-09 -5.5643815e-09 7.144472e-09 -515.8121 0 Loop time of 1.13377 on 1 procs for 639 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 = -515.811785474 -515.812103214 -515.812103214 Force two-norm initial, final = 0.587815 1.50401e-11 Force max component initial, final = 0.39854 6.56008e-12 Final line search alpha, max atom move = 1 6.56008e-12 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99898 | 0.99898 | 0.99898 | 0.0 | 88.11 Neigh | 0.025708 | 0.025708 | 0.025708 | 0.0 | 2.27 Comm | 0.026758 | 0.026758 | 0.026758 | 0.0 | 2.36 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.07 Other | | 0.08145 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28037 ave 28037 max 28037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28037 Ave neighs/atom = 241.698 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 : 109450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109450 -515.8416 -515.8416 -34.706955 550.63452 -523.62915 -131.12624 -515.8416 0 109500 -515.8418 -515.8418 -7.0514486 -5.5591261 -5.2406884 -10.354531 -515.8418 0 109600 -515.8418 -515.8418 0.58088529 2.8403222 -0.71765972 -0.38000665 -515.8418 0 109700 -515.8418 -515.8418 0.15938871 -0.58204816 1.0106586 0.049555725 -515.8418 0 109800 -515.8418 -515.8418 0.29938755 -0.13126913 0.61546613 0.41396564 -515.8418 0 109900 -515.8418 -515.8418 -0.00074212716 -0.0029051409 -0.0035573157 0.0042360752 -515.8418 0 110000 -515.8418 -515.8418 -3.8892008e-05 -3.0535636e-05 -2.5779795e-05 -6.0360593e-05 -515.8418 0 110100 -515.8418 -515.8418 -6.0714542e-09 1.4890567e-08 1.106846e-07 -1.4378953e-07 -515.8418 0 110150 -515.8418 -515.8418 8.4608018e-09 9.1532054e-09 6.8669633e-09 9.3622367e-09 -515.8418 0 Loop time of 1.21983 on 1 procs for 700 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 = -515.841600281 -515.841801478 -515.841801478 Force two-norm initial, final = 0.610574 1.43098e-11 Force max component initial, final = 0.434883 7.39433e-12 Final line search alpha, max atom move = 1 7.39433e-12 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0845 | 1.0845 | 1.0845 | 0.0 | 88.90 Neigh | 0.016751 | 0.016751 | 0.016751 | 0.0 | 1.37 Comm | 0.029131 | 0.029131 | 0.029131 | 0.0 | 2.39 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 0.07 Other | | 0.08847 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28033 ave 28033 max 28033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28033 Ave neighs/atom = 241.664 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 : 110150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110150 -515.84622 -515.84622 4.0222419 551.01919 -517.96984 -20.982624 -515.84622 0 110200 -515.84634 -515.84634 -0.19517723 -0.42786269 -0.68073771 0.5230687 -515.84634 0 110300 -515.84634 -515.84634 -0.46457396 -0.38902811 -0.50935807 -0.49533569 -515.84634 0 110400 -515.84634 -515.84634 -0.0019538437 -0.024211272 -0.0093230063 0.027672748 -515.84634 0 110460 -515.84634 -515.84634 -0.00011783896 -8.8301672e-05 -0.00016104858 -0.00010416663 -515.84634 0 Loop time of 0.537524 on 1 procs for 310 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 = -515.846224174 -515.846343389 -515.846343389 Force two-norm initial, final = 0.597614 1.95969e-07 Force max component initial, final = 0.435172 1.27223e-07 Final line search alpha, max atom move = 1 1.27223e-07 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48564 | 0.48564 | 0.48564 | 0.0 | 90.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012213 | 0.012213 | 0.012213 | 0.0 | 2.27 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00034451 | 0.00034451 | 0.00034451 | 0.0 | 0.06 Other | | 0.03924 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28043 ave 28043 max 28043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28043 Ave neighs/atom = 241.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110460 -515.81781 -515.81781 45.669392 499.59192 -486.71456 124.13082 -515.81781 0 110500 -515.81799 -515.81799 5.3347856 -3.9935387 13.498424 6.4994715 -515.81799 0 110600 -515.818 -515.818 -0.35065027 -0.48691165 -0.34097954 -0.22405961 -515.818 0 110700 -515.818 -515.818 -0.03254771 0.06226984 -0.0573279 -0.10258507 -515.818 0 110800 -515.818 -515.818 -0.017870568 0.01300443 -0.087027935 0.020411802 -515.818 0 110900 -515.818 -515.818 -7.9928504e-06 6.7909929e-05 -6.8660311e-05 -2.3228169e-05 -515.818 0 110985 -515.818 -515.818 1.2734171e-07 -3.2817345e-07 6.2844567e-07 8.1752889e-08 -515.818 0 Loop time of 0.926288 on 1 procs for 525 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.817812175 -515.817999035 -515.817999035 Force two-norm initial, final = 0.561512 6.66398e-10 Force max component initial, final = 0.394557 4.96461e-10 Final line search alpha, max atom move = 1 4.96461e-10 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81635 | 0.81635 | 0.81635 | 0.0 | 88.13 Neigh | 0.019029 | 0.019029 | 0.019029 | 0.0 | 2.05 Comm | 0.022254 | 0.022254 | 0.022254 | 0.0 | 2.40 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.01 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.07 Other | | 0.06792 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28022 ave 28022 max 28022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28022 Ave neighs/atom = 241.569 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 : 110985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110985 -515.75088 -515.75088 87.944544 401.45735 -431.19924 293.57552 -515.75088 0 111000 -515.75133 -515.75133 18.051026 -93.210265 146.29482 1.0685225 -515.75133 0 111100 -515.7514 -515.7514 2.1049341 1.5681149 1.6565384 3.0901489 -515.7514 0 111200 -515.7514 -515.7514 1.1954738 0.53619012 1.2803089 1.7699224 -515.7514 0 111300 -515.7514 -515.7514 -0.22402023 -0.91775969 0.35326831 -0.1075693 -515.7514 0 111400 -515.7514 -515.7514 -0.00018430132 0.011957803 -0.0040665616 -0.0084441457 -515.7514 0 111432 -515.7514 -515.7514 -0.00043687537 -0.00071947644 -0.00016456572 -0.00042658395 -515.7514 0 Loop time of 0.781576 on 1 procs for 447 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.750877847 -515.751398747 -515.751398747 Force two-norm initial, final = 0.529826 1.21231e-06 Force max component initial, final = 0.340556 5.68185e-07 Final line search alpha, max atom move = 1 5.68185e-07 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67859 | 0.67859 | 0.67859 | 0.0 | 86.82 Neigh | 0.027906 | 0.027906 | 0.027906 | 0.0 | 3.57 Comm | 0.018941 | 0.018941 | 0.018941 | 0.0 | 2.42 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.07 Other | | 0.05548 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28019 ave 28019 max 28019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28019 Ave neighs/atom = 241.543 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 : 111432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111432 -515.64319 -515.64319 130.18585 269.93309 -355.10077 475.72522 -515.64319 0 111500 -515.64438 -515.64438 -8.5646529 -11.989374 -11.17678 -2.5278042 -515.64438 0 111600 -515.6444 -515.6444 -4.3869782 -6.8051477 -5.4758969 -0.87988992 -515.6444 0 111700 -515.6444 -515.6444 0.35508113 -1.5202482 2.356769 0.22872261 -515.6444 0 111800 -515.6444 -515.6444 0.041994124 0.21625533 -0.11084207 0.020569113 -515.6444 0 111900 -515.6444 -515.6444 0.0097824403 -0.01512759 0.023979613 0.020495298 -515.6444 0 112000 -515.6444 -515.6444 0.0024528127 -0.00023475465 0.0028546242 0.0047385687 -515.6444 0 112100 -515.6444 -515.6444 0.00066239478 0.00093989059 0.00086659775 0.00018069599 -515.6444 0 112200 -515.6444 -515.6444 -1.126502e-05 -1.16517e-05 -1.1121105e-05 -1.1022254e-05 -515.6444 0 112231 -515.6444 -515.6444 -1.6123468e-07 -3.861573e-07 -2.2169657e-07 1.2414982e-07 -515.6444 0 Loop time of 1.44183 on 1 procs for 799 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.64318808 -515.644398813 -515.644398813 Force two-norm initial, final = 0.539714 5.38818e-10 Force max component initial, final = 0.375752 3.05022e-10 Final line search alpha, max atom move = 1 3.05022e-10 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2691 | 1.2691 | 1.2691 | 0.0 | 88.02 Neigh | 0.033613 | 0.033613 | 0.033613 | 0.0 | 2.33 Comm | 0.03394 | 0.03394 | 0.03394 | 0.0 | 2.35 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.0010231 | 0.0010231 | 0.0010231 | 0.0 | 0.07 Other | | 0.104 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28015 ave 28015 max 28015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28015 Ave neighs/atom = 241.509 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 : 112231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112231 -515.49631 -515.49631 173.55412 124.82911 -264.14044 659.9737 -515.49631 0 112300 -515.49859 -515.49859 -1.3030369 -5.2541068 -3.6510795 4.9960755 -515.49859 0 112400 -515.49861 -515.49861 -0.23287332 0.44253168 0.72294621 -1.8640978 -515.49861 0 112500 -515.49861 -515.49861 0.0270369 0.046448979 0.024522428 0.010139294 -515.49861 0 112600 -515.49861 -515.49861 -0.014655422 -0.0079301039 -0.021487696 -0.014548467 -515.49861 0 112700 -515.49861 -515.49861 -1.913429e-05 -3.1048165e-05 -3.5891792e-05 9.5370873e-06 -515.49861 0 112764 -515.49861 -515.49861 -6.2039919e-07 -1.5945369e-06 -1.4837943e-06 1.2171336e-06 -515.49861 0 Loop time of 0.997434 on 1 procs for 533 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 = -515.496314843 -515.498610967 -515.498610967 Force two-norm initial, final = 0.611304 1.98905e-09 Force max component initial, final = 0.521347 1.25986e-09 Final line search alpha, max atom move = 1 1.25986e-09 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86078 | 0.86078 | 0.86078 | 0.0 | 86.30 Neigh | 0.039416 | 0.039416 | 0.039416 | 0.0 | 3.95 Comm | 0.025098 | 0.025098 | 0.025098 | 0.0 | 2.52 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.06 Other | | 0.07136 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28004 ave 28004 max 28004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28004 Ave neighs/atom = 241.414 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 : 112764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112764 -515.31576 -515.31576 221.15962 -10.125114 -165.40719 839.01117 -515.31576 0 112800 -515.31928 -515.31928 -14.833383 71.903895 -142.62617 26.222121 -515.31928 0 112900 -515.31952 -515.31952 -13.707041 -13.850162 -46.502264 19.231302 -515.31952 0 113000 -515.31952 -515.31952 2.203311 3.4813239 0.15280634 2.9758027 -515.31952 0 113100 -515.31953 -515.31953 -0.22165053 0.63080691 -0.87752079 -0.41823772 -515.31953 0 113200 -515.31953 -515.31953 0.198317 0.29563817 0.25306518 0.046247649 -515.31953 0 113300 -515.31953 -515.31953 0.00087560346 0.0021120601 0.00099439334 -0.00047964301 -515.31953 0 113400 -515.31953 -515.31953 3.8366732e-06 -5.1175687e-06 -2.9955593e-06 1.9623148e-05 -515.31953 0 113500 -515.31953 -515.31953 2.7578714e-08 4.6777079e-08 -1.0534669e-08 4.6493733e-08 -515.31953 0 113507 -515.31953 -515.31953 -1.7591104e-07 -2.8852991e-08 -1.195321e-07 -3.7934803e-07 -515.31953 0 Loop time of 1.36133 on 1 procs for 743 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 = -515.315762422 -515.319525163 -515.319525163 Force two-norm initial, final = 0.730104 3.17673e-10 Force max component initial, final = 0.6629 2.99689e-10 Final line search alpha, max atom move = 1 2.99689e-10 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1851 | 1.1851 | 1.1851 | 0.0 | 87.06 Neigh | 0.043642 | 0.043642 | 0.043642 | 0.0 | 3.21 Comm | 0.03302 | 0.03302 | 0.03302 | 0.0 | 2.43 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.0009048 | 0.0009048 | 0.0009048 | 0.0 | 0.07 Other | | 0.09845 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27992 ave 27992 max 27992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27992 Ave neighs/atom = 241.31 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 : 113507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113507 -515.1107 -515.1107 277.74696 -110.40618 -67.246958 1010.894 -515.1107 0 113600 -515.1162 -515.1162 -16.394261 -57.927926 -14.076686 22.821828 -515.1162 0 113700 -515.11626 -515.11626 3.2392412 12.316441 9.6568378 -12.255555 -515.11626 0 113800 -515.11626 -515.11626 -2.0824822 -0.19424887 -4.2424199 -1.8107779 -515.11626 0 113900 -515.11626 -515.11626 0.40599318 0.44873815 0.27962095 0.48962044 -515.11626 0 114000 -515.11626 -515.11626 -0.00043028631 0.0031294292 0.00017069794 -0.004590986 -515.11626 0 114100 -515.11626 -515.11626 -4.1246429e-05 -0.00027923695 -0.00014082867 0.00029632633 -515.11626 0 114200 -515.11626 -515.11626 -1.6420725e-06 -1.0128607e-06 -2.3289029e-06 -1.5844538e-06 -515.11626 0 114300 -515.11626 -515.11626 -3.8921521e-11 1.2542334e-09 3.4831635e-09 -4.8541615e-09 -515.11626 0 114305 -515.11626 -515.11626 -5.991313e-08 -7.3128985e-08 -5.2631057e-08 -5.3979348e-08 -515.11626 0 Loop time of 1.45351 on 1 procs for 798 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 = -515.11069623 -515.116258158 -515.116258158 Force two-norm initial, final = 0.86876 8.45057e-11 Force max component initial, final = 0.798911 5.78244e-11 Final line search alpha, max atom move = 1 5.78244e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2343 | 1.2343 | 1.2343 | 0.0 | 84.92 Neigh | 0.080133 | 0.080133 | 0.080133 | 0.0 | 5.51 Comm | 0.036222 | 0.036222 | 0.036222 | 0.0 | 2.49 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.02 Modify | 0.00098443 | 0.00098443 | 0.00098443 | 0.0 | 0.07 Other | | 0.1016 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27984 ave 27984 max 27984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27984 Ave neighs/atom = 241.241 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 : 114305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114305 -514.89336 -514.89336 344.68676 -157.21315 20.484953 1170.7885 -514.89336 0 114400 -514.90082 -514.90082 -118.23668 -137.09782 -59.072397 -158.53982 -514.90082 0 114500 -514.90093 -514.90093 6.5342032 7.9064295 10.420426 1.2757544 -514.90093 0 114600 -514.90093 -514.90093 -1.7395779 0.15296644 -8.4462517 3.0745517 -514.90093 0 114700 -514.90093 -514.90093 -0.46031667 0.48102617 -1.012283 -0.84969322 -514.90093 0 114800 -514.90093 -514.90093 -0.32087919 -0.77869012 -0.59380214 0.40985468 -514.90093 0 114900 -514.90093 -514.90093 -0.3675107 -0.4158268 -0.56691517 -0.11979014 -514.90093 0 115000 -514.90093 -514.90093 -0.059652455 -0.1544112 -0.081847768 0.057301601 -514.90093 0 115100 -514.90093 -514.90093 0.0033307664 0.00054504756 0.0052501316 0.0041971199 -514.90093 0 115148 -514.90093 -514.90093 0.0026126024 0.0026948593 0.0026050737 0.0025378741 -514.90093 0 Loop time of 1.54995 on 1 procs for 843 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 = -514.89335568 -514.900934294 -514.900934294 Force two-norm initial, final = 1.00248 3.90798e-06 Force max component initial, final = 0.925605 2.13196e-06 Final line search alpha, max atom move = 1 2.13196e-06 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3159 | 1.3159 | 1.3159 | 0.0 | 84.90 Neigh | 0.085494 | 0.085494 | 0.085494 | 0.0 | 5.52 Comm | 0.039013 | 0.039013 | 0.039013 | 0.0 | 2.52 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.0010116 | 0.0010116 | 0.0010116 | 0.0 | 0.07 Other | | 0.1083 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27976 ave 27976 max 27976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27976 Ave neighs/atom = 241.172 Neighbor list builds = 124 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115148 -514.67785 -514.67785 414.07603 -145.14461 90.378619 1296.9941 -514.67785 0 115200 -514.68682 -514.68682 -9.0199951 -6.4036029 2.740773 -23.397155 -514.68682 0 115300 -514.68735 -514.68735 3.644658 3.1232799 3.6445848 4.1661092 -514.68735 0 115400 -514.68736 -514.68736 0.07238673 1.0585216 -0.64402845 -0.19733295 -514.68736 0 115500 -514.68736 -514.68736 0.72734746 0.6211299 0.43665825 1.1242542 -514.68736 0 115600 -514.68736 -514.68736 -0.10679633 -0.24352103 -0.23584779 0.15897981 -514.68736 0 115700 -514.68736 -514.68736 -0.033172025 0.069248365 -0.03056684 -0.1381976 -514.68736 0 115800 -514.68736 -514.68736 0.0081314588 -0.027023299 0.023998293 0.027419382 -514.68736 0 115900 -514.68736 -514.68736 0.00040414959 0.017205914 -0.0032295508 -0.012763915 -514.68736 0 115997 -514.68736 -514.68736 -4.54155e-07 1.1285645e-06 2.1902886e-06 -4.6813181e-06 -514.68736 0 Loop time of 1.47087 on 1 procs for 849 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.677854806 -514.68736059 -514.68736059 Force two-norm initial, final = 1.10485 9.00096e-09 Force max component initial, final = 1.02587 3.70268e-09 Final line search alpha, max atom move = 1 3.70268e-09 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2844 | 1.2844 | 1.2844 | 0.0 | 87.32 Neigh | 0.044621 | 0.044621 | 0.044621 | 0.0 | 3.03 Comm | 0.036597 | 0.036597 | 0.036597 | 0.0 | 2.49 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.0012269 | 0.0012269 | 0.0012269 | 0.0 | 0.08 Other | | 0.1038 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27916 ave 27916 max 27916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27916 Ave neighs/atom = 240.655 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 : 115997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115997 -514.47802 -514.47802 471.2721 -84.076101 138.06883 1359.8236 -514.47802 0 116000 -514.47997 -514.47997 1083.1806 651.55536 -41.455086 2639.4415 -514.47997 0 116100 -514.48874 -514.48874 5.3790395 -10.441213 9.4857224 17.092609 -514.48874 0 116200 -514.48888 -514.48888 -2.2776789 -1.7478671 -3.6362469 -1.4489226 -514.48888 0 116300 -514.48888 -514.48888 0.10363204 -0.44287131 0.26510728 0.48866016 -514.48888 0 116383 -514.48888 -514.48888 0.0085833289 0.020789599 -0.025713021 0.030673409 -514.48888 0 Loop time of 0.710348 on 1 procs for 386 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.478024355 -514.488882178 -514.488882178 Force two-norm initial, final = 1.15238 4.59728e-05 Force max component initial, final = 1.07624 2.42777e-05 Final line search alpha, max atom move = 1 2.42777e-05 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58703 | 0.58703 | 0.58703 | 0.0 | 82.64 Neigh | 0.054785 | 0.054785 | 0.054785 | 0.0 | 7.71 Comm | 0.019423 | 0.019423 | 0.019423 | 0.0 | 2.73 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.07 Other | | 0.04854 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27892 ave 27892 max 27892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27892 Ave neighs/atom = 240.448 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 : 116383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116383 -514.30503 -514.30503 507.51824 11.822608 164.28338 1346.4487 -514.30503 0 116400 -514.31383 -514.31383 -535.45188 -897.77855 -143.94535 -564.63175 -514.31383 0 116500 -514.31623 -514.31623 1.7284475 25.898735 -20.029872 -0.68352033 -514.31623 0 116600 -514.31627 -514.31627 -4.9961083 10.027051 -5.9804383 -19.034937 -514.31627 0 116700 -514.31627 -514.31627 0.4557025 1.1563418 -0.88499369 1.0957594 -514.31627 0 116800 -514.31627 -514.31627 -0.16818369 -0.34953108 0.11124226 -0.26626226 -514.31627 0 116900 -514.31627 -514.31627 -0.013694795 -0.017606562 -0.015660481 -0.0078173428 -514.31627 0 116961 -514.31627 -514.31627 0.0034291551 -0.01764832 0.033163787 -0.0052280022 -514.31627 0 Loop time of 1.0671 on 1 procs for 578 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 = -514.305027553 -514.316272276 -514.316272276 Force two-norm initial, final = 1.13815 3.18963e-05 Force max component initial, final = 1.06647 2.62866e-05 Final line search alpha, max atom move = 1 2.62866e-05 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87247 | 0.87247 | 0.87247 | 0.0 | 81.76 Neigh | 0.093535 | 0.093535 | 0.093535 | 0.0 | 8.77 Comm | 0.028502 | 0.028502 | 0.028502 | 0.0 | 2.67 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.07 Other | | 0.07175 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27830 ave 27830 max 27830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27830 Ave neighs/atom = 239.914 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 : 116961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116961 -514.16592 -514.16592 519.44125 125.15205 173.7132 1259.4585 -514.16592 0 117000 -514.1753 -514.1753 -11.730947 605.18902 -738.47491 98.093047 -514.1753 0 117100 -514.17641 -514.17641 -4.5499471 1.7599271 3.9564248 -19.366193 -514.17641 0 117200 -514.17642 -514.17642 -2.4351542 -12.336897 -5.1243521 10.155786 -514.17642 0 117300 -514.17642 -514.17642 1.3085489 2.6033786 0.69469725 0.62757086 -514.17642 0 117400 -514.17642 -514.17642 -0.028497496 -0.041508988 0.093714648 -0.13769815 -514.17642 0 117500 -514.17642 -514.17642 -0.13151725 -0.28627928 -0.25902636 0.15075389 -514.17642 0 117600 -514.17642 -514.17642 -0.0049033343 -0.011467769 -0.029744214 0.026501979 -514.17642 0 117612 -514.17642 -514.17642 -0.0039681279 -0.0010344834 -0.015668869 0.0047989683 -514.17642 0 Loop time of 1.17432 on 1 procs for 651 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 = -514.165917366 -514.176419043 -514.176419043 Force two-norm initial, final = 1.06854 3.53781e-05 Force max component initial, final = 0.998449 1.24318e-05 Final line search alpha, max atom move = 1 1.24318e-05 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99094 | 0.99094 | 0.99094 | 0.0 | 84.38 Neigh | 0.07116 | 0.07116 | 0.07116 | 0.0 | 6.06 Comm | 0.029731 | 0.029731 | 0.029731 | 0.0 | 2.53 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.07 Other | | 0.08156 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27765 ave 27765 max 27765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27765 Ave neighs/atom = 239.353 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 : 117612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117612 -514.06301 -514.06301 497.64059 224.41444 165.40451 1103.1028 -514.06301 0 117700 -514.07145 -514.07145 -81.71168 -43.607111 -99.516852 -102.01108 -514.07145 0 117800 -514.07161 -514.07161 -2.7049301 -1.1625321 -2.3152354 -4.6370228 -514.07161 0 117900 -514.07162 -514.07162 -2.4266127 -1.1037235 -2.9369521 -3.2391627 -514.07162 0 118000 -514.07162 -514.07162 -0.40287174 -0.65657366 -2.5714563 2.0194147 -514.07162 0 118100 -514.07162 -514.07162 -0.24327734 1.0690093 -0.80492308 -0.99391828 -514.07162 0 118200 -514.07162 -514.07162 0.072299495 0.77729193 -0.28260165 -0.2777918 -514.07162 0 118300 -514.07162 -514.07162 0.20120691 0.056869283 0.41783289 0.12891854 -514.07162 0 118357 -514.07162 -514.07162 0.0079640233 0.010341448 -0.022207607 0.035758229 -514.07162 0 Loop time of 1.36307 on 1 procs for 745 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 = -514.063006036 -514.071621042 -514.071621042 Force two-norm initial, final = 0.948181 5.57666e-05 Force max component initial, final = 0.875325 2.83794e-05 Final line search alpha, max atom move = 1 2.83794e-05 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1549 | 1.1549 | 1.1549 | 0.0 | 84.73 Neigh | 0.07408 | 0.07408 | 0.07408 | 0.0 | 5.43 Comm | 0.034206 | 0.034206 | 0.034206 | 0.0 | 2.51 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00089765 | 0.00089765 | 0.00089765 | 0.0 | 0.07 Other | | 0.09884 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27737 ave 27737 max 27737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27737 Ave neighs/atom = 239.112 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 : 118357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118357 -513.99392 -513.99392 436.54703 280.36534 140.73869 888.53707 -513.99392 0 118400 -513.99919 -513.99919 162.06698 141.10365 267.93001 77.16726 -513.99919 0 118500 -513.99986 -513.99986 -1.3462101 10.809928 1.7805075 -16.629066 -513.99986 0 118600 -513.99987 -513.99987 0.9424813 4.3560916 -0.07308416 -1.4555635 -513.99987 0 118700 -513.99987 -513.99987 -0.077413256 0.27898692 -0.72837738 0.21715069 -513.99987 0 118800 -513.99987 -513.99987 0.0040847966 -0.0047074462 0.007161532 0.0098003039 -513.99987 0 118873 -513.99987 -513.99987 0.00013117483 0.00044368047 0.0002884807 -0.00033863668 -513.99987 0 Loop time of 0.951166 on 1 procs for 516 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 = -513.993922119 -513.999869975 -513.999869975 Force two-norm initial, final = 0.782075 1.29539e-06 Force max component initial, final = 0.705727 3.52652e-07 Final line search alpha, max atom move = 1 3.52652e-07 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7832 | 0.7832 | 0.7832 | 0.0 | 82.34 Neigh | 0.074657 | 0.074657 | 0.074657 | 0.0 | 7.85 Comm | 0.026866 | 0.026866 | 0.026866 | 0.0 | 2.82 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.06 Other | | 0.06573 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27713 ave 27713 max 27713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27713 Ave neighs/atom = 238.905 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 : 118873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118873 -513.95313 -513.95313 329.71833 260.25253 100.40387 628.49858 -513.95313 0 118900 -513.95555 -513.95555 -125.59653 -230.99825 -258.65386 112.86253 -513.95555 0 119000 -513.95625 -513.95625 3.9717451 4.5040531 2.9475389 4.4636433 -513.95625 0 119100 -513.95626 -513.95626 0.67033048 -4.0065233 2.0609061 3.9566087 -513.95626 0 119200 -513.95627 -513.95627 0.62075061 0.16674117 0.27027858 1.4252321 -513.95627 0 119300 -513.95627 -513.95627 -0.077190633 -0.31865936 -0.70896994 0.79605741 -513.95627 0 119400 -513.95627 -513.95627 -0.0059963639 -0.0047053176 -0.0094403305 -0.0038434434 -513.95627 0 119413 -513.95627 -513.95627 0.0070708967 0.0031655299 0.018872551 -0.00082539032 -513.95627 0 Loop time of 0.99874 on 1 procs for 540 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 = -513.953131801 -513.956265795 -513.956265795 Force two-norm initial, final = 0.568638 1.68209e-05 Force max component initial, final = 0.499606 1.50113e-05 Final line search alpha, max atom move = 1 1.50113e-05 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83297 | 0.83297 | 0.83297 | 0.0 | 83.40 Neigh | 0.069469 | 0.069469 | 0.069469 | 0.0 | 6.96 Comm | 0.026118 | 0.026118 | 0.026118 | 0.0 | 2.62 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.07 Other | | 0.06932 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27685 ave 27685 max 27685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27685 Ave neighs/atom = 238.664 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 : 119413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119413 -513.93441 -513.93441 184.23829 166.42968 49.141259 337.14393 -513.93441 0 119500 -513.93533 -513.93533 4.1179093 55.516065 -0.95900197 -42.203335 -513.93533 0 119600 -513.93537 -513.93537 -2.395817 -1.4400664 -3.2807496 -2.466635 -513.93537 0 119700 -513.93537 -513.93537 -1.0821984 -0.64557471 -1.137809 -1.4632115 -513.93537 0 119800 -513.93537 -513.93537 2.8512624 3.1045555 3.4426724 2.0065592 -513.93537 0 119900 -513.93537 -513.93537 0.020104952 -0.42464672 -0.46193589 0.94689747 -513.93537 0 120000 -513.93537 -513.93537 0.020631545 0.14791787 0.072905487 -0.15892872 -513.93537 0 120100 -513.93537 -513.93537 0.0072323555 0.0058851247 0.056183663 -0.040371721 -513.93537 0 120200 -513.93537 -513.93537 1.0373054e-05 -6.3271025e-05 0.00023015285 -0.00013576267 -513.93537 0 120300 -513.93537 -513.93537 3.8000168e-07 1.008151e-05 -1.8875254e-06 -7.0539795e-06 -513.93537 0 120400 -513.93537 -513.93537 8.4185353e-08 3.8341786e-08 9.2473669e-08 1.217406e-07 -513.93537 0 120497 -513.93537 -513.93537 2.5413217e-09 6.505773e-09 6.7672789e-10 4.4146418e-10 -513.93537 0 Loop time of 1.8901 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 = -513.934408783 -513.935371874 -513.935371874 Force two-norm initial, final = 0.313076 1.12577e-11 Force max component initial, final = 0.268171 5.1763e-12 Final line search alpha, max atom move = 1 5.1763e-12 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6468 | 1.6468 | 1.6468 | 0.0 | 87.13 Neigh | 0.057734 | 0.057734 | 0.057734 | 0.0 | 3.05 Comm | 0.046252 | 0.046252 | 0.046252 | 0.0 | 2.45 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.01 Modify | 0.0013375 | 0.0013375 | 0.0013375 | 0.0 | 0.07 Other | | 0.1378 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27679 ave 27679 max 27679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27679 Ave neighs/atom = 238.612 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 : 120497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120497 -513.93353 -513.93353 17.734922 28.152881 -7.2248758 32.27676 -513.93353 0 120500 -513.93353 -513.93353 66.270855 14.177902 18.373469 166.26119 -513.93353 0 120600 -513.93359 -513.93359 -0.71645739 -1.3488285 -3.0585368 2.2579932 -513.93359 0 120700 -513.93359 -513.93359 0.79423326 0.59058275 1.3795463 0.41257071 -513.93359 0 120800 -513.93359 -513.93359 -0.22850472 -0.80380796 -0.28764443 0.40593824 -513.93359 0 120900 -513.93359 -513.93359 -0.10761373 -0.10017567 -0.14507063 -0.077594892 -513.93359 0 121000 -513.93359 -513.93359 0.00017779029 0.0012227383 -0.00036532019 -0.00032404725 -513.93359 0 121100 -513.93359 -513.93359 1.2706408e-05 1.4923459e-05 1.2123893e-05 1.1071874e-05 -513.93359 0 121169 -513.93359 -513.93359 -2.9463715e-07 -3.2108035e-07 -2.390531e-07 -3.23778e-07 -513.93359 0 Loop time of 1.14843 on 1 procs for 672 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.933527315 -513.933590467 -513.933590467 Force two-norm initial, final = 0.040656 6.05595e-10 Force max component initial, final = 0.0256826 2.57632e-10 Final line search alpha, max atom move = 1 2.57632e-10 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0208 | 1.0208 | 1.0208 | 0.0 | 88.89 Neigh | 0.015141 | 0.015141 | 0.015141 | 0.0 | 1.32 Comm | 0.02728 | 0.02728 | 0.02728 | 0.0 | 2.38 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.01 Modify | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.07 Other | | 0.08423 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27661 ave 27661 max 27661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27661 Ave neighs/atom = 238.457 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 : 121169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121169 -513.94987 -513.94987 -151.24187 -118.03753 -63.994459 -271.69362 -513.94987 0 121200 -513.95038 -513.95038 8.7613302 7.8877699 11.280043 7.1161779 -513.95038 0 121300 -513.95052 -513.95052 -10.186225 -30.073176 -11.942465 11.456965 -513.95052 0 121400 -513.95053 -513.95053 0.79277298 0.89576398 1.9259653 -0.44341034 -513.95053 0 121500 -513.95053 -513.95053 0.37260141 1.3362088 0.26636937 -0.48477396 -513.95053 0 121600 -513.95053 -513.95053 0.13827785 0.66122996 -0.08437683 -0.16201957 -513.95053 0 121700 -513.95053 -513.95053 0.36234068 0.70804611 0.27660408 0.10237186 -513.95053 0 121800 -513.95053 -513.95053 -0.095518445 0.055919069 -0.88957642 0.54710202 -513.95053 0 121900 -513.95053 -513.95053 -0.38048919 -0.335337 -0.45770255 -0.34842801 -513.95053 0 122000 -513.95053 -513.95053 -0.00061679239 5.1653093e-05 0.0029951646 -0.0048971949 -513.95053 0 122100 -513.95053 -513.95053 -0.00013490981 0.00024256833 -0.00040790363 -0.00023939412 -513.95053 0 122200 -513.95053 -513.95053 -3.541548e-06 -1.6243461e-06 -4.946404e-06 -4.0538938e-06 -513.95053 0 122300 -513.95053 -513.95053 1.7868819e-08 2.1856663e-08 4.7811254e-09 2.6968669e-08 -513.95053 0 122301 -513.95053 -513.95053 -1.6490181e-07 -1.3824376e-07 -1.684167e-07 -1.8804496e-07 -513.95053 0 Loop time of 1.9481 on 1 procs for 1132 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 = -513.949869239 -513.950530343 -513.950530343 Force two-norm initial, final = 0.250567 2.40714e-10 Force max component initial, final = 0.216194 1.49624e-10 Final line search alpha, max atom move = 1 1.49624e-10 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7234 | 1.7234 | 1.7234 | 0.0 | 88.46 Neigh | 0.033949 | 0.033949 | 0.033949 | 0.0 | 1.74 Comm | 0.046102 | 0.046102 | 0.046102 | 0.0 | 2.37 Output | 0.00039554 | 0.00039554 | 0.00039554 | 0.0 | 0.02 Modify | 0.0013032 | 0.0013032 | 0.0013032 | 0.0 | 0.07 Other | | 0.143 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27679 ave 27679 max 27679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27679 Ave neighs/atom = 238.612 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 : 122301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122301 -513.98653 -513.98653 -305.44337 -235.34567 -117.39408 -563.59035 -513.98653 0 122400 -513.98907 -513.98907 46.209447 46.67152 14.937907 77.018913 -513.98907 0 122500 -513.98915 -513.98915 -2.1457551 6.9896087 10.187949 -23.614823 -513.98915 0 122600 -513.98916 -513.98916 2.0460966 3.9473205 3.0224452 -0.83147578 -513.98916 0 122700 -513.98916 -513.98916 0.25157243 0.3757193 0.38596843 -0.0069704407 -513.98916 0 122800 -513.98916 -513.98916 0.099320387 0.092341095 0.13459418 0.071025884 -513.98916 0 122900 -513.98916 -513.98916 -0.013227611 -0.0096944106 0.0011635426 -0.031151966 -513.98916 0 123000 -513.98916 -513.98916 -0.013417315 -0.021198217 -0.0085812556 -0.010472472 -513.98916 0 123100 -513.98916 -513.98916 -3.4400002e-05 -0.00021070815 -0.00023101428 0.00033852242 -513.98916 0 123160 -513.98916 -513.98916 -2.9327649e-08 4.182492e-06 -3.9523328e-06 -3.1814211e-07 -513.98916 0 Loop time of 1.52715 on 1 procs for 859 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 = -513.986534464 -513.989159218 -513.989159218 Force two-norm initial, final = 0.513429 5.25344e-09 Force max component initial, final = 0.448335 3.32551e-09 Final line search alpha, max atom move = 1 3.32551e-09 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2969 | 1.2969 | 1.2969 | 0.0 | 84.92 Neigh | 0.081054 | 0.081054 | 0.081054 | 0.0 | 5.31 Comm | 0.039677 | 0.039677 | 0.039677 | 0.0 | 2.60 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.0010469 | 0.0010469 | 0.0010469 | 0.0 | 0.07 Other | | 0.1083 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27691 ave 27691 max 27691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27691 Ave neighs/atom = 238.716 Neighbor list builds = 121 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 : 123160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123160 -514.0493 -514.0493 -429.1839 -292.5777 -163.09552 -831.87846 -514.0493 0 123200 -514.05394 -514.05394 144.96323 267.24097 148.49976 19.148952 -514.05394 0 123300 -514.05475 -514.05475 -2.7114733 -15.064754 5.6558859 1.2744478 -514.05475 0 123400 -514.05476 -514.05476 1.796856 3.3804126 -2.0946806 4.1048359 -514.05476 0 123500 -514.05476 -514.05476 0.3247157 1.1223364 -0.79126075 0.64307143 -514.05476 0 123600 -514.05476 -514.05476 -0.0010845196 0.026154765 -0.0049670921 -0.024441231 -514.05476 0 123700 -514.05476 -514.05476 -3.9736478e-06 0.00017680893 9.3475093e-06 -0.00019807738 -514.05476 0 123800 -514.05476 -514.05476 2.0417524e-06 -1.7325839e-06 9.4304448e-06 -1.5726036e-06 -514.05476 0 123900 -514.05476 -514.05476 4.7943013e-08 2.3288122e-08 9.7552623e-08 2.2988293e-08 -514.05476 0 123942 -514.05476 -514.05476 -1.3557084e-08 -5.0288703e-09 -2.5285642e-08 -1.0356739e-08 -514.05476 0 Loop time of 1.3994 on 1 procs for 782 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 = -514.049297239 -514.054762177 -514.054762177 Force two-norm initial, final = 0.741758 2.3147e-11 Force max component initial, final = 0.661374 2.0088e-11 Final line search alpha, max atom move = 1 2.0088e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1918 | 1.1918 | 1.1918 | 0.0 | 85.16 Neigh | 0.070489 | 0.070489 | 0.070489 | 0.0 | 5.04 Comm | 0.03511 | 0.03511 | 0.03511 | 0.0 | 2.51 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00089169 | 0.00089169 | 0.00089169 | 0.0 | 0.06 Other | | 0.1009 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27729 ave 27729 max 27729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27729 Ave neighs/atom = 239.043 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 : 123942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123942 -514.14445 -514.14445 -518.94736 -284.11317 -195.58137 -1077.1475 -514.14445 0 124000 -514.15234 -514.15234 -164.82595 -289.06512 -293.47191 88.059176 -514.15234 0 124100 -514.15299 -514.15299 -18.681048 -17.270131 -11.433742 -27.33927 -514.15299 0 124200 -514.15301 -514.15301 3.0404581 4.7457439 1.2400965 3.135534 -514.15301 0 124300 -514.15302 -514.15302 -6.0851328 -0.22997749 -1.6358952 -16.389526 -514.15302 0 124383 -514.15302 -514.15302 0.012460741 0.17083585 -0.12079837 -0.012655262 -514.15302 0 Loop time of 0.862815 on 1 procs for 441 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 = -514.144448175 -514.153016888 -514.153016888 Force two-norm initial, final = 0.937615 0.000178079 Force max component initial, final = 0.85568 0.000135592 Final line search alpha, max atom move = 1 0.000135592 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67839 | 0.67839 | 0.67839 | 0.0 | 78.62 Neigh | 0.1038 | 0.1038 | 0.1038 | 0.0 | 12.03 Comm | 0.024052 | 0.024052 | 0.024052 | 0.0 | 2.79 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.06 Other | | 0.05592 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27776 ave 27776 max 27776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27776 Ave neighs/atom = 239.448 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 : 124383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124383 -514.27662 -514.27662 -579.99434 -226.97194 -211.34044 -1301.6706 -514.27662 0 124400 -514.28519 -514.28519 -621.97425 -465.6837 -968.08291 -432.15614 -514.28519 0 124500 -514.2879 -514.2879 -13.360684 10.899469 -19.741709 -31.239812 -514.2879 0 124600 -514.28796 -514.28796 3.6490236 0.099703328 2.4308302 8.4165374 -514.28796 0 124700 -514.28796 -514.28796 2.7319256 4.3132222 -5.3017506 9.1843051 -514.28796 0 124800 -514.28796 -514.28796 0.12477952 0.15047922 -0.52690503 0.75076437 -514.28796 0 124900 -514.28796 -514.28796 0.032106281 -0.046419533 0.05584102 0.086897357 -514.28796 0 125000 -514.28796 -514.28796 0.0076445743 0.034903557 -0.0080291561 -0.003940678 -514.28796 0 125100 -514.28796 -514.28796 -0.0061820584 0.0072838295 -0.00092622303 -0.024903782 -514.28796 0 125200 -514.28796 -514.28796 -1.7605155e-06 3.8620067e-06 -4.6198035e-06 -4.5237498e-06 -514.28796 0 125300 -514.28796 -514.28796 3.707308e-08 -4.9969457e-08 9.8865923e-08 6.2322774e-08 -514.28796 0 125330 -514.28796 -514.28796 -1.85332e-08 -7.5775125e-09 -4.6029205e-08 -1.9928834e-09 -514.28796 0 Loop time of 1.69844 on 1 procs for 947 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 = -514.276618731 -514.287959051 -514.287959051 Force two-norm initial, final = 1.11057 4.13763e-11 Force max component initial, final = 1.03305 3.64981e-11 Final line search alpha, max atom move = 1 3.64981e-11 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4523 | 1.4523 | 1.4523 | 0.0 | 85.51 Neigh | 0.080134 | 0.080134 | 0.080134 | 0.0 | 4.72 Comm | 0.04312 | 0.04312 | 0.04312 | 0.0 | 2.54 Output | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.02 Modify | 0.0011592 | 0.0011592 | 0.0011592 | 0.0 | 0.07 Other | | 0.1214 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27820 ave 27820 max 27820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27820 Ave neighs/atom = 239.828 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 : 125330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125330 -514.44699 -514.44699 -608.15433 -137.78161 -207.80853 -1478.8729 -514.44699 0 125400 -514.45935 -514.45935 -398.61049 -246.39012 -417.82362 -531.61774 -514.45935 0 125500 -514.46 -514.46 -3.5796509 -2.832565 -6.3885046 -1.5178833 -514.46 0 125600 -514.46002 -514.46002 -2.256132 -7.5904739 1.3507445 -0.52866671 -514.46002 0 125700 -514.46002 -514.46002 -2.1686403 -6.7078934 1.3712997 -1.1693272 -514.46002 0 125800 -514.46002 -514.46002 1.0052381 -0.04735403 1.2189799 1.8440885 -514.46002 0 125900 -514.46002 -514.46002 0.62297166 1.2035652 0.56416361 0.1011862 -514.46002 0 126000 -514.46002 -514.46002 0.37810469 0.58404752 0.26046098 0.28980556 -514.46002 0 126100 -514.46002 -514.46002 -0.0096825919 -0.054828601 -0.034161625 0.059942451 -514.46002 0 126200 -514.46002 -514.46002 0.00040173956 0.0003644764 0.00047169653 0.00036904577 -514.46002 0 126266 -514.46002 -514.46002 0.00031451356 0.0003448935 0.00036948365 0.00022916354 -514.46002 0 Loop time of 1.65766 on 1 procs for 936 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.446993068 -514.46002015 -514.46002015 Force two-norm initial, final = 1.24526 4.47711e-07 Force max component initial, final = 1.1725 2.92694e-07 Final line search alpha, max atom move = 1 2.92694e-07 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3943 | 1.3943 | 1.3943 | 0.0 | 84.11 Neigh | 0.10347 | 0.10347 | 0.10347 | 0.0 | 6.24 Comm | 0.042393 | 0.042393 | 0.042393 | 0.0 | 2.56 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.01 Modify | 0.0011497 | 0.0011497 | 0.0011497 | 0.0 | 0.07 Other | | 0.1161 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27877 ave 27877 max 27877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27877 Ave neighs/atom = 240.319 Neighbor list builds = 160 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 : 126266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126266 -514.6513 -514.6513 -600.04082 -37.269607 -184.26244 -1578.5904 -514.6513 0 126300 -514.66328 -514.66328 23.652756 29.312243 37.120723 4.5253006 -514.66328 0 126400 -514.66446 -514.66446 4.5440558 9.303578 1.2525691 3.0760202 -514.66446 0 126500 -514.66447 -514.66447 4.6650436 7.6258525 0.92618628 5.4430921 -514.66447 0 126600 -514.66447 -514.66447 1.5384192 0.56416329 1.1085824 2.942512 -514.66447 0 126700 -514.66447 -514.66447 -2.244338 -0.28849231 -5.8041443 -0.64037751 -514.66447 0 126791 -514.66447 -514.66447 0.06218452 0.0092193497 0.10274332 0.074590893 -514.66447 0 Loop time of 0.998151 on 1 procs for 525 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 = -514.651298145 -514.66447137 -514.66447137 Force two-norm initial, final = 1.32038 0.000103528 Force max component initial, final = 1.25033 8.13197e-05 Final line search alpha, max atom move = 1 8.13197e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83949 | 0.83949 | 0.83949 | 0.0 | 84.10 Neigh | 0.059782 | 0.059782 | 0.059782 | 0.0 | 5.99 Comm | 0.026066 | 0.026066 | 0.026066 | 0.0 | 2.61 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.01 Modify | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.07 Other | | 0.07199 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27898 ave 27898 max 27898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27898 Ave neighs/atom = 240.5 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 : 126791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126791 -514.87954 -514.87954 -557.31666 50.696641 -138.38138 -1584.2652 -514.87954 0 126800 -514.88754 -514.88754 902.53847 954.26591 957.7747 795.57479 -514.88754 0 126900 -514.8914 -514.8914 -80.684978 -122.55203 -61.199572 -58.303335 -514.8914 0 127000 -514.89143 -514.89143 1.2754165 1.5804254 0.28341009 1.9624141 -514.89143 0 127100 -514.89143 -514.89143 1.5308758 1.9914369 0.59747509 2.0037155 -514.89143 0 127200 -514.89143 -514.89143 -4.0243254 -4.6214086 4.6052276 -12.056795 -514.89143 0 127300 -514.89143 -514.89143 0.25015874 0.41909675 0.053739789 0.2776397 -514.89143 0 127400 -514.89143 -514.89143 0.016281046 0.0089084515 0.04524377 -0.0053090838 -514.89143 0 127500 -514.89143 -514.89143 0.00079645325 0.019407914 -0.02221936 0.0052008064 -514.89143 0 127600 -514.89143 -514.89143 2.5588347e-07 1.0578125e-06 4.6286035e-08 -3.3644808e-07 -514.89143 0 127673 -514.89143 -514.89143 -1.9831019e-07 -2.3903151e-07 -1.4901777e-07 -2.0688129e-07 -514.89143 0 Loop time of 1.56542 on 1 procs for 882 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 = -514.879535716 -514.89143335 -514.89143335 Force two-norm initial, final = 1.32226 2.77384e-10 Force max component initial, final = 1.25373 1.88992e-10 Final line search alpha, max atom move = 1 1.88992e-10 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3526 | 1.3526 | 1.3526 | 0.0 | 86.40 Neigh | 0.056208 | 0.056208 | 0.056208 | 0.0 | 3.59 Comm | 0.039458 | 0.039458 | 0.039458 | 0.0 | 2.52 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.0010798 | 0.0010798 | 0.0010798 | 0.0 | 0.07 Other | | 0.1159 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27948 ave 27948 max 27948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27948 Ave neighs/atom = 240.931 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 : 127673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127673 -515.1175 -515.1175 -485.81055 107.14954 -68.008405 -1496.5728 -515.1175 0 127700 -515.12585 -515.12585 -100.74157 -215.88281 110.44139 -196.78327 -515.12585 0 127800 -515.12716 -515.12716 -24.548093 -14.348586 -42.349793 -16.945901 -515.12716 0 127900 -515.1272 -515.1272 -10.028286 -12.207334 -13.510671 -4.3668527 -515.1272 0 128000 -515.1272 -515.1272 0.027370343 1.8930382 -0.89235388 -0.91857327 -515.1272 0 128100 -515.1272 -515.1272 -0.8515353 -1.3123189 -0.39296878 -0.84931823 -515.1272 0 128136 -515.1272 -515.1272 -0.023885623 -0.0134526 -0.051761795 -0.0064424735 -515.1272 0 Loop time of 0.868625 on 1 procs for 463 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 = -515.117501792 -515.127198785 -515.127198785 Force two-norm initial, final = 1.24948 4.90475e-05 Force max component initial, final = 1.18348 4.09148e-05 Final line search alpha, max atom move = 1 4.09148e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70175 | 0.70175 | 0.70175 | 0.0 | 80.79 Neigh | 0.082151 | 0.082151 | 0.082151 | 0.0 | 9.46 Comm | 0.023592 | 0.023592 | 0.023592 | 0.0 | 2.72 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.07 Other | | 0.06044 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27956 ave 27956 max 27956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27956 Ave neighs/atom = 241 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 : 128136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128136 -515.34929 -515.34929 -397.36786 115.65018 24.164675 -1331.9184 -515.34929 0 128200 -515.35631 -515.35631 10.899037 13.200902 37.968 -18.47179 -515.35631 0 128300 -515.35645 -515.35645 8.0079575 13.887946 3.0356618 7.1002644 -515.35645 0 128400 -515.35646 -515.35646 -0.5127618 -2.4712211 -1.4382316 2.3711673 -515.35646 0 128500 -515.35646 -515.35646 0.12450298 0.056364654 0.6990714 -0.38192712 -515.35646 0 128600 -515.35646 -515.35646 0.49066487 0.74292749 0.35739245 0.37167467 -515.35646 0 128700 -515.35646 -515.35646 0.29308635 0.41768641 0.1712203 0.29035235 -515.35646 0 128800 -515.35646 -515.35646 0.062082767 0.090250708 0.22310727 -0.12710967 -515.35646 0 128900 -515.35646 -515.35646 0.0091467418 0.012422207 0.0066850071 0.008333011 -515.35646 0 129000 -515.35646 -515.35646 0.0019169874 0.0022091812 0.0019650199 0.0015767612 -515.35646 0 129010 -515.35646 -515.35646 0.00054620296 0.00033809068 0.00033899575 0.00096152244 -515.35646 0 Loop time of 1.50565 on 1 procs for 874 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 = -515.349285032 -515.356458464 -515.356458464 Force two-norm initial, final = 1.11417 8.51625e-07 Force max component initial, final = 1.0527 7.60067e-07 Final line search alpha, max atom move = 1 7.60067e-07 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2881 | 1.2881 | 1.2881 | 0.0 | 85.55 Neigh | 0.070538 | 0.070538 | 0.070538 | 0.0 | 4.68 Comm | 0.038048 | 0.038048 | 0.038048 | 0.0 | 2.53 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.01 Modify | 0.0010402 | 0.0010402 | 0.0010402 | 0.0 | 0.07 Other | | 0.1077 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27956 ave 27956 max 27956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27956 Ave neighs/atom = 241 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 : 129010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129010 -515.55987 -515.55987 -306.7579 69.083331 129.56791 -1118.9249 -515.55987 0 129100 -515.56468 -515.56468 2.3558352 8.4062036 0.95536857 -2.2940665 -515.56468 0 129200 -515.56469 -515.56469 0.56131948 -0.48507311 -0.12459602 2.2936276 -515.56469 0 129300 -515.56469 -515.56469 0.053295125 0.055908196 0.063485844 0.040491335 -515.56469 0 129400 -515.56469 -515.56469 9.1145344e-05 -0.0012817614 0.0013655678 0.00018962956 -515.56469 0 129500 -515.56469 -515.56469 -2.8520634e-08 3.4979905e-08 -1.7677085e-07 5.622904e-08 -515.56469 0 129530 -515.56469 -515.56469 -4.9322635e-08 -3.0229713e-08 -4.2026267e-08 -7.5711924e-08 -515.56469 0 Loop time of 0.910192 on 1 procs for 520 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.559869453 -515.564694207 -515.564694207 Force two-norm initial, final = 0.941721 8.07047e-11 Force max component initial, final = 0.884012 5.98265e-11 Final line search alpha, max atom move = 1 5.98265e-11 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77935 | 0.77935 | 0.77935 | 0.0 | 85.62 Neigh | 0.041564 | 0.041564 | 0.041564 | 0.0 | 4.57 Comm | 0.023029 | 0.023029 | 0.023029 | 0.0 | 2.53 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.07 Other | | 0.06548 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27922 ave 27922 max 27922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27922 Ave neighs/atom = 240.707 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 : 129530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129530 -515.73714 -515.73714 -225.09913 -27.943253 236.53132 -883.88546 -515.73714 0 129600 -515.74003 -515.74003 -2.1952499 3.1702241 -15.210774 5.4548007 -515.74003 0 129700 -515.74006 -515.74006 1.2230197 4.120755 0.86531061 -1.3170065 -515.74006 0 129800 -515.74006 -515.74006 0.73663765 0.32745416 1.5437281 0.33873068 -515.74006 0 129900 -515.74006 -515.74006 -0.097871945 -0.057139789 0.11427819 -0.35075424 -515.74006 0 130000 -515.74006 -515.74006 -0.074300099 -0.1926778 0.0031066912 -0.033329185 -515.74006 0 130100 -515.74006 -515.74006 -0.23726873 -0.27057996 -0.19230752 -0.24891872 -515.74006 0 130200 -515.74006 -515.74006 -0.044458672 -0.011577005 -0.054063223 -0.067735786 -515.74006 0 130300 -515.74006 -515.74006 0.019095468 0.015922404 0.0096201305 0.031743869 -515.74006 0 130400 -515.74006 -515.74006 0.0010497937 0.0013215788 0.00079245433 0.0010353481 -515.74006 0 130500 -515.74006 -515.74006 2.5788098e-07 -3.0162443e-06 3.3426519e-06 4.4723533e-07 -515.74006 0 130550 -515.74006 -515.74006 3.3373683e-07 4.6396571e-07 1.2330221e-07 4.1394257e-07 -515.74006 0 Loop time of 1.74734 on 1 procs for 1020 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 = -515.737140809 -515.740059206 -515.740059206 Force two-norm initial, final = 0.763245 5.73436e-10 Force max component initial, final = 0.698133 3.66373e-10 Final line search alpha, max atom move = 1 3.66373e-10 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5415 | 1.5415 | 1.5415 | 0.0 | 88.22 Neigh | 0.032038 | 0.032038 | 0.032038 | 0.0 | 1.83 Comm | 0.042443 | 0.042443 | 0.042443 | 0.0 | 2.43 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.01 Modify | 0.0012398 | 0.0012398 | 0.0012398 | 0.0 | 0.07 Other | | 0.1298 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27896 ave 27896 max 27896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27896 Ave neighs/atom = 240.483 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 : 130550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130550 -515.87292 -515.87292 -155.3555 -159.11427 336.37112 -643.32335 -515.87292 0 130600 -515.87442 -515.87442 -0.021057927 -5.5792122 7.5653573 -2.0493189 -515.87442 0 130700 -515.87446 -515.87446 -0.8689034 2.6815577 -1.7600164 -3.5282515 -515.87446 0 130800 -515.87446 -515.87446 -0.46665786 -3.7627537 1.1319252 1.2308549 -515.87446 0 130900 -515.87446 -515.87446 -0.28639398 -0.30970788 0.29380318 -0.84327724 -515.87446 0 130998 -515.87446 -515.87446 -0.012697105 -0.092526489 0.12472663 -0.070291451 -515.87446 0 Loop time of 0.775904 on 1 procs for 448 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 = -515.872924544 -515.874461761 -515.874461761 Force two-norm initial, final = 0.614345 0.000135956 Force max component initial, final = 0.508038 9.84723e-05 Final line search alpha, max atom move = 1 9.84723e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67307 | 0.67307 | 0.67307 | 0.0 | 86.75 Neigh | 0.026695 | 0.026695 | 0.026695 | 0.0 | 3.44 Comm | 0.019336 | 0.019336 | 0.019336 | 0.0 | 2.49 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.07 Other | | 0.05616 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27885 ave 27885 max 27885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27885 Ave neighs/atom = 240.388 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 : 130998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130998 -515.96338 -515.96338 -98.07032 -302.58844 421.27763 -412.90015 -515.96338 0 131000 -515.96347 -515.96347 -65.349124 -68.70188 -111.51395 -15.831544 -515.96347 0 131100 -515.96404 -515.96404 7.5585632 8.5229598 4.7250031 9.4277269 -515.96404 0 131200 -515.96405 -515.96405 -0.44547073 -0.22439881 -1.5504777 0.43846434 -515.96405 0 131300 -515.96405 -515.96405 -0.23370233 0.36048522 -0.1201951 -0.94139713 -515.96405 0 131400 -515.96405 -515.96405 -0.0019398343 -0.001333464 0.0028320786 -0.0073181176 -515.96405 0 131429 -515.96405 -515.96405 -8.5339076e-06 0.00018999083 -0.00032939174 0.00011379919 -515.96405 0 Loop time of 0.784753 on 1 procs for 431 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 = -515.963378118 -515.964049791 -515.964049791 Force two-norm initial, final = 0.536827 4.42015e-07 Force max component initial, final = 0.332652 2.60027e-07 Final line search alpha, max atom move = 1 2.60027e-07 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65798 | 0.65798 | 0.65798 | 0.0 | 83.85 Neigh | 0.050269 | 0.050269 | 0.050269 | 0.0 | 6.41 Comm | 0.019815 | 0.019815 | 0.019815 | 0.0 | 2.52 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.07 Other | | 0.056 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27877 ave 27877 max 27877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27877 Ave neighs/atom = 240.319 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 : 131429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131429 -516.00893 -516.00893 -51.489362 -434.942 484.68764 -204.21373 -516.00893 0 131500 -516.00917 -516.00917 -4.6833226 -3.2430001 -1.980834 -8.8261337 -516.00917 0 131600 -516.00917 -516.00917 -1.9844728 -1.9956274 -1.2659117 -2.6918794 -516.00917 0 131700 -516.00917 -516.00917 -1.788465 -2.5534106 -1.1801489 -1.6318355 -516.00917 0 131800 -516.00917 -516.00917 -0.082171542 -0.31314051 0.3174767 -0.25085081 -516.00917 0 131900 -516.00917 -516.00917 -0.00078162732 -0.0026949034 -0.0031961414 0.0035461629 -516.00917 0 131932 -516.00917 -516.00917 -0.00088674664 -0.0011290834 0.0050908509 -0.0066220074 -516.00917 0 Loop time of 0.850705 on 1 procs for 503 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 = -516.008929726 -516.00916907 -516.00916907 Force two-norm initial, final = 0.542276 9.80418e-06 Force max component initial, final = 0.382699 5.2288e-06 Final line search alpha, max atom move = 1 5.2288e-06 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75205 | 0.75205 | 0.75205 | 0.0 | 88.40 Neigh | 0.015685 | 0.015685 | 0.015685 | 0.0 | 1.84 Comm | 0.020006 | 0.020006 | 0.020006 | 0.0 | 2.35 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.07 Other | | 0.06222 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27891 ave 27891 max 27891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27891 Ave neighs/atom = 240.44 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 : 131932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131932 -516.01374 -516.01374 -11.974229 -535.78397 523.5711 -23.709812 -516.01374 0 132000 -516.01386 -516.01386 1.0177579 2.6635811 0.11758121 0.27211149 -516.01386 0 132100 -516.01386 -516.01386 -0.29874104 -0.39182639 -0.21396652 -0.2904302 -516.01386 0 132200 -516.01386 -516.01386 -0.023913553 -0.027828512 -0.018083839 -0.025828306 -516.01386 0 132300 -516.01386 -516.01386 0.00069566356 0.0025239346 -0.0012111905 0.00077424661 -516.01386 0 132319 -516.01386 -516.01386 -0.00021360377 -0.00020965098 5.3337382e-05 -0.0004844977 -516.01386 0 Loop time of 0.635374 on 1 procs for 387 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 = -516.013736177 -516.013855589 -516.013855589 Force two-norm initial, final = 0.591954 9.52966e-07 Force max component initial, final = 0.423031 3.82537e-07 Final line search alpha, max atom move = 1 3.82537e-07 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5678 | 0.5678 | 0.5678 | 0.0 | 89.36 Neigh | 0.0048432 | 0.0048432 | 0.0048432 | 0.0 | 0.76 Comm | 0.014889 | 0.014889 | 0.014889 | 0.0 | 2.34 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.07 Other | | 0.04734 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27899 ave 27899 max 27899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27899 Ave neighs/atom = 240.509 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 : 132319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132319 -515.97337 -515.97337 43.241516 13.428945 -63.659377 179.95498 -515.97337 0 132400 -515.97349 -515.97349 -2.7822486 1.435132 -3.1815655 -6.6003123 -515.97349 0 132500 -515.97349 -515.97349 -0.82673849 -2.0102323 -2.273156 1.8031728 -515.97349 0 132600 -515.97349 -515.97349 -0.13152686 -0.19657626 -0.36487427 0.16686995 -515.97349 0 132700 -515.97349 -515.97349 1.6477709 1.1965527 2.0484258 1.6983341 -515.97349 0 132800 -515.97349 -515.97349 -0.0020482564 -0.034784499 0.023657841 0.0049818891 -515.97349 0 132900 -515.97349 -515.97349 0.00019162711 0.00051914373 0.00038475746 -0.00032901986 -515.97349 0 133000 -515.97349 -515.97349 -1.6630948e-05 -1.1726385e-05 -2.3697556e-05 -1.4468905e-05 -515.97349 0 133100 -515.97349 -515.97349 1.1726717e-07 -1.5031142e-08 6.8245549e-08 2.985871e-07 -515.97349 0 133134 -515.97349 -515.97349 4.2581636e-08 4.291285e-08 4.9444463e-08 3.5387595e-08 -515.97349 0 Loop time of 1.37548 on 1 procs for 815 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 = -515.973371165 -515.973490832 -515.973490832 Force two-norm initial, final = 0.160011 6.0378e-11 Force max component initial, final = 0.142083 3.90413e-11 Final line search alpha, max atom move = 1 3.90413e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2225 | 1.2225 | 1.2225 | 0.0 | 88.88 Neigh | 0.016409 | 0.016409 | 0.016409 | 0.0 | 1.19 Comm | 0.032532 | 0.032532 | 0.032532 | 0.0 | 2.37 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.01 Modify | 0.00089073 | 0.00089073 | 0.00089073 | 0.0 | 0.06 Other | | 0.103 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27891 ave 27891 max 27891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27891 Ave neighs/atom = 240.44 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 : 133134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133134 -515.93645 -515.93645 26.550711 -583.50264 504.20149 158.95329 -515.93645 0 133200 -515.93666 -515.93666 -0.33724208 0.10609901 -0.34756357 -0.77026168 -515.93666 0 133300 -515.93666 -515.93666 0.049555966 0.037341382 0.030891831 0.080434684 -515.93666 0 133400 -515.93666 -515.93666 -0.00042249719 0.0017132539 -0.0034042158 0.00042347037 -515.93666 0 133479 -515.93666 -515.93666 0.00015927419 0.00055163594 -0.0017994984 0.001725685 -515.93666 0 Loop time of 0.605354 on 1 procs for 345 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 = -515.936445156 -515.93666054 -515.93666054 Force two-norm initial, final = 0.62358 2.08155e-06 Force max component initial, final = 0.460716 1.4205e-06 Final line search alpha, max atom move = 1 1.4205e-06 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53177 | 0.53177 | 0.53177 | 0.0 | 87.84 Neigh | 0.013798 | 0.013798 | 0.013798 | 0.0 | 2.28 Comm | 0.014317 | 0.014317 | 0.014317 | 0.0 | 2.37 Output | 6.5565e-05 | 6.5565e-05 | 6.5565e-05 | 0.0 | 0.01 Modify | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.07 Other | | 0.045 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27883 ave 27883 max 27883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27883 Ave neighs/atom = 240.371 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 : 133479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133479 -515.87573 -515.87573 62.467163 -581.0018 492.52298 275.88031 -515.87573 0 133500 -515.87609 -515.87609 3.4075448 10.578384 9.7571864 -10.112936 -515.87609 0 133600 -515.87611 -515.87611 -1.457798 -2.6632055 -1.782015 0.071826531 -515.87611 0 133700 -515.87612 -515.87612 0.040219713 -0.31716199 0.12138822 0.3164329 -515.87612 0 133776 -515.87612 -515.87612 -0.094871744 -0.081233166 -0.089973643 -0.11340842 -515.87612 0 Loop time of 0.517812 on 1 procs for 297 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 = -515.875727535 -515.876115353 -515.876115353 Force two-norm initial, final = 0.64462 0.000134149 Force max component initial, final = 0.458749 8.95402e-05 Final line search alpha, max atom move = 1 8.95402e-05 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45218 | 0.45218 | 0.45218 | 0.0 | 87.32 Neigh | 0.015797 | 0.015797 | 0.015797 | 0.0 | 3.05 Comm | 0.012583 | 0.012583 | 0.012583 | 0.0 | 2.43 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.07 Other | | 0.03683 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27871 ave 27871 max 27871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27871 Ave neighs/atom = 240.267 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 : 133776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133776 -515.80114 -515.80114 99.662805 -522.62613 457.31348 364.30107 -515.80114 0 133800 -515.80166 -515.80166 -10.334131 -0.98263465 -12.720024 -17.299734 -515.80166 0 133900 -515.80169 -515.80169 0.8588335 0.60555132 1.4567914 0.51415778 -515.80169 0 134000 -515.80169 -515.80169 -0.43244503 -0.12645145 -0.7584616 -0.41242202 -515.80169 0 134100 -515.80169 -515.80169 0.052579262 0.039511935 0.12437129 -0.0061454354 -515.80169 0 134200 -515.80169 -515.80169 0.0003824106 0.00035345006 0.00038859356 0.00040518817 -515.80169 0 134300 -515.80169 -515.80169 1.5670318e-08 -2.7175482e-07 1.2430389e-07 1.9446189e-07 -515.80169 0 134364 -515.80169 -515.80169 -4.4656142e-09 -3.2535702e-09 -3.5779202e-09 -6.5653524e-09 -515.80169 0 Loop time of 1.04874 on 1 procs for 588 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 = -515.801140473 -515.801689693 -515.801689693 Force two-norm initial, final = 0.627382 7.84066e-12 Force max component initial, final = 0.412673 5.18378e-12 Final line search alpha, max atom move = 1 5.18378e-12 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9228 | 0.9228 | 0.9228 | 0.0 | 87.99 Neigh | 0.022026 | 0.022026 | 0.022026 | 0.0 | 2.10 Comm | 0.025624 | 0.025624 | 0.025624 | 0.0 | 2.44 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.02 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.07 Other | | 0.0774 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27883 ave 27883 max 27883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27883 Ave neighs/atom = 240.371 Neighbor list builds = 30 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 134364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134364 -515.72246 -515.72246 137.64854 -415.29551 401.90943 426.33169 -515.72246 0 134400 -515.72306 -515.72306 -19.102013 5.945914 -22.206823 -41.04513 -515.72306 0 134500 -515.72311 -515.72311 5.7995472 7.6855799 6.2730394 3.4400225 -515.72311 0 134600 -515.72311 -515.72311 -1.3865666 -1.9771779 -0.6767975 -1.5057245 -515.72311 0 134700 -515.72311 -515.72311 -1.006296 -0.19007445 -1.6742393 -1.1545742 -515.72311 0 134800 -515.72311 -515.72311 0.019216092 0.022006881 0.0078053577 0.027836038 -515.72311 0 134900 -515.72311 -515.72311 2.7220821e-05 2.3537528e-05 6.8158383e-05 -1.0033448e-05 -515.72311 0 135000 -515.72311 -515.72311 -1.263838e-07 1.5606121e-06 -3.3729983e-07 -1.6024637e-06 -515.72311 0 135100 -515.72311 -515.72311 -3.2952416e-08 -3.2848594e-08 -3.14288e-08 -3.4579854e-08 -515.72311 0 135126 -515.72311 -515.72311 -1.5287045e-07 -5.2556476e-08 -3.4632105e-07 -5.9733824e-08 -515.72311 0 Loop time of 1.32662 on 1 procs for 762 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 = -515.722462361 -515.723112702 -515.723112702 Force two-norm initial, final = 0.577772 2.81748e-10 Force max component initial, final = 0.33666 2.73464e-10 Final line search alpha, max atom move = 1 2.73464e-10 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1581 | 1.1581 | 1.1581 | 0.0 | 87.30 Neigh | 0.038262 | 0.038262 | 0.038262 | 0.0 | 2.88 Comm | 0.032438 | 0.032438 | 0.032438 | 0.0 | 2.45 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00088048 | 0.00088048 | 0.00088048 | 0.0 | 0.07 Other | | 0.09677 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27911 ave 27911 max 27911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27911 Ave neighs/atom = 240.612 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 : 135126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135126 -515.64842 -515.64842 168.64571 -279.1706 330.06586 455.04187 -515.64842 0 135200 -515.64907 -515.64907 -12.36319 0.067045673 -22.291015 -14.865601 -515.64907 0 135300 -515.64908 -515.64908 0.54295521 -0.15161031 2.6350816 -0.85460567 -515.64908 0 135400 -515.64908 -515.64908 1.5648823 0.8964402 2.0493399 1.7488668 -515.64908 0 135500 -515.64908 -515.64908 0.22083659 0.38462802 0.32413159 -0.046249847 -515.64908 0 135600 -515.64908 -515.64908 0.0146101 0.071659596 -0.0108203 -0.017008997 -515.64908 0 135670 -515.64908 -515.64908 0.0088698578 0.010970761 0.011971697 0.0036671151 -515.64908 0 Loop time of 0.91837 on 1 procs for 544 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.648421183 -515.649077625 -515.649077625 Force two-norm initial, final = 0.507471 1.31783e-05 Force max component initial, final = 0.359365 9.45478e-06 Final line search alpha, max atom move = 1 9.45478e-06 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80303 | 0.80303 | 0.80303 | 0.0 | 87.44 Neigh | 0.026925 | 0.026925 | 0.026925 | 0.0 | 2.93 Comm | 0.022132 | 0.022132 | 0.022132 | 0.0 | 2.41 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.06 Other | | 0.06555 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27939 ave 27939 max 27939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27939 Ave neighs/atom = 240.853 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 : 135670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135670 -515.58598 -515.58598 178.73584 -151.71835 245.82579 442.10009 -515.58598 0 135700 -515.58648 -515.58648 4.6179128 3.4128713 2.4713154 7.9695516 -515.58648 0 135800 -515.58653 -515.58653 0.13737014 1.9108424 0.26285146 -1.7615834 -515.58653 0 135900 -515.58653 -515.58653 0.12876794 -0.018436847 -0.096058651 0.5007993 -515.58653 0 136000 -515.58653 -515.58653 0.00094180648 0.0049746793 0.0027184016 -0.0048676615 -515.58653 0 136100 -515.58653 -515.58653 3.5559055e-07 -5.7768496e-07 -1.0030426e-06 2.6474992e-06 -515.58653 0 136200 -515.58653 -515.58653 1.2295341e-08 -1.9474318e-07 7.2665651e-08 1.5896355e-07 -515.58653 0 136264 -515.58653 -515.58653 -5.3830191e-09 -3.2067416e-09 -8.2549809e-09 -4.6873348e-09 -515.58653 0 Loop time of 1.02586 on 1 procs for 594 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 = -515.585975574 -515.58652739 -515.58652739 Force two-norm initial, final = 0.427904 1.00251e-11 Force max component initial, final = 0.349186 6.52061e-12 Final line search alpha, max atom move = 1 6.52061e-12 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90108 | 0.90108 | 0.90108 | 0.0 | 87.84 Neigh | 0.023823 | 0.023823 | 0.023823 | 0.0 | 2.32 Comm | 0.025279 | 0.025279 | 0.025279 | 0.0 | 2.46 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.02 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.07 Other | | 0.07483 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27927 ave 27927 max 27927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27927 Ave neighs/atom = 240.75 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 : 136264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136264 -515.54007 -515.54007 159.42598 -62.747465 152.74228 388.28311 -515.54007 0 136300 -515.54041 -515.54041 -4.0161962 5.7145514 -3.5944053 -14.168735 -515.54041 0 136400 -515.54044 -515.54044 1.1501646 1.7996345 2.8582737 -1.2074143 -515.54044 0 136500 -515.54044 -515.54044 0.076019623 0.0045076183 0.072733166 0.15081809 -515.54044 0 136600 -515.54044 -515.54044 0.0020014141 -0.0030620214 -0.0063106769 0.015376941 -515.54044 0 136700 -515.54044 -515.54044 1.6585423e-06 1.5697641e-06 1.6420503e-06 1.7638125e-06 -515.54044 0 136800 -515.54044 -515.54044 1.1086915e-08 2.6196978e-08 -2.0442828e-08 2.7506594e-08 -515.54044 0 136815 -515.54044 -515.54044 -3.3880281e-09 -5.300203e-09 -7.6445507e-09 2.7806692e-09 -515.54044 0 Loop time of 1.0012 on 1 procs for 551 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 = -515.54007372 -515.540439421 -515.540439421 Force two-norm initial, final = 0.340943 1.51211e-11 Force max component initial, final = 0.306718 6.03935e-12 Final line search alpha, max atom move = 1 6.03935e-12 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87315 | 0.87315 | 0.87315 | 0.0 | 87.21 Neigh | 0.027886 | 0.027886 | 0.027886 | 0.0 | 2.79 Comm | 0.025537 | 0.025537 | 0.025537 | 0.0 | 2.55 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.06 Other | | 0.07383 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27913 ave 27913 max 27913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27913 Ave neighs/atom = 240.629 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 : 136815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136815 -515.5137 -515.5137 111.52718 -18.997563 54.414963 299.16414 -515.5137 0 136900 -515.51387 -515.51387 1.9985983 6.0026849 0.27609632 -0.28298625 -515.51387 0 137000 -515.51387 -515.51387 0.19559717 -0.32866034 0.67936229 0.23608954 -515.51387 0 137100 -515.51387 -515.51387 0.090625873 0.058314188 0.12525144 0.088311989 -515.51387 0 137200 -515.51387 -515.51387 0.13933825 0.4279744 -0.31309103 0.3031314 -515.51387 0 137226 -515.51387 -515.51387 0.010723995 0.00014192103 -0.023527856 0.05555792 -515.51387 0 Loop time of 0.758061 on 1 procs for 411 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 = -515.513697346 -515.513866954 -515.513866954 Force two-norm initial, final = 0.244214 4.93679e-05 Force max component initial, final = 0.236347 4.3891e-05 Final line search alpha, max atom move = 1 4.3891e-05 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6653 | 0.6653 | 0.6653 | 0.0 | 87.76 Neigh | 0.017907 | 0.017907 | 0.017907 | 0.0 | 2.36 Comm | 0.018052 | 0.018052 | 0.018052 | 0.0 | 2.38 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.08 Other | | 0.05611 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27909 ave 27909 max 27909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27909 Ave neighs/atom = 240.595 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 : 137226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137226 -515.50797 -515.50797 47.214126 0.22440074 -44.421828 185.83981 -515.50797 0 137300 -515.50802 -515.50802 -1.2261646 -10.170212 1.8543322 4.6373863 -515.50802 0 137400 -515.50802 -515.50802 -0.7737425 -0.33729199 -1.5251319 -0.45880362 -515.50802 0 137500 -515.50802 -515.50802 -0.10071828 -0.067720839 -0.010484716 -0.22394927 -515.50802 0 137600 -515.50802 -515.50802 7.6987489e-05 -0.0069200736 0.0081393893 -0.00098835327 -515.50802 0 137700 -515.50802 -515.50802 2.1201048e-05 2.8386569e-05 3.0717279e-05 4.4992974e-06 -515.50802 0 137800 -515.50802 -515.50802 -2.8693579e-07 -2.7538299e-07 -4.3695129e-07 -1.4847308e-07 -515.50802 0 137837 -515.50802 -515.50802 -1.2710501e-08 -2.0811484e-08 6.2912431e-09 -2.3611262e-08 -515.50802 0 Loop time of 1.04039 on 1 procs for 611 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.507969984 -515.50801884 -515.50801884 Force two-norm initial, final = 0.152206 2.66776e-11 Force max component initial, final = 0.14683 1.86544e-11 Final line search alpha, max atom move = 1 1.86544e-11 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92769 | 0.92769 | 0.92769 | 0.0 | 89.17 Neigh | 0.0096066 | 0.0096066 | 0.0096066 | 0.0 | 0.92 Comm | 0.024295 | 0.024295 | 0.024295 | 0.0 | 2.34 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.07 Other | | 0.07788 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27907 ave 27907 max 27907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27907 Ave neighs/atom = 240.578 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 : 137837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137837 -515.52232 -515.52232 -17.46615 24.190964 -139.46783 62.878412 -515.52232 0 137900 -515.52237 -515.52237 1.1429329 -2.2004359 1.397405 4.2318295 -515.52237 0 138000 -515.52237 -515.52237 -1.3224492 -1.4314334 -2.879416 0.34350178 -515.52237 0 138100 -515.52237 -515.52237 -0.50256577 -0.28496748 -1.4561215 0.23339167 -515.52237 0 138200 -515.52237 -515.52237 0.02369938 0.097187894 -0.12967244 0.10358268 -515.52237 0 138300 -515.52237 -515.52237 -0.0052764547 0.0036336194 -0.0023426633 -0.01712032 -515.52237 0 138341 -515.52237 -515.52237 0.00014282911 0.00029119993 0.00063770373 -0.00050041633 -515.52237 0 Loop time of 0.897872 on 1 procs for 504 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 = -515.522315862 -515.522365857 -515.522365857 Force two-norm initial, final = 0.12888 6.85403e-07 Force max component initial, final = 0.110196 5.03882e-07 Final line search alpha, max atom move = 1 5.03882e-07 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80414 | 0.80414 | 0.80414 | 0.0 | 89.56 Neigh | 0.0052011 | 0.0052011 | 0.0052011 | 0.0 | 0.58 Comm | 0.020959 | 0.020959 | 0.020959 | 0.0 | 2.33 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00062633 | 0.00062633 | 0.00062633 | 0.0 | 0.07 Other | | 0.06682 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27947 ave 27947 max 27947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27947 Ave neighs/atom = 240.922 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 : 138341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138341 -515.55468 -515.55468 -66.31955 82.025021 -227.45241 -53.531263 -515.55468 0 138400 -515.55484 -515.55484 -3.1423557 -1.1152254 -4.446278 -3.8655637 -515.55484 0 138500 -515.55484 -515.55484 -1.0227838 0.98104144 -3.3744078 -0.6749849 -515.55484 0 138600 -515.55484 -515.55484 0.90180786 1.921155 -0.034381732 0.81865033 -515.55484 0 138700 -515.55484 -515.55484 0.56959585 -0.097896774 1.0754748 0.73120956 -515.55484 0 138800 -515.55484 -515.55484 -0.00071330365 -0.03251311 0.0017773297 0.028595869 -515.55484 0 138900 -515.55484 -515.55484 -6.8235909e-05 -3.8423882e-05 -9.4047448e-05 -7.2236397e-05 -515.55484 0 139000 -515.55484 -515.55484 2.1933271e-07 6.2479098e-07 6.7913659e-06 -6.7581587e-06 -515.55484 0 139100 -515.55484 -515.55484 -1.4472112e-08 -8.1634246e-08 9.7234151e-08 -5.901624e-08 -515.55484 0 139200 -515.55484 -515.55484 -1.0050585e-08 -6.270421e-09 -3.2266095e-09 -2.0654725e-08 -515.55484 0 139232 -515.55484 -515.55484 1.7223538e-08 3.5996478e-08 1.9559304e-08 -3.8851672e-09 -515.55484 0 Loop time of 1.49405 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 = -515.554681791 -515.554837212 -515.554837212 Force two-norm initial, final = 0.207107 3.30662e-11 Force max component initial, final = 0.179712 2.84385e-11 Final line search alpha, max atom move = 1 2.84385e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3428 | 1.3428 | 1.3428 | 0.0 | 89.88 Neigh | 0.0055971 | 0.0055971 | 0.0055971 | 0.0 | 0.37 Comm | 0.034461 | 0.034461 | 0.034461 | 0.0 | 2.31 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.001029 | 0.001029 | 0.001029 | 0.0 | 0.07 Other | | 0.1099 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27963 ave 27963 max 27963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27963 Ave neighs/atom = 241.06 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 : 139232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139232 -515.6016 -515.6016 -93.102996 178.76358 -306.91672 -151.15585 -515.6016 0 139300 -515.6019 -515.6019 14.891156 17.596961 3.3578091 23.718696 -515.6019 0 139400 -515.6019 -515.6019 -0.043032281 -0.16453621 0.20611103 -0.17067167 -515.6019 0 139500 -515.6019 -515.6019 0.0085404058 0.0036782651 0.0048773473 0.017065605 -515.6019 0 139548 -515.6019 -515.6019 0.023406455 0.022906061 0.02081794 0.026495364 -515.6019 0 Loop time of 0.535819 on 1 procs for 316 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 = -515.601602396 -515.601903873 -515.601903873 Force two-norm initial, final = 0.31734 3.33914e-05 Force max component initial, final = 0.242485 2.09327e-05 Final line search alpha, max atom move = 1 2.09327e-05 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47081 | 0.47081 | 0.47081 | 0.0 | 87.87 Neigh | 0.013593 | 0.013593 | 0.013593 | 0.0 | 2.54 Comm | 0.012881 | 0.012881 | 0.012881 | 0.0 | 2.40 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.06 Other | | 0.03812 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28009 ave 28009 max 28009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28009 Ave neighs/atom = 241.457 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 : 139548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139548 -515.65798 -515.65798 -99.646308 295.82133 -376.11334 -218.64692 -515.65798 0 139600 -515.65839 -515.65839 22.390776 3.3703773 13.775057 50.026894 -515.65839 0 139700 -515.6584 -515.6584 0.92218933 3.6744861 -0.40071234 -0.50720573 -515.6584 0 139800 -515.6584 -515.6584 -0.16816925 -0.22037642 -0.14847235 -0.13565899 -515.6584 0 139829 -515.6584 -515.6584 -0.0022360767 0.00068524786 -0.011553548 0.0041600698 -515.6584 0 Loop time of 0.50276 on 1 procs for 281 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 = -515.657984576 -515.658401296 -515.658401296 Force two-norm initial, final = 0.426823 1.32706e-05 Force max component initial, final = 0.297132 9.12792e-06 Final line search alpha, max atom move = 1 9.12792e-06 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43803 | 0.43803 | 0.43803 | 0.0 | 87.12 Neigh | 0.0172 | 0.0172 | 0.0172 | 0.0 | 3.42 Comm | 0.011856 | 0.011856 | 0.011856 | 0.0 | 2.36 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.07 Other | | 0.03525 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28017 ave 28017 max 28017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28017 Ave neighs/atom = 241.526 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 : 139829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139829 -515.71692 -515.71692 -91.44246 405.49476 -432.16624 -247.6559 -515.71692 0 139900 -515.71735 -515.71735 -5.9101235 -2.0005966 -7.3198112 -8.4099628 -515.71735 0 140000 -515.71736 -515.71736 -4.2916101 -2.9909201 -3.337512 -6.5463982 -515.71736 0 140100 -515.71736 -515.71736 -3.7247363 -3.8861125 -2.7129054 -4.575191 -515.71736 0 140200 -515.71737 -515.71737 -0.81937495 -1.1097838 -0.078458479 -1.2698826 -515.71737 0 140300 -515.71737 -515.71737 -0.33496416 -0.24875578 -0.42546092 -0.33067578 -515.71737 0 140400 -515.71737 -515.71737 -0.012187137 -0.097811937 0.10868531 -0.047434787 -515.71737 0 140500 -515.71737 -515.71737 -0.0010992196 -0.010465481 0.00025993273 0.0069078899 -515.71737 0 140600 -515.71737 -515.71737 -9.9048132e-06 6.6567694e-05 -0.00010393631 7.6541765e-06 -515.71737 0 140700 -515.71737 -515.71737 4.141391e-08 -6.3656584e-09 7.2053203e-08 5.8554185e-08 -515.71737 0 140703 -515.71737 -515.71737 1.6943644e-08 2.4467598e-08 1.761553e-08 8.7478032e-09 -515.71737 0 Loop time of 1.52887 on 1 procs for 874 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 = -515.716917839 -515.717365844 -515.717365844 Force two-norm initial, final = 0.516177 2.73854e-11 Force max component initial, final = 0.341385 1.93224e-11 Final line search alpha, max atom move = 1 1.93224e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3634 | 1.3634 | 1.3634 | 0.0 | 89.18 Neigh | 0.01717 | 0.01717 | 0.01717 | 0.0 | 1.12 Comm | 0.03528 | 0.03528 | 0.03528 | 0.0 | 2.31 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.01 Modify | 0.00098777 | 0.00098777 | 0.00098777 | 0.0 | 0.06 Other | | 0.1118 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28009 ave 28009 max 28009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28009 Ave neighs/atom = 241.457 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140703 -515.76992 -515.76992 -70.187505 491.78806 -471.01838 -231.33219 -515.76992 0 140800 -515.77029 -515.77029 3.743297 6.859142 4.7544108 -0.38366174 -515.77029 0 140900 -515.7703 -515.7703 0.24607236 0.41462866 0.08351777 0.24007065 -515.7703 0 141000 -515.7703 -515.7703 0.002897051 -0.0018124938 0.0033512971 0.0071523497 -515.7703 0 141100 -515.7703 -515.7703 0.00028618981 0.00029210199 0.00031334043 0.000253127 -515.7703 0 141200 -515.7703 -515.7703 1.1624125e-08 2.5423803e-08 5.9089833e-09 3.5395892e-09 -515.7703 0 141300 -515.7703 -515.7703 -2.9831531e-08 -2.3153709e-08 -1.9647764e-09 -6.4376107e-08 -515.7703 0 141319 -515.7703 -515.7703 1.5402674e-08 1.1694756e-08 3.864058e-08 -4.1273133e-09 -515.7703 0 Loop time of 1.09814 on 1 procs for 616 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 = -515.769921962 -515.770299373 -515.770299373 Force two-norm initial, final = 0.573724 3.28907e-11 Force max component initial, final = 0.388451 3.05259e-11 Final line search alpha, max atom move = 1 3.05259e-11 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95735 | 0.95735 | 0.95735 | 0.0 | 87.18 Neigh | 0.03613 | 0.03613 | 0.03613 | 0.0 | 3.29 Comm | 0.02611 | 0.02611 | 0.02611 | 0.0 | 2.38 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.07 Other | | 0.07768 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28025 ave 28025 max 28025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28025 Ave neighs/atom = 241.595 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 : 141319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141319 -515.80763 -515.80763 -38.719571 540.75592 -489.02093 -167.8937 -515.80763 0 141400 -515.80787 -515.80787 0.2806471 -12.902885 7.0208406 6.7239857 -515.80787 0 141500 -515.80787 -515.80787 1.0514328 0.54843634 2.6292357 -0.023373646 -515.80787 0 141600 -515.80787 -515.80787 0.12624592 1.5089366 -1.3094912 0.17929236 -515.80787 0 141700 -515.80787 -515.80787 0.54246186 0.32718259 0.70216379 0.59803919 -515.80787 0 141800 -515.80787 -515.80787 -0.00079545387 -0.0061632842 0.0037803048 -3.3821712e-06 -515.80787 0 141807 -515.80787 -515.80787 -0.008420449 -0.013887422 0.0034364811 -0.014810406 -515.80787 0 Loop time of 0.863057 on 1 procs for 488 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 = -515.807633042 -515.807873176 -515.807873176 Force two-norm initial, final = 0.593343 1.63405e-05 Force max component initial, final = 0.427102 1.1698e-05 Final line search alpha, max atom move = 1 1.1698e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75824 | 0.75824 | 0.75824 | 0.0 | 87.85 Neigh | 0.021312 | 0.021312 | 0.021312 | 0.0 | 2.47 Comm | 0.020278 | 0.020278 | 0.020278 | 0.0 | 2.35 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.06 Other | | 0.06256 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28017 ave 28017 max 28017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28017 Ave neighs/atom = 241.526 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 : 141807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141807 -515.82077 -515.82077 -0.80347262 541.95397 -483.54685 -60.817538 -515.82077 0 141900 -515.82089 -515.82089 0.35688875 0.46645013 0.31741797 0.28679814 -515.82089 0 142000 -515.82089 -515.82089 0.018229905 0.021715218 0.019148174 0.013826323 -515.82089 0 142100 -515.82089 -515.82089 0.0017184989 0.0029844208 -0.0034687961 0.005639872 -515.82089 0 142200 -515.82089 -515.82089 -6.7121578e-06 -6.9730103e-06 -6.5817395e-06 -6.5817235e-06 -515.82089 0 142300 -515.82089 -515.82089 -5.0716044e-10 -2.4934641e-09 -3.4319165e-09 4.4038993e-09 -515.82089 0 142323 -515.82089 -515.82089 2.5570007e-09 1.8860377e-09 8.4468186e-10 4.9402826e-09 -515.82089 0 Loop time of 0.851534 on 1 procs for 516 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 = -515.820771396 -515.82089328 -515.82089328 Force two-norm initial, final = 0.575938 7.66768e-12 Force max component initial, final = 0.428031 3.90189e-12 Final line search alpha, max atom move = 1 3.90189e-12 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76581 | 0.76581 | 0.76581 | 0.0 | 89.93 Neigh | 0.0048063 | 0.0048063 | 0.0048063 | 0.0 | 0.56 Comm | 0.019252 | 0.019252 | 0.019252 | 0.0 | 2.26 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.07 Other | | 0.061 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28035 ave 28035 max 28035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28035 Ave neighs/atom = 241.681 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 : 142323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142323 -515.80126 -515.80126 40.035775 491.67771 -453.74903 82.178642 -515.80126 0 142400 -515.8014 -515.8014 0.69852706 -1.9402329 2.401759 1.6340551 -515.8014 0 142500 -515.8014 -515.8014 -1.4859158 -0.93775163 -3.0848424 -0.43515331 -515.8014 0 142600 -515.8014 -515.8014 2.1690964 2.5503941 2.9343501 1.022545 -515.8014 0 142700 -515.8014 -515.8014 -0.39940407 -0.28898452 -0.18641064 -0.72281706 -515.8014 0 142800 -515.8014 -515.8014 0.12293004 0.14615153 0.094954729 0.12768387 -515.8014 0 142827 -515.8014 -515.8014 0.015661004 -0.027384619 0.11069921 -0.036331575 -515.8014 0 Loop time of 0.875106 on 1 procs for 504 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 = -515.801261791 -515.801400971 -515.801400971 Force two-norm initial, final = 0.533666 9.60623e-05 Force max component initial, final = 0.388321 8.74517e-05 Final line search alpha, max atom move = 1 8.74517e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78387 | 0.78387 | 0.78387 | 0.0 | 89.57 Neigh | 0.0067551 | 0.0067551 | 0.0067551 | 0.0 | 0.77 Comm | 0.019762 | 0.019762 | 0.019762 | 0.0 | 2.26 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.07 Other | | 0.064 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28018 ave 28018 max 28018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28018 Ave neighs/atom = 241.534 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 : 142827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142827 -515.74334 -515.74334 81.370679 394.51377 -400.831 250.42926 -515.74334 0 142900 -515.74374 -515.74374 11.887977 20.001053 18.484962 -2.8220856 -515.74374 0 143000 -515.74375 -515.74375 -0.44968279 -1.3938587 0.12489728 -0.08008699 -515.74375 0 143100 -515.74375 -515.74375 -0.93829054 -0.38886052 -1.6794243 -0.74658681 -515.74375 0 143200 -515.74375 -515.74375 0.00032164434 -0.013921443 0.0098380385 0.0050483378 -515.74375 0 143263 -515.74375 -515.74375 0.00062835699 0.0021730209 0.0011274266 -0.0014153766 -515.74375 0 Loop time of 0.795419 on 1 procs for 436 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.743336637 -515.74374732 -515.74374732 Force two-norm initial, final = 0.494654 3.00624e-06 Force max component initial, final = 0.316581 1.71612e-06 Final line search alpha, max atom move = 1 1.71612e-06 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6905 | 0.6905 | 0.6905 | 0.0 | 86.81 Neigh | 0.028638 | 0.028638 | 0.028638 | 0.0 | 3.60 Comm | 0.019039 | 0.019039 | 0.019039 | 0.0 | 2.39 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.07 Other | | 0.05661 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28023 ave 28023 max 28023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28023 Ave neighs/atom = 241.578 Neighbor list builds = 36 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143263 -515.64445 -515.64445 122.42862 263.5378 -328.71225 432.4603 -515.64445 0 143300 -515.64544 -515.64544 13.593825 4.7753186 37.001655 -0.99549706 -515.64544 0 143400 -515.64547 -515.64547 -6.1328711 -6.2363737 -8.5274088 -3.6348309 -515.64547 0 143500 -515.64547 -515.64547 1.3903952 1.5317197 0.65058076 1.9888851 -515.64547 0 143600 -515.64547 -515.64547 0.2337217 0.93798289 -0.41999869 0.1831809 -515.64547 0 143700 -515.64547 -515.64547 -0.0045356646 -0.012442384 -0.012740042 0.011575432 -515.64547 0 143800 -515.64547 -515.64547 -0.0015236374 -0.0028239076 0.0022436371 -0.0039906418 -515.64547 0 143900 -515.64547 -515.64547 -1.3922755e-06 -4.2753362e-06 -6.4675479e-06 6.5660577e-06 -515.64547 0 144000 -515.64547 -515.64547 -2.2292333e-07 4.7515334e-07 -1.0512213e-06 -9.2701991e-08 -515.64547 0 144046 -515.64547 -515.64547 7.3438257e-09 1.0056603e-08 -1.9491615e-08 3.146649e-08 -515.64547 0 Loop time of 1.37969 on 1 procs for 783 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 = -515.644445096 -515.645473369 -515.645473369 Force two-norm initial, final = 0.499758 3.05434e-11 Force max component initial, final = 0.341586 2.48527e-11 Final line search alpha, max atom move = 1 2.48527e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2058 | 1.2058 | 1.2058 | 0.0 | 87.39 Neigh | 0.039921 | 0.039921 | 0.039921 | 0.0 | 2.89 Comm | 0.032944 | 0.032944 | 0.032944 | 0.0 | 2.39 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.02 Modify | 0.00098181 | 0.00098181 | 0.00098181 | 0.0 | 0.07 Other | | 0.09987 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28015 ave 28015 max 28015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28015 Ave neighs/atom = 241.509 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 : 144046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144046 -515.50582 -515.50582 164.4389 118.27688 -242.55698 617.59679 -515.50582 0 144100 -515.50781 -515.50781 -44.471823 -5.9548703 -47.943174 -79.517426 -515.50781 0 144200 -515.50786 -515.50786 -2.360885 2.789016 -6.0320265 -3.8396446 -515.50786 0 144300 -515.50786 -515.50786 -1.4896699 0.16864794 -4.5168384 -0.12081936 -515.50786 0 144400 -515.50786 -515.50786 -0.39622488 -0.44727622 -0.32634145 -0.41505698 -515.50786 0 144500 -515.50786 -515.50786 0.0054526517 0.017540466 -0.014805713 0.013623202 -515.50786 0 144600 -515.50786 -515.50786 0.00010830836 -0.00074467246 -5.6026682e-05 0.0011256242 -515.50786 0 144700 -515.50786 -515.50786 2.9791921e-08 -1.9339191e-07 9.7508289e-08 1.8525939e-07 -515.50786 0 144800 -515.50786 -515.50786 1.1494643e-08 2.9160689e-08 1.4576693e-08 -9.2534531e-09 -515.50786 0 144806 -515.50786 -515.50786 1.707456e-09 1.5262665e-09 6.2500977e-09 -2.6539961e-09 -515.50786 0 Loop time of 1.29774 on 1 procs for 760 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 = -515.50582404 -515.507858085 -515.507858085 Force two-norm initial, final = 0.571838 6.0907e-12 Force max component initial, final = 0.487876 4.93854e-12 Final line search alpha, max atom move = 1 4.93854e-12 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1354 | 1.1354 | 1.1354 | 0.0 | 87.49 Neigh | 0.038204 | 0.038204 | 0.038204 | 0.0 | 2.94 Comm | 0.0308 | 0.0308 | 0.0308 | 0.0 | 2.37 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.0008173 | 0.0008173 | 0.0008173 | 0.0 | 0.06 Other | | 0.09235 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28000 ave 28000 max 28000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28000 Ave neighs/atom = 241.379 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144806 -515.33265 -515.33265 210.19473 -17.965092 -149.80416 798.35343 -515.33265 0 144900 -515.33605 -515.33605 1.7406487 9.9969211 13.000948 -17.775923 -515.33605 0 145000 -515.33606 -515.33606 -0.45059369 0.11278101 -1.1552641 -0.30929793 -515.33606 0 145100 -515.33606 -515.33606 0.012850647 0.038425428 0.01031598 -0.010189465 -515.33606 0 145200 -515.33606 -515.33606 -0.0043572217 -0.0045508414 -0.0044032219 -0.0041176017 -515.33606 0 145223 -515.33606 -515.33606 3.7849704e-05 0.013190232 -0.011302457 -0.001774226 -515.33606 0 Loop time of 0.677033 on 1 procs for 417 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.332648761 -515.336064572 -515.336064572 Force two-norm initial, final = 0.694353 1.38426e-05 Force max component initial, final = 0.630776 1.04252e-05 Final line search alpha, max atom move = 1 1.04252e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58168 | 0.58168 | 0.58168 | 0.0 | 85.92 Neigh | 0.03307 | 0.03307 | 0.03307 | 0.0 | 4.88 Comm | 0.016569 | 0.016569 | 0.016569 | 0.0 | 2.45 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.06 Other | | 0.04522 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27980 ave 27980 max 27980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27980 Ave neighs/atom = 241.207 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 : 145223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145223 -515.1338 -515.1338 263.0279 -122.03795 -60.160782 971.28244 -515.1338 0 145300 -515.13885 -515.13885 -7.4621269 35.708651 -71.461646 13.366614 -515.13885 0 145400 -515.13891 -515.13891 -1.4167636 0.59799651 1.8214192 -6.6697064 -515.13891 0 145500 -515.13892 -515.13892 1.2743253 -0.95284393 3.9092205 0.86659931 -515.13892 0 145600 -515.13892 -515.13892 -0.02015715 0.15030673 -0.156667 -0.054111172 -515.13892 0 145700 -515.13892 -515.13892 -0.0062170644 0.0043689727 -0.010449817 -0.012570349 -515.13892 0 145800 -515.13892 -515.13892 -0.0018570287 -0.0058708679 -0.0053653201 0.0056651018 -515.13892 0 145900 -515.13892 -515.13892 -1.9516588e-05 1.8686519e-05 2.9984627e-05 -0.00010722091 -515.13892 0 146000 -515.13892 -515.13892 -1.0815398e-07 -4.5976969e-08 -1.7918357e-07 -9.9301395e-08 -515.13892 0 146037 -515.13892 -515.13892 -1.1328456e-08 -2.7193605e-08 -1.3492357e-08 6.7005925e-09 -515.13892 0 Loop time of 1.35928 on 1 procs for 814 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 = -515.133803018 -515.138919047 -515.138919047 Force two-norm initial, final = 0.83617 3.12171e-11 Force max component initial, final = 0.767592 2.15015e-11 Final line search alpha, max atom move = 1 2.15015e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1667 | 1.1667 | 1.1667 | 0.0 | 85.83 Neigh | 0.06597 | 0.06597 | 0.06597 | 0.0 | 4.85 Comm | 0.033748 | 0.033748 | 0.033748 | 0.0 | 2.48 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.06 Other | | 0.09188 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27968 ave 27968 max 27968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27968 Ave neighs/atom = 241.103 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 : 146037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146037 -514.92125 -514.92125 324.46564 -174.6109 18.85059 1129.1572 -514.92125 0 146100 -514.92807 -514.92807 0.29330752 -19.184093 23.995362 -3.9313467 -514.92807 0 146200 -514.92825 -514.92825 -3.7613022 -4.1147998 3.7938738 -10.962981 -514.92825 0 146300 -514.92825 -514.92825 4.1845245 2.2413917 7.2261209 3.0860608 -514.92825 0 146400 -514.92825 -514.92825 -0.21037433 -0.23749651 0.11011645 -0.50374292 -514.92825 0 146500 -514.92825 -514.92825 -0.47692837 -0.93195911 -0.30659189 -0.19223412 -514.92825 0 146600 -514.92825 -514.92825 -0.049232731 -0.07619745 -0.038154372 -0.03334637 -514.92825 0 146700 -514.92825 -514.92825 -0.10649363 -0.024011808 -0.13430456 -0.16116451 -514.92825 0 146800 -514.92825 -514.92825 -0.0012987034 -0.0098027317 0.0058730318 3.3589748e-05 -514.92825 0 146900 -514.92825 -514.92825 -2.4145255e-07 6.5147972e-08 -7.4239934e-07 -4.7106288e-08 -514.92825 0 147000 -514.92825 -514.92825 -1.2640507e-07 -2.2081469e-07 -6.1483184e-08 -9.6917342e-08 -514.92825 0 147060 -514.92825 -514.92825 5.6571184e-09 4.3817244e-08 2.0338913e-08 -4.7184802e-08 -514.92825 0 Loop time of 1.63179 on 1 procs for 1023 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 = -514.921246026 -514.928251957 -514.928251957 Force two-norm initial, final = 0.96958 5.48023e-11 Force max component initial, final = 0.892655 3.72991e-11 Final line search alpha, max atom move = 1 3.72991e-11 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4102 | 1.4102 | 1.4102 | 0.0 | 86.42 Neigh | 0.071305 | 0.071305 | 0.071305 | 0.0 | 4.37 Comm | 0.039824 | 0.039824 | 0.039824 | 0.0 | 2.44 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.001071 | 0.001071 | 0.001071 | 0.0 | 0.07 Other | | 0.1092 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27932 ave 27932 max 27932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27932 Ave neighs/atom = 240.793 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 : 147060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147060 -514.70878 -514.70878 389.66023 -167.48666 81.831745 1254.6356 -514.70878 0 147100 -514.7171 -514.7171 6.2672944 -31.309031 12.626988 37.483926 -514.7171 0 147200 -514.71759 -514.71759 -1.5565301 -4.0893026 0.8863444 -1.466632 -514.71759 0 147300 -514.7176 -514.7176 0.36557476 -1.8666029 4.4852275 -1.5219004 -514.7176 0 147400 -514.7176 -514.7176 0.33606717 0.6860737 -0.42799334 0.75012114 -514.7176 0 147500 -514.7176 -514.7176 0.32290217 0.23554543 0.60329348 0.1298676 -514.7176 0 147598 -514.7176 -514.7176 0.032998616 0.070575354 -0.013046585 0.04146708 -514.7176 0 Loop time of 0.878741 on 1 procs for 538 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 = -514.708775792 -514.71759865 -514.71759865 Force two-norm initial, final = 1.07131 6.98802e-05 Force max component initial, final = 0.992298 5.58615e-05 Final line search alpha, max atom move = 1 5.58615e-05 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.751 | 0.751 | 0.751 | 0.0 | 85.46 Neigh | 0.047187 | 0.047187 | 0.047187 | 0.0 | 5.37 Comm | 0.021745 | 0.021745 | 0.021745 | 0.0 | 2.47 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.01 Modify | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.07 Other | | 0.05811 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27928 ave 27928 max 27928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27928 Ave neighs/atom = 240.759 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 : 147598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147598 -514.51011 -514.51011 446.56063 -107.98118 125.4126 1322.2505 -514.51011 0 147600 -514.51049 -514.51049 95.531449 298.23861 242.70573 -254.34999 -514.51049 0 147700 -514.52024 -514.52024 -1.5107791 -13.832166 -0.087220724 9.3870494 -514.52024 0 147800 -514.52026 -514.52026 -0.70388699 -0.37025601 -0.1572636 -1.5841414 -514.52026 0 147900 -514.52026 -514.52026 0.14717658 -0.11995141 -0.3941644 0.95564555 -514.52026 0 148000 -514.52026 -514.52026 -0.057997888 -0.045269566 0.0061445559 -0.13486865 -514.52026 0 148100 -514.52026 -514.52026 -0.00099564045 0.001310392 -0.0013101729 -0.0029871404 -514.52026 0 148200 -514.52026 -514.52026 -1.1360083e-06 -3.5019783e-06 9.1052308e-07 -8.1656969e-07 -514.52026 0 148300 -514.52026 -514.52026 -3.2423818e-07 -2.0752753e-07 -8.6237608e-07 9.7189062e-08 -514.52026 0 148394 -514.52026 -514.52026 -5.4785434e-10 -2.0744752e-09 5.0098068e-09 -4.5788945e-09 -514.52026 0 Loop time of 1.27613 on 1 procs for 796 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 = -514.5101122 -514.520258274 -514.520258274 Force two-norm initial, final = 1.12147 1.02152e-11 Force max component initial, final = 1.04639 3.96681e-12 Final line search alpha, max atom move = 1 3.96681e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1152 | 1.1152 | 1.1152 | 0.0 | 87.39 Neigh | 0.042587 | 0.042587 | 0.042587 | 0.0 | 3.34 Comm | 0.030469 | 0.030469 | 0.030469 | 0.0 | 2.39 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00084043 | 0.00084043 | 0.00084043 | 0.0 | 0.07 Other | | 0.08689 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27904 ave 27904 max 27904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27904 Ave neighs/atom = 240.552 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 148394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148394 -514.33667 -514.33667 485.61155 -10.515576 150.63861 1316.7116 -514.33667 0 148400 -514.34232 -514.34232 27.519597 74.176027 71.921076 -63.538311 -514.34232 0 148500 -514.34724 -514.34724 9.1376278 15.184822 8.5815805 3.6464805 -514.34724 0 148600 -514.34727 -514.34727 0.073722897 -0.42246737 0.3846514 0.25898466 -514.34727 0 148700 -514.34727 -514.34727 0.079246452 0.19398134 0.1285762 -0.084818193 -514.34727 0 148800 -514.34727 -514.34727 -0.00018143031 -0.0006645831 -0.002297636 0.0024179282 -514.34727 0 148872 -514.34727 -514.34727 -0.00014546203 -5.5856041e-05 -0.00024050139 -0.00014002864 -514.34727 0 Loop time of 0.80848 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 = -514.336674416 -514.347272237 -514.347272237 Force two-norm initial, final = 1.11211 2.29377e-07 Force max component initial, final = 1.04276 1.90593e-07 Final line search alpha, max atom move = 1 1.90593e-07 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66873 | 0.66873 | 0.66873 | 0.0 | 82.71 Neigh | 0.065173 | 0.065173 | 0.065173 | 0.0 | 8.06 Comm | 0.021159 | 0.021159 | 0.021159 | 0.0 | 2.62 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.06 Other | | 0.05285 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27864 ave 27864 max 27864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27864 Ave neighs/atom = 240.207 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 : 148872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148872 -514.19603 -514.19603 499.64007 102.74707 159.03025 1237.1429 -514.19603 0 148900 -514.20402 -514.20402 15.807854 150.27299 -268.85103 166.0016 -514.20402 0 149000 -514.20597 -514.20597 7.6243223 19.267579 23.286901 -19.681513 -514.20597 0 149100 -514.20598 -514.20598 1.0261983 6.211209 -4.2775769 1.1449628 -514.20598 0 149200 -514.20598 -514.20598 1.7843904 0.41650392 1.2996191 3.6370483 -514.20598 0 149300 -514.20598 -514.20598 -0.03492983 0.070249497 -0.064975661 -0.11006333 -514.20598 0 149400 -514.20598 -514.20598 -0.0011293324 0.0079073067 -0.0051398155 -0.0061554885 -514.20598 0 149500 -514.20598 -514.20598 -5.3445605e-05 -0.00010431919 0.00041652538 -0.000472543 -514.20598 0 149600 -514.20598 -514.20598 -6.7063733e-07 -8.7581099e-07 -4.787149e-07 -6.573861e-07 -514.20598 0 149700 -514.20598 -514.20598 -1.5558684e-08 -2.0572413e-08 -4.7079194e-08 2.0975556e-08 -514.20598 0 149790 -514.20598 -514.20598 -1.6713843e-09 -5.5666161e-10 7.0665052e-09 -1.1523996e-08 -514.20598 0 Loop time of 1.51081 on 1 procs for 918 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 = -514.19602866 -514.205982364 -514.205982364 Force two-norm initial, final = 1.04693 1.56743e-11 Force max component initial, final = 0.980563 9.13518e-12 Final line search alpha, max atom move = 1 9.13518e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3069 | 1.3069 | 1.3069 | 0.0 | 86.51 Neigh | 0.06046 | 0.06046 | 0.06046 | 0.0 | 4.00 Comm | 0.037261 | 0.037261 | 0.037261 | 0.0 | 2.47 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.00099039 | 0.00099039 | 0.00099039 | 0.0 | 0.07 Other | | 0.105 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27799 ave 27799 max 27799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27799 Ave neighs/atom = 239.647 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 : 149790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149790 -514.09092 -514.09092 476.83459 198.12855 148.16072 1084.2145 -514.09092 0 149800 -514.09575 -514.09575 -29.106694 2.818865 2.8136788 -92.952627 -514.09575 0 149900 -514.09904 -514.09904 -1.6989825 -42.822685 26.800155 10.925583 -514.09904 0 150000 -514.09907 -514.09907 -1.398637 5.3027256 -4.026579 -5.4720576 -514.09907 0 150100 -514.09907 -514.09907 -0.98529899 -1.120834 -1.6891368 -0.14592614 -514.09907 0 150200 -514.09907 -514.09907 -0.030832903 -0.014986213 -0.041900115 -0.03561238 -514.09907 0 150300 -514.09907 -514.09907 -0.00024873298 -0.00021855676 -9.0277544e-05 -0.00043736464 -514.09907 0 150400 -514.09907 -514.09907 -7.9846415e-07 1.7447141e-06 -1.2792317e-06 -2.8608749e-06 -514.09907 0 150416 -514.09907 -514.09907 -4.1845853e-08 -1.3629389e-08 -1.1687168e-07 4.9635128e-09 -514.09907 0 Loop time of 1.04685 on 1 procs for 626 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.0909168 -514.099070123 -514.099070123 Force two-norm initial, final = 0.92715 3.70353e-10 Force max component initial, final = 0.860131 9.27923e-11 Final line search alpha, max atom move = 1 9.27923e-11 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8827 | 0.8827 | 0.8827 | 0.0 | 84.32 Neigh | 0.066344 | 0.066344 | 0.066344 | 0.0 | 6.34 Comm | 0.026629 | 0.026629 | 0.026629 | 0.0 | 2.54 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.06 Other | | 0.07031 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27741 ave 27741 max 27741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27741 Ave neighs/atom = 239.147 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 : 150416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150416 -514.01935 -514.01935 416.84441 255.17776 123.23354 872.12193 -514.01935 0 150500 -514.02489 -514.02489 4.4201039 -53.25023 110.21405 -43.703508 -514.02489 0 150600 -514.02495 -514.02495 -0.25111507 1.2567748 -2.2143099 0.20418985 -514.02495 0 150700 -514.02495 -514.02495 -0.70822106 -0.87049859 -1.1086659 -0.14549872 -514.02495 0 150800 -514.02495 -514.02495 0.47196368 0.54762552 0.60456567 0.26369984 -514.02495 0 150900 -514.02495 -514.02495 0.068772729 -0.0062176805 0.062719976 0.14981589 -514.02495 0 151000 -514.02495 -514.02495 0.0094760176 0.0073759474 0.015488958 0.0055631476 -514.02495 0 151100 -514.02495 -514.02495 7.6036138e-06 3.0400713e-06 5.016648e-05 -3.039571e-05 -514.02495 0 151200 -514.02495 -514.02495 -6.8695217e-07 -6.5786214e-06 1.4080882e-06 3.1096766e-06 -514.02495 0 151300 -514.02495 -514.02495 -8.7123747e-08 -8.1711681e-08 -1.2665941e-07 -5.3000147e-08 -514.02495 0 151311 -514.02495 -514.02495 2.4861649e-08 4.5262163e-08 9.1120835e-09 2.02107e-08 -514.02495 0 Loop time of 1.41282 on 1 procs for 895 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.019347027 -514.024953821 -514.024953821 Force two-norm initial, final = 0.761704 4.30932e-11 Force max component initial, final = 0.692494 3.59644e-11 Final line search alpha, max atom move = 1 3.59644e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2336 | 1.2336 | 1.2336 | 0.0 | 87.32 Neigh | 0.046718 | 0.046718 | 0.046718 | 0.0 | 3.31 Comm | 0.034207 | 0.034207 | 0.034207 | 0.0 | 2.42 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00095892 | 0.00095892 | 0.00095892 | 0.0 | 0.07 Other | | 0.09714 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27701 ave 27701 max 27701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27701 Ave neighs/atom = 238.802 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 : 151311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151311 -513.97639 -513.97639 314.22231 241.28092 86.162264 615.22373 -513.97639 0 151400 -513.97927 -513.97927 17.113536 6.0809787 36.808004 8.4516252 -513.97927 0 151500 -513.97932 -513.97932 9.7098915 8.5459115 9.7093531 10.87441 -513.97932 0 151600 -513.97933 -513.97933 -1.9683816 -2.8635287 1.2987281 -4.3403444 -513.97933 0 151700 -513.97933 -513.97933 0.97883158 0.16743252 -0.92916862 3.6982308 -513.97933 0 151800 -513.97933 -513.97933 -0.32836178 -0.51929114 -0.2260946 -0.2396996 -513.97933 0 151900 -513.97933 -513.97933 -0.016501412 0.0038655762 -0.24552198 0.19215217 -513.97933 0 152000 -513.97933 -513.97933 0.12837711 0.039282986 0.15511877 0.19072956 -513.97933 0 152100 -513.97933 -513.97933 -0.00086164094 0.00075528312 -0.0011189404 -0.0022212655 -513.97933 0 152200 -513.97933 -513.97933 -9.4205401e-07 -3.7397496e-06 2.9378855e-07 6.1979896e-07 -513.97933 0 152299 -513.97933 -513.97933 4.4328752e-09 1.594677e-08 1.3096222e-09 -3.9577671e-09 -513.97933 0 Loop time of 1.57801 on 1 procs for 988 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.976388929 -513.979333438 -513.979333438 Force two-norm initial, final = 0.551701 2.03137e-11 Force max component initial, final = 0.488896 1.26786e-11 Final line search alpha, max atom move = 1 1.26786e-11 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3764 | 1.3764 | 1.3764 | 0.0 | 87.22 Neigh | 0.053989 | 0.053989 | 0.053989 | 0.0 | 3.42 Comm | 0.038094 | 0.038094 | 0.038094 | 0.0 | 2.41 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.01 Modify | 0.0010245 | 0.0010245 | 0.0010245 | 0.0 | 0.06 Other | | 0.1083 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27681 ave 27681 max 27681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27681 Ave neighs/atom = 238.629 Neighbor list builds = 89 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152299 -513.95645 -513.95645 175.10104 155.31234 40.825307 329.16547 -513.95645 0 152300 -513.95646 -513.95646 -63.228751 -65.087762 -120.44293 -4.1555637 -513.95646 0 152400 -513.95734 -513.95734 -5.5396853 -6.633259 -4.7102095 -5.2755875 -513.95734 0 152500 -513.95735 -513.95735 -10.918326 -15.588604 -2.7556831 -14.410692 -513.95735 0 152600 -513.95735 -513.95735 -0.0054782056 -0.0050888449 -0.0050886071 -0.006257165 -513.95735 0 152700 -513.95735 -513.95735 -4.4346435e-06 6.8091673e-05 -8.1946525e-05 5.509214e-07 -513.95735 0 152800 -513.95735 -513.95735 1.9201677e-07 -1.654659e-06 1.992157e-06 2.3855232e-07 -513.95735 0 152873 -513.95735 -513.95735 -2.0078263e-09 -1.9135775e-09 -1.1568972e-08 7.459071e-09 -513.95735 0 Loop time of 0.944097 on 1 procs for 574 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.956448292 -513.957349667 -513.957349667 Force two-norm initial, final = 0.302709 1.91934e-11 Force max component initial, final = 0.261733 9.20202e-12 Final line search alpha, max atom move = 1 9.20202e-12 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81386 | 0.81386 | 0.81386 | 0.0 | 86.20 Neigh | 0.039741 | 0.039741 | 0.039741 | 0.0 | 4.21 Comm | 0.023189 | 0.023189 | 0.023189 | 0.0 | 2.46 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.07 Other | | 0.06651 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27687 ave 27687 max 27687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27687 Ave neighs/atom = 238.681 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 : 152873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152873 -513.95569 -513.95569 15.319421 25.661707 -8.7329206 29.029477 -513.95569 0 152900 -513.95573 -513.95573 4.5751802 3.2208186 7.0819461 3.422776 -513.95573 0 153000 -513.95575 -513.95575 1.8375894 3.0667366 -5.6503846 8.0964161 -513.95575 0 153100 -513.95575 -513.95575 0.1200906 2.8455742 -2.4364514 -0.04885105 -513.95575 0 153200 -513.95575 -513.95575 0.61605964 -1.3081492 2.537668 0.61866012 -513.95575 0 153300 -513.95575 -513.95575 0.054138177 -0.48647144 0.46611753 0.18276845 -513.95575 0 153400 -513.95575 -513.95575 0.040035832 0.050089857 0.069675857 0.00034178156 -513.95575 0 153500 -513.95575 -513.95575 0.006518642 -0.0092442308 -0.0047118763 0.033512033 -513.95575 0 153600 -513.95575 -513.95575 -9.1369561e-05 0.00062137223 0.0013236987 -0.0022191796 -513.95575 0 153622 -513.95575 -513.95575 -0.00017727868 0.0010090815 -0.0010374342 -0.0005034834 -513.95575 0 Loop time of 1.12999 on 1 procs for 749 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.955694783 -513.955753267 -513.955753267 Force two-norm initial, final = 0.0379359 1.32058e-06 Force max component initial, final = 0.0230902 8.2521e-07 Final line search alpha, max atom move = 1 8.2521e-07 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99722 | 0.99722 | 0.99722 | 0.0 | 88.25 Neigh | 0.026649 | 0.026649 | 0.026649 | 0.0 | 2.36 Comm | 0.027117 | 0.027117 | 0.027117 | 0.0 | 2.40 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.07 Other | | 0.07808 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27683 ave 27683 max 27683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27683 Ave neighs/atom = 238.647 Neighbor list builds = 45 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 : 153622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153622 -513.97357 -513.97357 -146.95734 -111.69064 -58.533428 -270.64796 -513.97357 0 153700 -513.97418 -513.97418 -64.854264 -95.108386 -14.265867 -85.188538 -513.97418 0 153800 -513.97422 -513.97422 -0.95107429 -1.3564619 -6.5280406 5.0312795 -513.97422 0 153900 -513.97422 -513.97422 0.25383778 -0.69810369 0.13504107 1.324576 -513.97422 0 154000 -513.97422 -513.97422 -0.15727843 -0.39961569 0.22044287 -0.29266249 -513.97422 0 154100 -513.97422 -513.97422 -7.1094177e-05 -0.002950126 0.0027160016 2.0841952e-05 -513.97422 0 154137 -513.97422 -513.97422 0.00010791119 -0.00032863514 -0.00057443317 0.0012268019 -513.97422 0 Loop time of 0.845505 on 1 procs for 515 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.973572991 -513.974220731 -513.974220731 Force two-norm initial, final = 0.247269 1.45383e-06 Force max component initial, final = 0.215281 9.75779e-07 Final line search alpha, max atom move = 1 9.75779e-07 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71991 | 0.71991 | 0.71991 | 0.0 | 85.15 Neigh | 0.045102 | 0.045102 | 0.045102 | 0.0 | 5.33 Comm | 0.021762 | 0.021762 | 0.021762 | 0.0 | 2.57 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 0.07 Other | | 0.05805 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27699 ave 27699 max 27699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27699 Ave neighs/atom = 238.784 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 : 154137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154137 -514.01297 -514.01297 -294.38206 -220.19436 -105.42029 -557.53154 -514.01297 0 154200 -514.01527 -514.01527 27.832996 -0.0033500035 58.873362 24.628976 -514.01527 0 154300 -514.01548 -514.01548 -3.9679934 3.3578674 -11.892939 -3.3689083 -514.01548 0 154400 -514.01549 -514.01549 -1.0886056 -0.38025769 1.2071296 -4.0926887 -514.01549 0 154500 -514.01549 -514.01549 -0.84790995 -0.025541315 -1.9089353 -0.60925322 -514.01549 0 154600 -514.01549 -514.01549 -0.15548777 -0.49777196 0.043729965 -0.012421311 -514.01549 0 154681 -514.01549 -514.01549 0.01285788 0.013046768 0.015208468 0.010318403 -514.01549 0 Loop time of 0.914468 on 1 procs for 544 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.012967361 -514.015491733 -514.015491733 Force two-norm initial, final = 0.503184 2.87958e-05 Force max component initial, final = 0.443353 1.20875e-05 Final line search alpha, max atom move = 1 1.20875e-05 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75833 | 0.75833 | 0.75833 | 0.0 | 82.93 Neigh | 0.070491 | 0.070491 | 0.070491 | 0.0 | 7.71 Comm | 0.023911 | 0.023911 | 0.023911 | 0.0 | 2.61 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.06 Other | | 0.06104 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27715 ave 27715 max 27715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27715 Ave neighs/atom = 238.922 Neighbor list builds = 116 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154681 -514.07911 -514.07911 -411.93212 -269.30278 -146.29995 -820.19363 -514.07911 0 154700 -514.08289 -514.08289 268.23126 260.65495 341.21517 202.82365 -514.08289 0 154800 -514.08427 -514.08427 5.4710553 -11.676207 7.0069042 21.082469 -514.08427 0 154900 -514.0843 -514.0843 1.8286961 0.12980568 4.777169 0.57911356 -514.0843 0 155000 -514.08431 -514.08431 1.9206201 1.5585843 3.1697565 1.0335194 -514.08431 0 155100 -514.08431 -514.08431 -0.010719944 0.03122407 0.014762983 -0.078146883 -514.08431 0 155200 -514.08431 -514.08431 0.036134942 0.046866629 0.028256774 0.033281423 -514.08431 0 155300 -514.08431 -514.08431 5.4155377e-05 0.00038613603 -0.00035094463 0.00012727473 -514.08431 0 155400 -514.08431 -514.08431 -8.7974323e-07 -2.0507911e-06 -3.0618397e-06 2.4734012e-06 -514.08431 0 155500 -514.08431 -514.08431 -9.0733139e-08 -8.3471205e-08 -1.2479577e-07 -6.3932444e-08 -514.08431 0 155522 -514.08431 -514.08431 1.5341738e-08 1.3439028e-08 1.9725221e-08 1.2860965e-08 -514.08431 0 Loop time of 1.36117 on 1 procs for 841 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 = -514.079111609 -514.084309995 -514.084309995 Force two-norm initial, final = 0.725199 2.93361e-11 Force max component initial, final = 0.65186 1.56656e-11 Final line search alpha, max atom move = 1 1.56656e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1688 | 1.1688 | 1.1688 | 0.0 | 85.86 Neigh | 0.063645 | 0.063645 | 0.063645 | 0.0 | 4.68 Comm | 0.034 | 0.034 | 0.034 | 0.0 | 2.50 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.02 Modify | 0.00084448 | 0.00084448 | 0.00084448 | 0.0 | 0.06 Other | | 0.09371 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27739 ave 27739 max 27739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27739 Ave neighs/atom = 239.129 Neighbor list builds = 101 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 : 155522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155522 -514.17753 -514.17753 -497.56352 -255.62948 -176.07933 -1060.9817 -514.17753 0 155600 -514.18522 -514.18522 29.869827 24.721677 -24.340427 89.228231 -514.18522 0 155700 -514.18562 -514.18562 -9.8233445 -20.030736 -5.9576607 -3.4816373 -514.18562 0 155800 -514.18563 -514.18563 0.16226777 -3.5370781 1.0900883 2.9337931 -514.18563 0 155900 -514.18563 -514.18563 -0.27956791 -0.35430122 -0.22383846 -0.26056405 -514.18563 0 156000 -514.18563 -514.18563 -0.011866069 -0.011690554 -0.020526394 -0.0033812582 -514.18563 0 156100 -514.18563 -514.18563 -0.00032653455 -0.00070192694 -0.00068049374 0.00040281704 -514.18563 0 156200 -514.18563 -514.18563 -1.2802664e-05 -7.55908e-05 -1.8043517e-05 5.5226325e-05 -514.18563 0 156300 -514.18563 -514.18563 -9.1781691e-08 1.9508505e-06 -2.0460842e-06 -1.8011132e-07 -514.18563 0 156400 -514.18563 -514.18563 -1.4659941e-09 4.2242493e-08 -4.4981986e-08 -1.6584898e-09 -514.18563 0 156409 -514.18563 -514.18563 2.8328025e-09 -3.5072249e-09 3.9640102e-09 8.0416222e-09 -514.18563 0 Loop time of 1.43373 on 1 procs for 887 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.177525851 -514.18563405 -514.18563405 Force two-norm initial, final = 0.917344 1.32026e-11 Force max component initial, final = 0.84258 6.38526e-12 Final line search alpha, max atom move = 1 6.38526e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2126 | 1.2126 | 1.2126 | 0.0 | 84.57 Neigh | 0.086564 | 0.086564 | 0.086564 | 0.0 | 6.04 Comm | 0.036772 | 0.036772 | 0.036772 | 0.0 | 2.56 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.02 Modify | 0.00090718 | 0.00090718 | 0.00090718 | 0.0 | 0.06 Other | | 0.09669 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27789 ave 27789 max 27789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27789 Ave neighs/atom = 239.56 Neighbor list builds = 142 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 : 156409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156409 -514.31213 -514.31213 -558.41801 -201.71816 -192.72219 -1280.8137 -514.31213 0 156500 -514.32275 -514.32275 -23.756669 -91.317565 27.061947 -7.0143886 -514.32275 0 156600 -514.32283 -514.32283 1.7799472 4.7277847 1.4326054 -0.82054863 -514.32283 0 156700 -514.32284 -514.32284 0.29862727 4.517621 3.2129757 -6.8347149 -514.32284 0 156800 -514.32284 -514.32284 -0.093754671 -0.073792508 -0.045008966 -0.16246254 -514.32284 0 156900 -514.32284 -514.32284 -0.0076682811 0.0051643899 -0.0058791293 -0.022290104 -514.32284 0 157000 -514.32284 -514.32284 -0.00081140458 0.00099216382 5.2464e-06 -0.003431624 -514.32284 0 157100 -514.32284 -514.32284 -1.4327738e-05 3.9353329e-05 2.2201326e-06 -8.4556677e-05 -514.32284 0 157200 -514.32284 -514.32284 8.9185363e-09 -1.1286173e-07 1.3104896e-07 8.5683844e-09 -514.32284 0 157257 -514.32284 -514.32284 1.952742e-08 2.5160566e-09 4.2243007e-08 1.3823196e-08 -514.32284 0 Loop time of 1.35311 on 1 procs for 848 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 = -514.312134958 -514.322842894 -514.322842894 Force two-norm initial, final = 1.08858 4.36993e-11 Force max component initial, final = 1.01624 3.34886e-11 Final line search alpha, max atom move = 1 3.34886e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1635 | 1.1635 | 1.1635 | 0.0 | 85.99 Neigh | 0.062181 | 0.062181 | 0.062181 | 0.0 | 4.60 Comm | 0.033939 | 0.033939 | 0.033939 | 0.0 | 2.51 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Modify | 0.00090885 | 0.00090885 | 0.00090885 | 0.0 | 0.07 Other | | 0.09239 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27836 ave 27836 max 27836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27836 Ave neighs/atom = 239.966 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 : 157257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157257 -514.48354 -514.48354 -585.00058 -114.492 -190.99853 -1449.5112 -514.48354 0 157300 -514.49462 -514.49462 117.99916 198.47691 45.497957 110.02261 -514.49462 0 157400 -514.49576 -514.49576 -3.4867043 -3.6417775 -3.4675514 -3.3507841 -514.49576 0 157500 -514.49577 -514.49577 1.0473884 0.14221858 1.9564906 1.0434559 -514.49577 0 157600 -514.49577 -514.49577 0.5970803 0.60229575 1.1877674 0.0011777956 -514.49577 0 157700 -514.49577 -514.49577 -0.059532512 -0.17041656 -0.26280074 0.25461976 -514.49577 0 157800 -514.49577 -514.49577 0.00072297911 0.0016056876 -9.3369675e-05 0.00065661942 -514.49577 0 157849 -514.49577 -514.49577 -0.00010355097 0.0013667141 -0.00088654843 -0.0007908186 -514.49577 0 Loop time of 0.978547 on 1 procs for 592 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.483538957 -514.495769173 -514.495769173 Force two-norm initial, final = 1.21811 1.45625e-06 Force max component initial, final = 1.14899 1.0823e-06 Final line search alpha, max atom move = 1 1.0823e-06 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83173 | 0.83173 | 0.83173 | 0.0 | 85.00 Neigh | 0.054061 | 0.054061 | 0.054061 | 0.0 | 5.52 Comm | 0.025015 | 0.025015 | 0.025015 | 0.0 | 2.56 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00061965 | 0.00061965 | 0.00061965 | 0.0 | 0.06 Other | | 0.06699 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27882 ave 27882 max 27882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27882 Ave neighs/atom = 240.362 Neighbor list builds = 90 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 : 157849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157849 -514.68684 -514.68684 -573.08313 -12.339454 -168.44356 -1538.4664 -514.68684 0 157900 -514.6977 -514.6977 -42.755307 -190.4014 36.415335 25.72014 -514.6977 0 158000 -514.69904 -514.69904 -25.804346 19.737619 -93.458332 -3.6923246 -514.69904 0 158100 -514.69911 -514.69911 11.391338 3.6807263 10.283156 20.210131 -514.69911 0 158200 -514.69912 -514.69912 2.1505452 2.3068951 2.557503 1.5872375 -514.69912 0 158300 -514.69912 -514.69912 0.0081461294 1.3292665 -1.5691258 0.26429774 -514.69912 0 158400 -514.69912 -514.69912 -0.0043911894 -0.077741512 0.038443263 0.02612468 -514.69912 0 158500 -514.69912 -514.69912 -8.6982863e-05 -0.00053660599 0.00060752758 -0.00033187018 -514.69912 0 158600 -514.69912 -514.69912 -5.5616225e-08 -1.2397066e-07 -1.9056933e-07 1.4769131e-07 -514.69912 0 158676 -514.69912 -514.69912 -6.3638572e-07 -4.2729004e-07 -6.0111094e-07 -8.8075618e-07 -514.69912 0 Loop time of 1.38835 on 1 procs for 827 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.68683837 -514.699120033 -514.699120033 Force two-norm initial, final = 1.28579 9.10692e-10 Force max component initial, final = 1.21837 6.97489e-10 Final line search alpha, max atom move = 1 6.97489e-10 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1477 | 1.1477 | 1.1477 | 0.0 | 82.66 Neigh | 0.10997 | 0.10997 | 0.10997 | 0.0 | 7.92 Comm | 0.036849 | 0.036849 | 0.036849 | 0.0 | 2.65 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00089788 | 0.00089788 | 0.00089788 | 0.0 | 0.06 Other | | 0.09278 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27902 ave 27902 max 27902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27902 Ave neighs/atom = 240.534 Neighbor list builds = 175 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 : 158676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158676 -514.91167 -514.91167 -529.23626 74.427955 -126.19634 -1535.9404 -514.91167 0 158700 -514.92068 -514.92068 -131.14686 -232.78238 -135.95811 -24.700098 -514.92068 0 158800 -514.92264 -514.92264 -11.970209 -14.905027 -9.1889535 -11.816647 -514.92264 0 158900 -514.92271 -514.92271 2.5144494 4.9444918 1.0359683 1.5628882 -514.92271 0 159000 -514.92271 -514.92271 1.1027119 2.4802626 0.68765907 0.14021413 -514.92271 0 159100 -514.92271 -514.92271 1.1603318 1.0466515 -0.68476117 3.119105 -514.92271 0 159200 -514.92271 -514.92271 0.0056812874 0.0069602331 0.0028028541 0.007280775 -514.92271 0 159300 -514.92271 -514.92271 0.00031050946 -0.00202242 0.00055935238 0.002394596 -514.92271 0 159320 -514.92271 -514.92271 4.1728999e-05 1.4159119e-05 0.00021226054 -0.00010123266 -514.92271 0 Loop time of 1.03386 on 1 procs for 644 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.91167411 -514.922708324 -514.922708324 Force two-norm initial, final = 1.28237 2.06969e-07 Force max component initial, final = 1.21537 1.67867e-07 Final line search alpha, max atom move = 1 1.67867e-07 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87018 | 0.87018 | 0.87018 | 0.0 | 84.17 Neigh | 0.068192 | 0.068192 | 0.068192 | 0.0 | 6.60 Comm | 0.026493 | 0.026493 | 0.026493 | 0.0 | 2.56 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 0.07 Other | | 0.06816 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27936 ave 27936 max 27936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27936 Ave neighs/atom = 240.828 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 : 159320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159320 -515.14392 -515.14392 -459.88145 126.38481 -62.189914 -1443.8392 -515.14392 0 159400 -515.15269 -515.15269 -6.4636556 4.0890057 -4.506544 -18.973429 -515.15269 0 159500 -515.15287 -515.15287 -3.3636188 -7.0800374 2.3606057 -5.3714247 -515.15287 0 159600 -515.15287 -515.15287 0.22643167 -1.67089 -0.26704233 2.6172273 -515.15287 0 159700 -515.15287 -515.15287 -0.14993827 -0.88052647 0.1377688 0.29294286 -515.15287 0 159800 -515.15287 -515.15287 -4.6985509e-06 -0.0028090473 0.001300939 0.0014940126 -515.15287 0 159900 -515.15287 -515.15287 -5.483278e-07 3.2240514e-08 -5.3410382e-06 3.6638143e-06 -515.15287 0 160000 -515.15287 -515.15287 -2.7982347e-09 5.1663041e-08 -9.1028594e-08 3.0970849e-08 -515.15287 0 160021 -515.15287 -515.15287 9.05298e-09 1.1975807e-08 7.8056005e-09 7.3775323e-09 -515.15287 0 Loop time of 1.09884 on 1 procs for 701 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.14392488 -515.152874362 -515.152874362 Force two-norm initial, final = 1.20688 1.63313e-11 Force max component initial, final = 1.14172 9.46314e-12 Final line search alpha, max atom move = 1 9.46314e-12 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9363 | 0.9363 | 0.9363 | 0.0 | 85.21 Neigh | 0.059861 | 0.059861 | 0.059861 | 0.0 | 5.45 Comm | 0.027873 | 0.027873 | 0.027873 | 0.0 | 2.54 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 0.07 Other | | 0.07393 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27948 ave 27948 max 27948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27948 Ave neighs/atom = 240.931 Neighbor list builds = 98 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 160021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160021 -515.36803 -515.36803 -377.22586 128.00705 20.653006 -1280.3376 -515.36803 0 160100 -515.37448 -515.37448 7.8310074 41.890922 -22.406232 4.0083318 -515.37448 0 160200 -515.37462 -515.37462 7.3788256 5.8890544 9.086489 7.1609336 -515.37462 0 160300 -515.37463 -515.37463 0.27299771 0.12027327 -0.012605103 0.71132495 -515.37463 0 160400 -515.37463 -515.37463 0.0070292411 -0.077021954 -0.096707031 0.19481671 -515.37463 0 160500 -515.37463 -515.37463 0.013244521 -0.0009292838 -0.070042046 0.11070489 -515.37463 0 160600 -515.37463 -515.37463 0.004394713 -0.033305773 0.013237409 0.033252503 -515.37463 0 160700 -515.37463 -515.37463 0.0030674196 0.0031625792 -0.0039849091 0.010024589 -515.37463 0 160765 -515.37463 -515.37463 0.028922626 0.083090871 -0.018052526 0.021729532 -515.37463 0 Loop time of 1.18322 on 1 procs for 744 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 = -515.368032822 -515.374626779 -515.374626779 Force two-norm initial, final = 1.07217 6.94971e-05 Force max component initial, final = 1.01192 6.5634e-05 Final line search alpha, max atom move = 1 6.5634e-05 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0111 | 1.0111 | 1.0111 | 0.0 | 85.45 Neigh | 0.05939 | 0.05939 | 0.05939 | 0.0 | 5.02 Comm | 0.030618 | 0.030618 | 0.030618 | 0.0 | 2.59 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.07 Other | | 0.0812 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27948 ave 27948 max 27948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27948 Ave neighs/atom = 240.931 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 : 160765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160765 -515.56951 -515.56951 -294.56249 74.216747 115.34666 -1073.2509 -515.56951 0 160800 -515.57371 -515.57371 -7.6406009 53.976339 -39.124579 -37.773563 -515.57371 0 160900 -515.57392 -515.57392 -2.0507107 -9.3999921 0.0065900214 3.2412699 -515.57392 0 161000 -515.57392 -515.57392 0.44902026 0.019531622 0.84909516 0.478434 -515.57392 0 161100 -515.57392 -515.57392 0.11520598 0.014900555 0.17115726 0.15956014 -515.57392 0 161200 -515.57392 -515.57392 -0.0008758296 -0.00081645726 -0.00095020497 -0.00086082657 -515.57392 0 161300 -515.57392 -515.57392 -4.487391e-06 6.7551516e-05 -0.00018951912 0.00010850543 -515.57392 0 161400 -515.57392 -515.57392 -2.2592851e-06 -3.1828504e-06 -1.3334004e-06 -2.2616044e-06 -515.57392 0 161474 -515.57392 -515.57392 8.2824057e-10 7.8872953e-09 4.289708e-09 -9.6922816e-09 -515.57392 0 Loop time of 1.09089 on 1 procs for 709 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 = -515.569510162 -515.573923806 -515.573923806 Force two-norm initial, final = 0.902589 1.08871e-11 Force max component initial, final = 0.847932 7.6587e-12 Final line search alpha, max atom move = 1 7.6587e-12 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94269 | 0.94269 | 0.94269 | 0.0 | 86.41 Neigh | 0.044453 | 0.044453 | 0.044453 | 0.0 | 4.07 Comm | 0.027183 | 0.027183 | 0.027183 | 0.0 | 2.49 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.06 Other | | 0.07571 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27954 ave 27954 max 27954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27954 Ave neighs/atom = 240.983 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 : 161474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161474 -515.73679 -515.73679 -218.60479 -27.108664 214.61605 -843.32175 -515.73679 0 161500 -515.73921 -515.73921 -20.577936 163.81584 -217.23477 -8.3148722 -515.73921 0 161600 -515.73942 -515.73942 13.353636 40.971756 9.1413059 -10.052154 -515.73942 0 161700 -515.73942 -515.73942 -0.03188282 0.19373826 -0.046704116 -0.2426826 -515.73942 0 161800 -515.73942 -515.73942 -0.15146195 -0.058497728 -0.22365622 -0.17223191 -515.73942 0 161900 -515.73942 -515.73942 -6.3782634e-05 -0.00042891602 0.00027952904 -4.196092e-05 -515.73942 0 162000 -515.73942 -515.73942 1.9722537e-07 1.2269379e-06 1.4206303e-06 -2.0558921e-06 -515.73942 0 162065 -515.73942 -515.73942 -4.1513321e-09 6.7427892e-09 -1.1673223e-08 -7.5235624e-09 -515.73942 0 Loop time of 0.962818 on 1 procs for 591 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.736786774 -515.739420229 -515.739420229 Force two-norm initial, final = 0.72553 2.27152e-11 Force max component initial, final = 0.666105 9.21791e-12 Final line search alpha, max atom move = 1 9.21791e-12 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81789 | 0.81789 | 0.81789 | 0.0 | 84.95 Neigh | 0.053098 | 0.053098 | 0.053098 | 0.0 | 5.51 Comm | 0.024545 | 0.024545 | 0.024545 | 0.0 | 2.55 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.07 Other | | 0.06651 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27920 ave 27920 max 27920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27920 Ave neighs/atom = 240.69 Neighbor list builds = 71 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162065 -515.86215 -515.86215 -152.34011 -159.98685 309.09678 -606.13026 -515.86215 0 162100 -515.86341 -515.86341 -26.607894 24.644873 -80.50639 -23.962166 -515.86341 0 162200 -515.8635 -515.8635 0.23240384 1.5870794 -1.4027097 0.51284181 -515.8635 0 162300 -515.8635 -515.8635 -0.22904994 -0.28660749 -0.50080242 0.1002601 -515.8635 0 162400 -515.8635 -515.8635 0.012705931 0.015957965 0.01225865 0.0099011774 -515.8635 0 162500 -515.8635 -515.8635 5.3054556e-05 4.4903248e-05 4.18533e-05 7.240712e-05 -515.8635 0 162585 -515.8635 -515.8635 -4.4969891e-09 -1.143878e-08 -7.5286654e-10 -1.2993204e-09 -515.8635 0 Loop time of 0.797035 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 = -515.862152374 -515.863499058 -515.863499058 Force two-norm initial, final = 0.577203 1.27601e-11 Force max component initial, final = 0.478677 9.03282e-12 Final line search alpha, max atom move = 1 9.03282e-12 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69567 | 0.69567 | 0.69567 | 0.0 | 87.28 Neigh | 0.026077 | 0.026077 | 0.026077 | 0.0 | 3.27 Comm | 0.019421 | 0.019421 | 0.019421 | 0.0 | 2.44 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.07 Other | | 0.05517 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27921 ave 27921 max 27921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27921 Ave neighs/atom = 240.698 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 : 162585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162585 -515.94218 -515.94218 -96.368051 -303.18933 390.67176 -376.58658 -515.94218 0 162600 -515.94264 -515.94264 16.367171 2.1844095 -12.569598 59.486703 -515.94264 0 162700 -515.94273 -515.94273 -2.21432 -2.6296624 0.71207925 -4.7253769 -515.94273 0 162800 -515.94273 -515.94273 0.0300072 0.049887682 0.12211385 -0.08197993 -515.94273 0 162900 -515.94273 -515.94273 -0.0035151904 0.0016381398 -0.0027603918 -0.0094233193 -515.94273 0 163000 -515.94273 -515.94273 -1.5847793e-07 6.8274012e-06 6.3595923e-06 -1.3662427e-05 -515.94273 0 163099 -515.94273 -515.94273 1.7854152e-08 4.5840922e-08 3.3610018e-09 4.3605313e-09 -515.94273 0 Loop time of 0.826266 on 1 procs for 514 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 = -515.942176306 -515.942730275 -515.942730275 Force two-norm initial, final = 0.50226 3.93182e-11 Force max component initial, final = 0.308492 3.62003e-11 Final line search alpha, max atom move = 1 3.62003e-11 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71403 | 0.71403 | 0.71403 | 0.0 | 86.42 Neigh | 0.033995 | 0.033995 | 0.033995 | 0.0 | 4.11 Comm | 0.020555 | 0.020555 | 0.020555 | 0.0 | 2.49 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.07 Other | | 0.05699 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27885 ave 27885 max 27885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27885 Ave neighs/atom = 240.388 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 : 163099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163099 -515.97765 -515.97765 -49.661962 -434.04433 452.7229 -167.66446 -515.97765 0 163100 -515.97773 -515.97773 81.321638 57.97342 75.901549 110.08995 -515.97773 0 163200 -515.97783 -515.97783 3.1830439 2.3832757 4.0515405 3.1143153 -515.97783 0 163300 -515.97783 -515.97783 0.44423852 -0.49788897 1.3040419 0.52656266 -515.97783 0 163400 -515.97783 -515.97783 0.22299904 0.49521613 -0.29151857 0.46529957 -515.97783 0 163500 -515.97783 -515.97783 0.0018939684 0.0024383209 0.012972673 -0.0097290885 -515.97783 0 163594 -515.97783 -515.97783 0.0003559156 0.0024302375 0.00055561895 -0.0019181096 -515.97783 0 Loop time of 0.782225 on 1 procs for 495 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.977647721 -515.977829179 -515.977829179 Force two-norm initial, final = 0.51494 4.89847e-06 Force max component initial, final = 0.357468 1.91924e-06 Final line search alpha, max atom move = 1 1.91924e-06 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70045 | 0.70045 | 0.70045 | 0.0 | 89.55 Neigh | 0.0056932 | 0.0056932 | 0.0056932 | 0.0 | 0.73 Comm | 0.018293 | 0.018293 | 0.018293 | 0.0 | 2.34 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.07 Other | | 0.05714 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27891 ave 27891 max 27891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27891 Ave neighs/atom = 240.44 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 : 163594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163594 -515.97305 -515.97305 -9.5952474 -532.47934 491.106 12.587597 -515.97305 0 163600 -515.97316 -515.97316 -8.8308404 0.44275782 -15.552747 -11.382532 -515.97316 0 163700 -515.97316 -515.97316 -1.094965 0.2424621 -1.7107509 -1.8166063 -515.97316 0 163800 -515.97316 -515.97316 0.001345235 -0.0016532693 0.01861382 -0.012924845 -515.97316 0 163810 -515.97316 -515.97316 -0.20920416 -0.22437672 -0.15249524 -0.25074051 -515.97316 0 Loop time of 0.346344 on 1 procs for 216 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.973046919 -515.973158387 -515.973158387 Force two-norm initial, final = 0.572209 0.000294821 Force max component initial, final = 0.420432 0.000197976 Final line search alpha, max atom move = 1 0.000197976 Iterations, force evaluations = 216 432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30833 | 0.30833 | 0.30833 | 0.0 | 89.02 Neigh | 0.0048378 | 0.0048378 | 0.0048378 | 0.0 | 1.40 Comm | 0.0080366 | 0.0080366 | 0.0080366 | 0.0 | 2.32 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.06 Other | | 0.02486 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27891 ave 27891 max 27891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27891 Ave neighs/atom = 240.44 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163810 -515.9223 -515.9223 56.678394 17.709832 -78.521349 230.8467 -515.9223 0 163900 -515.92249 -515.92249 3.6515587 2.8881653 2.3954114 5.6710993 -515.92249 0 164000 -515.92249 -515.92249 -1.1077225 -1.7948951 -1.542257 0.013984633 -515.92249 0 164100 -515.92249 -515.92249 -0.26526018 -0.043510685 -0.8051131 0.052843238 -515.92249 0 164200 -515.92249 -515.92249 -0.053952863 -0.0012957748 0.0038681926 -0.16443101 -515.92249 0 164300 -515.92249 -515.92249 -0.00028596498 0.00082098671 -0.0015649991 -0.00011388253 -515.92249 0 164400 -515.92249 -515.92249 -0.00082617831 -0.0013204633 -0.00033750367 -0.00082056792 -515.92249 0 164455 -515.92249 -515.92249 7.4910721e-06 -7.4415836e-06 1.7269201e-05 1.2645599e-05 -515.92249 0 Loop time of 0.954711 on 1 procs for 645 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.92229689 -515.922492851 -515.922492851 Force two-norm initial, final = 0.204266 3.16054e-08 Force max component initial, final = 0.18227 1.36363e-08 Final line search alpha, max atom move = 1 1.36363e-08 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84813 | 0.84813 | 0.84813 | 0.0 | 88.84 Neigh | 0.017515 | 0.017515 | 0.017515 | 0.0 | 1.83 Comm | 0.0225 | 0.0225 | 0.0225 | 0.0 | 2.36 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.06 Other | | 0.06581 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27867 ave 27867 max 27867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27867 Ave neighs/atom = 240.233 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 : 164455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164455 -515.8751 -515.8751 30.712248 -575.2205 464.9019 202.45534 -515.8751 0 164500 -515.87537 -515.87537 6.4777516 18.487078 -4.6178411 5.5640181 -515.87537 0 164600 -515.87537 -515.87537 -1.1625943 0.21091314 -2.1246534 -1.5740426 -515.87537 0 164700 -515.87537 -515.87537 0.10797822 0.18997818 0.023871968 0.1100845 -515.87537 0 164800 -515.87537 -515.87537 -0.00036024057 0.0018193431 -0.002986873 8.680818e-05 -515.87537 0 164900 -515.87537 -515.87537 -2.0970209e-07 -1.3238452e-05 8.1585817e-06 4.4507636e-06 -515.87537 0 165000 -515.87537 -515.87537 -4.0502641e-09 1.2161848e-08 -6.3870369e-09 -1.7925604e-08 -515.87537 0 165043 -515.87537 -515.87537 7.2101427e-09 5.2242756e-09 8.0323921e-09 8.3737604e-09 -515.87537 0 Loop time of 0.94971 on 1 procs for 588 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.875101981 -515.875370862 -515.875370862 Force two-norm initial, final = 0.608599 1.3947e-11 Force max component initial, final = 0.454193 6.61155e-12 Final line search alpha, max atom move = 1 6.61155e-12 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84777 | 0.84777 | 0.84777 | 0.0 | 89.27 Neigh | 0.010003 | 0.010003 | 0.010003 | 0.0 | 1.05 Comm | 0.022481 | 0.022481 | 0.022481 | 0.0 | 2.37 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 0.07 Other | | 0.06866 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27875 ave 27875 max 27875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27875 Ave neighs/atom = 240.302 Neighbor list builds = 17 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 165043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165043 -515.8055 -515.8055 68.075631 -569.19919 455.33759 318.08849 -515.8055 0 165100 -515.80596 -515.80596 15.127698 1.8762639 14.741763 28.765067 -515.80596 0 165200 -515.80597 -515.80597 -0.069192004 -0.11553046 -0.12181719 0.029771637 -515.80597 0 165300 -515.80597 -515.80597 0.023624482 -0.0062594256 0.045292385 0.031840488 -515.80597 0 165400 -515.80597 -515.80597 -7.6102243e-07 9.797551e-05 0.0002036548 -0.00030391338 -515.80597 0 165500 -515.80597 -515.80597 1.9748754e-09 -6.4173283e-08 -7.1907089e-08 1.42005e-07 -515.80597 0 165584 -515.80597 -515.80597 9.810677e-08 5.1918883e-08 1.2232317e-07 1.2007826e-07 -515.80597 0 Loop time of 0.865309 on 1 procs for 541 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.805497277 -515.805973244 -515.805973244 Force two-norm initial, final = 0.634707 1.42283e-10 Force max component initial, final = 0.449448 9.65724e-11 Final line search alpha, max atom move = 1 9.65724e-11 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75796 | 0.75796 | 0.75796 | 0.0 | 87.59 Neigh | 0.024665 | 0.024665 | 0.024665 | 0.0 | 2.85 Comm | 0.020893 | 0.020893 | 0.020893 | 0.0 | 2.41 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.01 Modify | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.07 Other | | 0.06106 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27867 ave 27867 max 27867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27867 Ave neighs/atom = 240.233 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 : 165584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165584 -515.72366 -515.72366 106.95381 -507.66851 423.4949 405.03503 -515.72366 0 165600 -515.72424 -515.72424 -11.912901 -14.138343 -14.780684 -6.8196769 -515.72424 0 165700 -515.72431 -515.72431 -1.2668842 -0.34504717 2.0612211 -5.5168264 -515.72431 0 165800 -515.72432 -515.72432 -1.6123604 -2.1844999 -1.0289887 -1.6235924 -515.72432 0 165900 -515.72432 -515.72432 -0.056466513 0.28619382 0.91896149 -1.3745549 -515.72432 0 166000 -515.72432 -515.72432 -0.13222902 -0.1338892 0.12218771 -0.38498557 -515.72432 0 166032 -515.72432 -515.72432 0.0092574215 0.0066641339 0.0052187785 0.015889352 -515.72432 0 Loop time of 0.736031 on 1 procs for 448 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 = -515.723658009 -515.724316547 -515.724316547 Force two-norm initial, final = 0.622345 2.28098e-05 Force max component initial, final = 0.400882 1.25462e-05 Final line search alpha, max atom move = 1 1.25462e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63332 | 0.63332 | 0.63332 | 0.0 | 86.05 Neigh | 0.032478 | 0.032478 | 0.032478 | 0.0 | 4.41 Comm | 0.018318 | 0.018318 | 0.018318 | 0.0 | 2.49 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.06 Other | | 0.05135 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27891 ave 27891 max 27891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27891 Ave neighs/atom = 240.44 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 : 166032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166032 -515.63946 -515.63946 145.5999 -399.16492 372.37057 463.59407 -515.63946 0 166100 -515.64022 -515.64022 -2.361456 1.5377331 -1.6956681 -6.9264331 -515.64022 0 166200 -515.64022 -515.64022 -1.0740328 -1.3740336 -0.26003603 -1.5880289 -515.64022 0 166300 -515.64022 -515.64022 0.050480726 0.11032552 0.040429712 0.00068694649 -515.64022 0 166400 -515.64022 -515.64022 -0.0035460323 -0.0030898071 -0.0038329504 -0.0037153394 -515.64022 0 166500 -515.64022 -515.64022 -1.3491885e-08 8.4830282e-08 -1.8294871e-07 5.7642776e-08 -515.64022 0 166549 -515.64022 -515.64022 1.662863e-08 -1.2295518e-08 4.5377888e-08 1.6803521e-08 -515.64022 0 Loop time of 0.82573 on 1 procs for 517 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 = -515.639459552 -515.640224268 -515.640224268 Force two-norm initial, final = 0.578114 4.15065e-11 Force max component initial, final = 0.366106 3.58346e-11 Final line search alpha, max atom move = 1 3.58346e-11 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72943 | 0.72943 | 0.72943 | 0.0 | 88.34 Neigh | 0.017434 | 0.017434 | 0.017434 | 0.0 | 2.11 Comm | 0.019543 | 0.019543 | 0.019543 | 0.0 | 2.37 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.07 Other | | 0.05862 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27919 ave 27919 max 27919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27919 Ave neighs/atom = 240.681 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 : 166549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166549 -515.56162 -515.56162 175.45243 -265.45577 305.8502 485.96285 -515.56162 0 166600 -515.56235 -515.56235 -4.4825222 0.90514902 -7.5940447 -6.7586709 -515.56235 0 166700 -515.56238 -515.56238 0.098925777 0.14073279 -0.0065207292 0.16256527 -515.56238 0 166800 -515.56238 -515.56238 0.15033944 0.18402121 0.02482297 0.24217414 -515.56238 0 166897 -515.56238 -515.56238 0.0029233251 0.0039738967 0.0023397913 0.0024562872 -515.56238 0 Loop time of 0.589219 on 1 procs for 348 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.561623167 -515.562380121 -515.562380121 Force two-norm initial, final = 0.512914 4.42284e-06 Force max component initial, final = 0.383811 3.13936e-06 Final line search alpha, max atom move = 1 3.13936e-06 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50676 | 0.50676 | 0.50676 | 0.0 | 86.01 Neigh | 0.025491 | 0.025491 | 0.025491 | 0.0 | 4.33 Comm | 0.014705 | 0.014705 | 0.014705 | 0.0 | 2.50 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.00037551 | 0.00037551 | 0.00037551 | 0.0 | 0.06 Other | | 0.04181 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27959 ave 27959 max 27959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27959 Ave neighs/atom = 241.026 Neighbor list builds = 37 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 : 166897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166897 -515.49703 -515.49703 182.63017 -144.39911 227.84163 464.44798 -515.49703 0 166900 -515.4971 -515.4971 154.65419 106.94327 1.9612825 355.058 -515.4971 0 167000 -515.49765 -515.49765 -0.31330999 1.5552539 -0.48202386 -2.01316 -515.49765 0 167100 -515.49765 -515.49765 1.4769743 2.7497085 0.49377906 1.1874353 -515.49765 0 167200 -515.49765 -515.49765 -0.23174656 0.14065807 -0.54451461 -0.29138313 -515.49765 0 167300 -515.49765 -515.49765 -0.0039880218 -0.007156803 -0.0012083672 -0.003598895 -515.49765 0 167400 -515.49765 -515.49765 -0.00036621372 -0.00037504095 -0.00023834207 -0.00048525814 -515.49765 0 167500 -515.49765 -515.49765 -5.264955e-07 -1.0667798e-06 -2.2556488e-07 -2.8714179e-07 -515.49765 0 167555 -515.49765 -515.49765 6.6201141e-09 9.032604e-09 1.0173029e-08 6.5470895e-10 -515.49765 0 Loop time of 1.05435 on 1 procs for 658 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 = -515.497026444 -515.497648216 -515.497648216 Force two-norm initial, final = 0.43597 4.65164e-11 Force max component initial, final = 0.366866 1.17207e-11 Final line search alpha, max atom move = 1 1.17207e-11 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92129 | 0.92129 | 0.92129 | 0.0 | 87.38 Neigh | 0.033864 | 0.033864 | 0.033864 | 0.0 | 3.21 Comm | 0.025498 | 0.025498 | 0.025498 | 0.0 | 2.42 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00067663 | 0.00067663 | 0.00067663 | 0.0 | 0.06 Other | | 0.07286 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27943 ave 27943 max 27943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27943 Ave neighs/atom = 240.888 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 : 167555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167555 -515.45046 -515.45046 161.9353 -58.33644 142.28892 401.85341 -515.45046 0 167600 -515.45084 -515.45084 -8.3115215 -8.4188388 -9.7020602 -6.8136655 -515.45084 0 167700 -515.45087 -515.45087 3.0088913 4.7476887 2.7762534 1.5027319 -515.45087 0 167800 -515.45087 -515.45087 -0.00033905872 -0.01211217 0.010951785 0.00014320804 -515.45087 0 167898 -515.45087 -515.45087 0.0037819983 -0.0023059145 0.0034486243 0.010203285 -515.45087 0 Loop time of 0.564527 on 1 procs for 343 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.450464098 -515.450865948 -515.450865948 Force two-norm initial, final = 0.347991 8.78488e-06 Force max component initial, final = 0.317467 8.06047e-06 Final line search alpha, max atom move = 1 8.06047e-06 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48138 | 0.48138 | 0.48138 | 0.0 | 85.27 Neigh | 0.030347 | 0.030347 | 0.030347 | 0.0 | 5.38 Comm | 0.014131 | 0.014131 | 0.014131 | 0.0 | 2.50 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00037742 | 0.00037742 | 0.00037742 | 0.0 | 0.07 Other | | 0.03822 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27933 ave 27933 max 27933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27933 Ave neighs/atom = 240.802 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 : 167898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167898 -515.42471 -515.42471 113.39382 -15.536013 52.155965 303.56152 -515.42471 0 167900 -515.42472 -515.42472 -3.4019891 7.9057523 7.5327946 -25.644514 -515.42472 0 168000 -515.42489 -515.42489 1.5398715 2.830332 3.6676107 -1.8783281 -515.42489 0 168100 -515.42489 -515.42489 0.013995822 -0.50752589 -0.0045612855 0.55407464 -515.42489 0 168200 -515.42489 -515.42489 0.0062291818 -0.14759869 -0.35125287 0.5175391 -515.42489 0 168246 -515.42489 -515.42489 -0.029286738 -0.081372016 0.092352627 -0.098840825 -515.42489 0 Loop time of 0.553317 on 1 procs for 348 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 = -515.424707964 -515.424886897 -515.424886897 Force two-norm initial, final = 0.247274 0.000148837 Force max component initial, final = 0.239845 7.80924e-05 Final line search alpha, max atom move = 1 7.80924e-05 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48037 | 0.48037 | 0.48037 | 0.0 | 86.82 Neigh | 0.020977 | 0.020977 | 0.020977 | 0.0 | 3.79 Comm | 0.013517 | 0.013517 | 0.013517 | 0.0 | 2.44 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.01 Modify | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.06 Other | | 0.03804 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5503 ave 5503 max 5503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27929 ave 27929 max 27929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27929 Ave neighs/atom = 240.767 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 : 168246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168246 -515.42074 -515.42074 47.927691 1.8953558 -38.332005 180.21972 -515.42074 0 168300 -515.42078 -515.42078 0.53612947 12.072445 -6.5799583 -3.8840982 -515.42078 0 168400 -515.42079 -515.42079 -0.0092193815 1.6365661 0.11861978 -1.782844 -515.42079 0 168500 -515.42079 -515.42079 -0.18035399 0.26588689 -0.58557999 -0.22136888 -515.42079 0 168600 -515.42079 -515.42079 -0.12321471 -0.16861499 -0.020926873 -0.18010227 -515.42079 0 168700 -515.42079 -515.42079 -0.0001632421 -0.00020071601 -0.00025950769 -2.9502612e-05 -515.42079 0 168800 -515.42079 -515.42079 -2.9877799e-06 -1.0752881e-05 3.5106499e-06 -1.721108e-06 -515.42079 0 168852 -515.42079 -515.42079 1.3538048e-08 -5.4925515e-08 3.1272383e-07 -2.1718417e-07 -515.42079 0 Loop time of 0.934615 on 1 procs for 606 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 = -515.420739988 -515.420786722 -515.420786722 Force two-norm initial, final = 0.146917 3.18546e-10 Force max component initial, final = 0.142404 2.47123e-10 Final line search alpha, max atom move = 1 2.47123e-10 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83977 | 0.83977 | 0.83977 | 0.0 | 89.85 Neigh | 0.0063567 | 0.0063567 | 0.0063567 | 0.0 | 0.68 Comm | 0.021524 | 0.021524 | 0.021524 | 0.0 | 2.30 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.07 Other | | 0.06621 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27927 ave 27927 max 27927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27927 Ave neighs/atom = 240.75 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 168852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168852 -515.43796 -515.43796 -16.744637 25.816555 -125.17869 49.128225 -515.43796 0 168900 -515.43802 -515.43802 -1.839266 -1.8058682 -1.6312793 -2.0806505 -515.43802 0 169000 -515.43802 -515.43802 -0.2639266 0.91782674 -1.8556008 0.14599428 -515.43802 0 169100 -515.43802 -515.43802 -0.011259717 0.062022022 -0.13571249 0.039911316 -515.43802 0 169200 -515.43802 -515.43802 -0.010732601 0.062690773 -0.068221766 -0.026666809 -515.43802 0 169263 -515.43802 -515.43802 0.012705647 0.040111024 -0.010429393 0.0084353098 -515.43802 0 Loop time of 0.636953 on 1 procs for 411 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.437963232 -515.438019924 -515.438019924 Force two-norm initial, final = 0.116565 3.46192e-05 Force max component initial, final = 0.0989162 3.16949e-05 Final line search alpha, max atom move = 1 3.16949e-05 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57199 | 0.57199 | 0.57199 | 0.0 | 89.80 Neigh | 0.00476 | 0.00476 | 0.00476 | 0.0 | 0.75 Comm | 0.014826 | 0.014826 | 0.014826 | 0.0 | 2.33 Output | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.01 Modify | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.06 Other | | 0.04487 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27943 ave 27943 max 27943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27943 Ave neighs/atom = 240.888 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 : 169263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169263 -515.47439 -515.47439 -65.203914 82.793775 -205.28874 -73.116779 -515.47439 0 169300 -515.47457 -515.47457 1.3260287 2.3814827 1.2441461 0.35245735 -515.47457 0 169400 -515.47457 -515.47457 1.3126695 2.9797821 1.1045004 -0.1462742 -515.47457 0 169500 -515.47457 -515.47457 0.028890073 0.041638449 0.065706059 -0.020674289 -515.47457 0 169538 -515.47457 -515.47457 0.00040331394 -0.0047149875 -0.0023220449 0.0082469742 -515.47457 0 Loop time of 0.428496 on 1 procs for 275 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 = -515.474385519 -515.474570173 -515.474570173 Force two-norm initial, final = 0.198058 1.54563e-05 Force max component initial, final = 0.162217 6.51647e-06 Final line search alpha, max atom move = 1 6.51647e-06 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3844 | 0.3844 | 0.3844 | 0.0 | 89.71 Neigh | 0.0038111 | 0.0038111 | 0.0038111 | 0.0 | 0.89 Comm | 0.0098231 | 0.0098231 | 0.0098231 | 0.0 | 2.29 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.07 Other | | 0.03011 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27959 ave 27959 max 27959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27959 Ave neighs/atom = 241.026 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 : 169538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169538 -515.52656 -515.52656 -93.633964 173.68753 -278.26681 -176.32261 -515.52656 0 169600 -515.52691 -515.52691 5.6549014 11.212759 3.8117146 1.9402306 -515.52691 0 169700 -515.52692 -515.52692 2.7849541 1.3660188 1.3754694 5.6133741 -515.52692 0 169800 -515.52692 -515.52692 -0.83682051 -1.7329288 -0.8695381 0.092005348 -515.52692 0 169900 -515.52692 -515.52692 -0.90732948 -0.79999115 -1.3639583 -0.55803895 -515.52692 0 170000 -515.52692 -515.52692 2.7812937e-05 0.00030272702 0.00076018006 -0.00097946827 -515.52692 0 170100 -515.52692 -515.52692 -3.361639e-06 -4.2888563e-06 1.1656341e-05 -1.7452402e-05 -515.52692 0 170200 -515.52692 -515.52692 -2.0318185e-07 -3.5546551e-07 2.0064091e-07 -4.5472096e-07 -515.52692 0 170287 -515.52692 -515.52692 -2.7510645e-08 -7.808019e-08 -2.6530138e-08 2.2078394e-08 -515.52692 0 Loop time of 1.2051 on 1 procs for 749 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 = -515.526559247 -515.526918575 -515.526918575 Force two-norm initial, final = 0.309084 6.77126e-11 Force max component initial, final = 0.219871 6.16844e-11 Final line search alpha, max atom move = 1 6.16844e-11 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0758 | 1.0758 | 1.0758 | 0.0 | 89.27 Neigh | 0.016419 | 0.016419 | 0.016419 | 0.0 | 1.36 Comm | 0.027626 | 0.027626 | 0.027626 | 0.0 | 2.29 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.07 Other | | 0.0843 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27989 ave 27989 max 27989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27989 Ave neighs/atom = 241.284 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 : 170287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170287 -515.58939 -515.58939 -101.98306 286.14858 -342.29787 -249.79991 -515.58939 0 170300 -515.58981 -515.58981 -30.686724 25.060157 -46.026673 -71.093655 -515.58981 0 170400 -515.58989 -515.58989 1.3612381 1.3386521 1.4338946 1.3111677 -515.58989 0 170500 -515.58989 -515.58989 -0.58510325 -0.32203937 -0.69711892 -0.73615145 -515.58989 0 170600 -515.58989 -515.58989 -0.014738811 0.45574941 -0.2246337 -0.27533215 -515.58989 0 170700 -515.58989 -515.58989 0.0031770431 -0.005707887 0.046142458 -0.030903442 -515.58989 0 170782 -515.58989 -515.58989 0.00074830182 0.0017576398 0.0014063258 -0.00091906014 -515.58989 0 Loop time of 0.818516 on 1 procs for 495 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.589392658 -515.589892225 -515.589892225 Force two-norm initial, final = 0.417605 1.9288e-06 Force max component initial, final = 0.270442 1.38835e-06 Final line search alpha, max atom move = 1 1.38835e-06 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71475 | 0.71475 | 0.71475 | 0.0 | 87.32 Neigh | 0.026791 | 0.026791 | 0.026791 | 0.0 | 3.27 Comm | 0.019689 | 0.019689 | 0.019689 | 0.0 | 2.41 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.06 Other | | 0.05662 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28009 ave 28009 max 28009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28009 Ave neighs/atom = 241.457 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 : 170782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170782 -515.65598 -515.65598 -95.294356 393.20847 -394.37861 -284.71292 -515.65598 0 170800 -515.65647 -515.65647 16.043511 18.432785 3.9351745 25.762573 -515.65647 0 170900 -515.65652 -515.65652 1.3340405 0.2904231 7.8614579 -4.1497593 -515.65652 0 171000 -515.65652 -515.65652 0.7629634 1.4924065 2.1149429 -1.3184592 -515.65652 0 171100 -515.65652 -515.65652 0.16420233 0.027939861 -0.11704455 0.58171168 -515.65652 0 171200 -515.65652 -515.65652 0.0012811078 0.00064017477 0.01081047 -0.0076073212 -515.65652 0 171286 -515.65652 -515.65652 0.00021101055 -7.6518932e-05 0.0012969659 -0.00058741531 -515.65652 0 Loop time of 0.831921 on 1 procs for 504 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.655979625 -515.656523935 -515.656523935 Force two-norm initial, final = 0.505195 1.46236e-06 Force max component initial, final = 0.311561 1.02468e-06 Final line search alpha, max atom move = 1 1.02468e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72807 | 0.72807 | 0.72807 | 0.0 | 87.52 Neigh | 0.024864 | 0.024864 | 0.024864 | 0.0 | 2.99 Comm | 0.020406 | 0.020406 | 0.020406 | 0.0 | 2.45 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.07 Other | | 0.05792 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27997 ave 27997 max 27997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27997 Ave neighs/atom = 241.353 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 : 171286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171286 -515.7178 -515.7178 -75.369428 478.45192 -430.62566 -273.93454 -515.7178 0 171300 -515.7182 -515.7182 109.31581 58.687683 142.98752 126.27224 -515.7182 0 171400 -515.71827 -515.71827 -0.25394948 -0.23744338 -0.58116647 0.05676141 -515.71827 0 171500 -515.71827 -515.71827 -0.52752873 -0.18977637 -0.43006958 -0.96274023 -515.71827 0 171600 -515.71827 -515.71827 -0.19765403 0.11810611 0.010808319 -0.72187653 -515.71827 0 171700 -515.71827 -515.71827 0.0003548672 0.00079780648 0.00042727631 -0.0001604812 -515.71827 0 171800 -515.71827 -515.71827 -1.6998752e-06 -7.6258815e-07 -2.0473452e-06 -2.2896923e-06 -515.71827 0 171900 -515.71827 -515.71827 -4.6729918e-10 -6.644608e-09 1.8961601e-08 -1.371889e-08 -515.71827 0 171946 -515.71827 -515.71827 -1.5745675e-08 3.6101869e-08 -3.297992e-08 -5.0358975e-08 -515.71827 0 Loop time of 1.02795 on 1 procs for 660 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 = -515.71779639 -515.71826599 -515.71826599 Force two-norm initial, final = 0.560206 5.64126e-11 Force max component initial, final = 0.377945 3.9782e-11 Final line search alpha, max atom move = 1 3.9782e-11 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91299 | 0.91299 | 0.91299 | 0.0 | 88.82 Neigh | 0.020452 | 0.020452 | 0.020452 | 0.0 | 1.99 Comm | 0.023687 | 0.023687 | 0.023687 | 0.0 | 2.30 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00066638 | 0.00066638 | 0.00066638 | 0.0 | 0.06 Other | | 0.06999 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27993 ave 27993 max 27993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27993 Ave neighs/atom = 241.319 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 : 171946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171946 -515.76536 -515.76536 -44.950909 527.81035 -447.39442 -215.26865 -515.76536 0 172000 -515.76565 -515.76565 -4.5239407 -6.8210852 -8.7346203 1.9838834 -515.76565 0 172100 -515.76567 -515.76567 0.052701881 -0.3752593 -0.57746303 1.110828 -515.76567 0 172200 -515.76567 -515.76567 0.027100882 1.0726272 -0.086319209 -0.90500533 -515.76567 0 172300 -515.76567 -515.76567 0.030731655 0.023544391 0.057729363 0.010921212 -515.76567 0 172400 -515.76567 -515.76567 0.012193737 0.0083762942 0.01683246 0.011372455 -515.76567 0 172500 -515.76567 -515.76567 0.00072211823 0.00039979508 0.0010650168 0.00070154285 -515.76567 0 172600 -515.76567 -515.76567 -1.2723182e-07 -1.7182798e-07 -1.3960081e-07 -7.0266667e-08 -515.76567 0 172675 -515.76567 -515.76567 -8.5284917e-08 -7.5391809e-08 -7.2146211e-08 -1.0831673e-07 -515.76567 0 Loop time of 1.13537 on 1 procs for 729 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.765358079 -515.765665739 -515.765665739 Force two-norm initial, final = 0.576179 1.2012e-10 Force max component initial, final = 0.416904 8.55607e-11 Final line search alpha, max atom move = 1 8.55607e-11 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0078 | 1.0078 | 1.0078 | 0.0 | 88.76 Neigh | 0.023033 | 0.023033 | 0.023033 | 0.0 | 2.03 Comm | 0.026342 | 0.026342 | 0.026342 | 0.0 | 2.32 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.06 Other | | 0.07732 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28005 ave 28005 max 28005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28005 Ave neighs/atom = 241.422 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 : 172675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172675 -515.78918 -515.78918 -7.8899003 530.38462 -442.13564 -111.91868 -515.78918 0 172700 -515.78931 -515.78931 -11.777889 -15.460415 -9.7209444 -10.152309 -515.78931 0 172800 -515.78932 -515.78932 0.11819435 0.38137722 -0.38861014 0.36181598 -515.78932 0 172900 -515.78932 -515.78932 0.14864775 0.21352507 0.24702953 -0.014611341 -515.78932 0 173000 -515.78932 -515.78932 0.027561379 0.1454959 -0.034421843 -0.02838992 -515.78932 0 173100 -515.78932 -515.78932 0.00010319196 0.0088173003 -0.0069876253 -0.0015200992 -515.78932 0 173200 -515.78932 -515.78932 3.1446675e-06 -2.3513526e-07 -2.9564183e-06 1.2625556e-05 -515.78932 0 173300 -515.78932 -515.78932 3.1732568e-09 2.3699558e-09 1.9758658e-09 5.1739488e-09 -515.78932 0 173329 -515.78932 -515.78932 -9.4195978e-10 -4.4707276e-09 1.5112425e-09 1.3360578e-10 -515.78932 0 Loop time of 1.08229 on 1 procs for 654 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 = -515.789176296 -515.789320661 -515.789320661 Force two-norm initial, final = 0.553319 4.67472e-12 Force max component initial, final = 0.418917 3.53015e-12 Final line search alpha, max atom move = 1 3.53015e-12 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96414 | 0.96414 | 0.96414 | 0.0 | 89.08 Neigh | 0.016297 | 0.016297 | 0.016297 | 0.0 | 1.51 Comm | 0.025251 | 0.025251 | 0.025251 | 0.0 | 2.33 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 0.07 Other | | 0.07568 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28011 ave 28011 max 28011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28011 Ave neighs/atom = 241.474 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 : 173329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173329 -515.78088 -515.78088 32.091765 481.81753 -414.03924 28.497009 -515.78088 0 173400 -515.78098 -515.78098 3.0072298 3.8596687 0.048414117 5.1136065 -515.78098 0 173500 -515.78098 -515.78098 -1.0377441 -0.46304971 -1.5170038 -1.1331789 -515.78098 0 173600 -515.78098 -515.78098 0.00508654 -0.61215029 0.40896475 0.21844516 -515.78098 0 173700 -515.78098 -515.78098 0.0022092614 0.038518795 -0.00097923895 -0.030911772 -515.78098 0 173800 -515.78098 -515.78098 0.0002813337 -0.00096555402 -0.0027294862 0.0045390414 -515.78098 0 173900 -515.78098 -515.78098 0.00010568142 0.00028745305 0.00015367683 -0.00012408562 -515.78098 0 174000 -515.78098 -515.78098 3.4508305e-06 2.8332195e-06 3.3253484e-06 4.1939238e-06 -515.78098 0 174026 -515.78098 -515.78098 -1.3115458e-07 -1.7524854e-07 -1.070506e-07 -1.1116458e-07 -515.78098 0 Loop time of 1.08468 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 = -515.780884102 -515.780982465 -515.780982465 Force two-norm initial, final = 0.502851 1.88432e-10 Force max component initial, final = 0.380551 1.38387e-10 Final line search alpha, max atom move = 1 1.38387e-10 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98043 | 0.98043 | 0.98043 | 0.0 | 90.39 Neigh | 0.0024507 | 0.0024507 | 0.0024507 | 0.0 | 0.23 Comm | 0.024595 | 0.024595 | 0.024595 | 0.0 | 2.27 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.07 Other | | 0.07624 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27990 ave 27990 max 27990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27990 Ave neighs/atom = 241.293 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 : 174026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174026 -515.73435 -515.73435 72.405518 386.17111 -364.41612 195.46156 -515.73435 0 174100 -515.73464 -515.73464 -4.7829875 2.0108842 -6.2946539 -10.065193 -515.73464 0 174200 -515.73464 -515.73464 -1.620282 -3.3361357 -4.5380364 3.0133262 -515.73464 0 174300 -515.73465 -515.73465 0.058084845 -0.97790542 0.10101026 1.0511497 -515.73465 0 174400 -515.73465 -515.73465 -0.035925136 -0.053393986 -0.048468027 -0.0059133961 -515.73465 0 174500 -515.73465 -515.73465 -0.047510085 -0.032915851 -0.046435921 -0.063178484 -515.73465 0 174600 -515.73465 -515.73465 -0.00045939005 -0.0039634286 0.0021121146 0.0004731439 -515.73465 0 174667 -515.73465 -515.73465 0.00025320098 -0.00095893683 0.0011413521 0.00057718767 -515.73465 0 Loop time of 1.04281 on 1 procs for 641 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 = -515.734353757 -515.734645116 -515.734645116 Force two-norm initial, final = 0.453358 1.28465e-06 Force max component initial, final = 0.305013 9.01702e-07 Final line search alpha, max atom move = 1 9.01702e-07 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92437 | 0.92437 | 0.92437 | 0.0 | 88.64 Neigh | 0.020383 | 0.020383 | 0.020383 | 0.0 | 1.95 Comm | 0.024352 | 0.024352 | 0.024352 | 0.0 | 2.34 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.07 Other | | 0.07281 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28007 ave 28007 max 28007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28007 Ave neighs/atom = 241.44 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 : 174667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174667 -515.64663 -515.64663 112.22214 255.96467 -296.72085 377.4226 -515.64663 0 174700 -515.6474 -515.6474 0.57180612 1.4917468 6.2004003 -5.9767288 -515.6474 0 174800 -515.64744 -515.64744 -0.19523288 0.14708266 -0.40111061 -0.33167068 -515.64744 0 174900 -515.64745 -515.64745 0.038927669 0.15042554 0.050605965 -0.084248504 -515.64745 0 175000 -515.64745 -515.64745 -0.55328027 -0.78445172 -0.87070533 -0.0046837659 -515.64745 0 175100 -515.64745 -515.64745 0.037968253 0.040883866 0.04652459 0.026496302 -515.64745 0 175108 -515.64745 -515.64745 0.0031840076 0.0077915538 0.0030677475 -0.0013072786 -515.64745 0 Loop time of 0.728651 on 1 procs for 441 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 = -515.646627144 -515.647445297 -515.647445297 Force two-norm initial, final = 0.450292 8.54467e-06 Force max component initial, final = 0.298121 6.15462e-06 Final line search alpha, max atom move = 1 6.15462e-06 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63498 | 0.63498 | 0.63498 | 0.0 | 87.14 Neigh | 0.02537 | 0.02537 | 0.02537 | 0.0 | 3.48 Comm | 0.017562 | 0.017562 | 0.017562 | 0.0 | 2.41 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.07 Other | | 0.05015 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5509 ave 5509 max 5509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27995 ave 27995 max 27995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27995 Ave neighs/atom = 241.336 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 : 175108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175108 -515.51851 -515.51851 152.55555 110.37677 -216.44277 563.73264 -515.51851 0 175200 -515.52023 -515.52023 -17.65346 -26.394881 6.0286684 -32.594168 -515.52023 0 175300 -515.52024 -515.52024 1.1197519 2.1555036 -1.7354579 2.9392099 -515.52024 0 175400 -515.52024 -515.52024 -0.074267892 -0.91554764 -0.35800518 1.0507492 -515.52024 0 175500 -515.52024 -515.52024 -0.77341756 -0.54085345 -0.89462939 -0.88476985 -515.52024 0 175600 -515.52024 -515.52024 -0.18533811 -0.28548367 -0.070866141 -0.19966451 -515.52024 0 175700 -515.52024 -515.52024 -0.08828328 -0.05941264 -0.15493757 -0.050499635 -515.52024 0 175800 -515.52024 -515.52024 -0.028423123 -0.035229681 -0.0041471194 -0.04589257 -515.52024 0 175900 -515.52024 -515.52024 -8.1973544e-07 -0.00012618628 -0.00010644435 0.00023017142 -515.52024 0 176000 -515.52024 -515.52024 -1.6118193e-07 -2.7422102e-07 -3.7080154e-07 1.6147678e-07 -515.52024 0 176030 -515.52024 -515.52024 -1.3507215e-08 -1.9372285e-08 -1.7871452e-08 -3.2779069e-09 -515.52024 0 Loop time of 1.47111 on 1 procs for 922 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 = -515.518511748 -515.520236001 -515.520236001 Force two-norm initial, final = 0.522092 2.8299e-11 Force max component initial, final = 0.445332 1.53062e-11 Final line search alpha, max atom move = 1 1.53062e-11 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3003 | 1.3003 | 1.3003 | 0.0 | 88.39 Neigh | 0.032857 | 0.032857 | 0.032857 | 0.0 | 2.23 Comm | 0.034722 | 0.034722 | 0.034722 | 0.0 | 2.36 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.00098181 | 0.00098181 | 0.00098181 | 0.0 | 0.07 Other | | 0.1021 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27988 ave 27988 max 27988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27988 Ave neighs/atom = 241.276 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176030 -515.35478 -515.35478 194.90633 -28.907074 -132.50036 746.12641 -515.35478 0 176100 -515.35772 -515.35772 16.139262 9.3498386 49.101008 -10.033061 -515.35772 0 176200 -515.35777 -515.35777 -0.35342119 0.89139936 -0.78629954 -1.1653634 -515.35777 0 176300 -515.35777 -515.35777 -0.17216205 -0.91060242 0.35806658 0.036049693 -515.35777 0 176400 -515.35778 -515.35778 1.3812482 1.5466091 0.79056471 1.8065707 -515.35778 0 176500 -515.35778 -515.35778 0.30329673 0.31312402 0.25428776 0.34247841 -515.35778 0 176560 -515.35778 -515.35778 0.0037189335 0.0044244827 0.0053884355 0.0013438824 -515.35778 0 Loop time of 0.890816 on 1 procs for 530 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 = -515.354778278 -515.357775184 -515.357775184 Force two-norm initial, final = 0.648963 5.77319e-06 Force max component initial, final = 0.589509 4.2583e-06 Final line search alpha, max atom move = 1 4.2583e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76357 | 0.76357 | 0.76357 | 0.0 | 85.72 Neigh | 0.044351 | 0.044351 | 0.044351 | 0.0 | 4.98 Comm | 0.022125 | 0.022125 | 0.022125 | 0.0 | 2.48 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.06 Other | | 0.06005 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27968 ave 27968 max 27968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27968 Ave neighs/atom = 241.103 Neighbor list builds = 71 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176560 -515.16396 -515.16396 243.10918 -137.8638 -52.885317 920.07667 -515.16396 0 176600 -515.16829 -515.16829 -21.943177 -13.62925 -32.016017 -20.184264 -515.16829 0 176700 -515.16852 -515.16852 -5.7504125 -17.131673 5.1898002 -5.309365 -515.16852 0 176800 -515.16853 -515.16853 3.2224221 2.34903 2.325147 4.9930895 -515.16853 0 176900 -515.16853 -515.16853 2.1122486 0.60070808 2.4756998 3.2603379 -515.16853 0 177000 -515.16853 -515.16853 -0.052981006 -0.085184085 -0.048949936 -0.024808998 -515.16853 0 177085 -515.16853 -515.16853 0.0031139789 0.0043687641 -0.0038031828 0.0087763554 -515.16853 0 Loop time of 0.864657 on 1 procs for 525 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 = -515.163958319 -515.16853191 -515.16853191 Force two-norm initial, final = 0.794552 1.19978e-05 Force max component initial, final = 0.727107 6.93494e-06 Final line search alpha, max atom move = 1 6.93494e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73153 | 0.73153 | 0.73153 | 0.0 | 84.60 Neigh | 0.053915 | 0.053915 | 0.053915 | 0.0 | 6.24 Comm | 0.021995 | 0.021995 | 0.021995 | 0.0 | 2.54 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.06 Other | | 0.05656 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27956 ave 27956 max 27956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27956 Ave neighs/atom = 241 Neighbor list builds = 90 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177085 -514.95764 -514.95764 298.97696 -196.54568 17.156659 1076.3199 -514.95764 0 177100 -514.96274 -514.96274 -49.578809 -75.853549 -38.10334 -34.779539 -514.96274 0 177200 -514.96394 -514.96394 -2.4509499 1.3815815 -8.7249469 -0.0094841592 -514.96394 0 177300 -514.96396 -514.96396 10.809527 12.434473 8.4418051 11.552304 -514.96396 0 177400 -514.96396 -514.96396 -0.20717782 0.23686488 -0.9251093 0.066710947 -514.96396 0 177500 -514.96396 -514.96396 -0.0031999316 -0.015819335 -0.0072891233 0.013508664 -514.96396 0 177600 -514.96396 -514.96396 -1.74038e-05 6.7599498e-05 -0.00018512287 6.5311973e-05 -514.96396 0 177700 -514.96396 -514.96396 -8.0316727e-06 1.4661616e-05 -4.8180029e-05 9.4233949e-06 -514.96396 0 177800 -514.96396 -514.96396 -2.171208e-08 -9.9985598e-07 1.0383811e-06 -1.0366131e-07 -514.96396 0 177892 -514.96396 -514.96396 -2.8067559e-08 -1.4974281e-07 -6.4827999e-08 1.3036813e-07 -514.96396 0 Loop time of 1.31865 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 = -514.957642028 -514.963959876 -514.963959876 Force two-norm initial, final = 0.928326 1.66099e-10 Force max component initial, final = 0.850839 1.18445e-10 Final line search alpha, max atom move = 1 1.18445e-10 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1466 | 1.1466 | 1.1466 | 0.0 | 86.95 Neigh | 0.04861 | 0.04861 | 0.04861 | 0.0 | 3.69 Comm | 0.031942 | 0.031942 | 0.031942 | 0.0 | 2.42 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00087261 | 0.00087261 | 0.00087261 | 0.0 | 0.07 Other | | 0.09043 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27928 ave 27928 max 27928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27928 Ave neighs/atom = 240.759 Neighbor list builds = 77 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177892 -514.74925 -514.74925 359.94855 -194.89144 73.124013 1201.6131 -514.74925 0 177900 -514.75472 -514.75472 794.75183 397.60385 698.26924 1288.3824 -514.75472 0 178000 -514.75722 -514.75722 -51.500078 -41.767193 -59.490701 -53.24234 -514.75722 0 178100 -514.75725 -514.75725 6.8993179 2.974943 12.354346 5.3686645 -514.75725 0 178200 -514.75725 -514.75725 -3.4295828 -3.1841255 -8.4993423 1.3947195 -514.75725 0 178300 -514.75725 -514.75725 2.8499481 3.7080928 2.3246761 2.5170754 -514.75725 0 178400 -514.75725 -514.75725 -0.57920843 -0.74939622 -0.25967904 -0.72855002 -514.75725 0 178500 -514.75725 -514.75725 -0.0069820894 -0.001875676 -0.027302877 0.0082322846 -514.75725 0 178600 -514.75725 -514.75725 0.0028178297 -0.023132419 -0.0098108569 0.041396764 -514.75725 0 178700 -514.75725 -514.75725 -1.0022747e-06 -1.6494514e-06 -2.2454186e-06 8.8804583e-07 -514.75725 0 178800 -514.75725 -514.75725 1.4173803e-07 6.8259951e-07 -2.6864402e-07 1.1258615e-08 -514.75725 0 178821 -514.75725 -514.75725 4.410287e-09 6.1112748e-09 6.097612e-09 1.0219741e-09 -514.75725 0 Loop time of 1.52014 on 1 procs for 929 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 = -514.749246702 -514.757254692 -514.757254692 Force two-norm initial, final = 1.02999 1.20046e-11 Force max component initial, final = 0.950275 4.8365e-12 Final line search alpha, max atom move = 1 4.8365e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3019 | 1.3019 | 1.3019 | 0.0 | 85.64 Neigh | 0.077107 | 0.077107 | 0.077107 | 0.0 | 5.07 Comm | 0.037567 | 0.037567 | 0.037567 | 0.0 | 2.47 Output | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.03 Modify | 0.00097942 | 0.00097942 | 0.00097942 | 0.0 | 0.06 Other | | 0.1021 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27928 ave 27928 max 27928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27928 Ave neighs/atom = 240.759 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 : 178821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178821 -514.55235 -514.55235 416.86778 -137.28192 112.71992 1275.1653 -514.55235 0 178900 -514.5614 -514.5614 24.917607 59.652822 -1.8340905 16.934089 -514.5614 0 179000 -514.56162 -514.56162 -6.0185086 -15.799046 13.814325 -16.070805 -514.56162 0 179100 -514.56164 -514.56164 0.050093274 0.30539025 -0.0763966 -0.078713825 -514.56164 0 179200 -514.56164 -514.56164 1.8570948 1.7299173 2.1516333 1.689734 -514.56164 0 179300 -514.56164 -514.56164 -0.0013965537 -0.061045031 -0.015544496 0.072399866 -514.56164 0 179400 -514.56164 -514.56164 -0.00012675598 -0.00034272867 -0.0003460827 0.00030854344 -514.56164 0 179500 -514.56164 -514.56164 -1.6797982e-06 -3.1889759e-08 -2.9247326e-06 -2.0827722e-06 -514.56164 0 179522 -514.56164 -514.56164 -2.7041538e-07 -1.2681455e-05 -4.526039e-06 1.6396248e-05 -514.56164 0 Loop time of 1.24151 on 1 procs for 701 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 = -514.552347765 -514.561640277 -514.561640277 Force two-norm initial, final = 1.08353 1.92689e-08 Force max component initial, final = 1.00898 1.29737e-08 Final line search alpha, max atom move = 1 1.29737e-08 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0187 | 1.0187 | 1.0187 | 0.0 | 82.06 Neigh | 0.10731 | 0.10731 | 0.10731 | 0.0 | 8.64 Comm | 0.032369 | 0.032369 | 0.032369 | 0.0 | 2.61 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.07 Other | | 0.08209 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27908 ave 27908 max 27908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27908 Ave neighs/atom = 240.586 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 : 179522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179522 -514.37864 -514.37864 459.4405 -38.199901 136.99622 1279.5252 -514.37864 0 179600 -514.38815 -514.38815 31.045008 115.48173 28.775162 -51.121863 -514.38815 0 179700 -514.38845 -514.38845 -14.541616 -14.52345 -8.3755201 -20.725878 -514.38845 0 179800 -514.38845 -514.38845 2.5394622 1.8715253 -3.1044175 8.8512789 -514.38845 0 179900 -514.38845 -514.38845 -0.052012985 0.47445309 -0.32866954 -0.3018225 -514.38845 0 180000 -514.38845 -514.38845 0.017805556 0.0037594101 0.022233064 0.027424193 -514.38845 0 180066 -514.38845 -514.38845 4.1099275e-05 0.00023021671 -0.00016810313 6.1184241e-05 -514.38845 0 Loop time of 0.896765 on 1 procs for 544 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.378642311 -514.3884522 -514.3884522 Force two-norm initial, final = 1.08028 2.61888e-07 Force max component initial, final = 1.01311 1.82438e-07 Final line search alpha, max atom move = 1 1.82438e-07 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7412 | 0.7412 | 0.7412 | 0.0 | 82.65 Neigh | 0.073614 | 0.073614 | 0.073614 | 0.0 | 8.21 Comm | 0.023552 | 0.023552 | 0.023552 | 0.0 | 2.63 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.07 Other | | 0.05767 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27888 ave 27888 max 27888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27888 Ave neighs/atom = 240.414 Neighbor list builds = 120 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180066 -514.23626 -514.23626 475.62525 74.210222 143.8066 1208.8589 -514.23626 0 180100 -514.24401 -514.24401 89.05126 146.35916 -110.73743 231.53205 -514.24401 0 180200 -514.24552 -514.24552 -27.695324 -37.482187 -17.550509 -28.053277 -514.24552 0 180300 -514.24553 -514.24553 0.094924138 -1.350636 0.18130446 1.454104 -514.24553 0 180400 -514.24553 -514.24553 -0.0034793931 -0.02713731 -0.017405867 0.034104998 -514.24553 0 180500 -514.24553 -514.24553 0.0018075932 0.0070560786 -0.004571209 0.0029379099 -514.24553 0 180600 -514.24553 -514.24553 -2.2339136e-06 -2.1042279e-06 -4.7100939e-06 1.1258091e-07 -514.24553 0 180700 -514.24553 -514.24553 -7.5660915e-07 -2.1554151e-07 -1.4664031e-06 -5.8788283e-07 -514.24553 0 180792 -514.24553 -514.24553 1.2135419e-08 1.677298e-08 1.8870278e-08 7.6299986e-10 -514.24553 0 Loop time of 1.18014 on 1 procs for 726 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 = -514.236255171 -514.245529329 -514.245529329 Force two-norm initial, final = 1.02035 2.24761e-11 Force max component initial, final = 0.957908 1.49641e-11 Final line search alpha, max atom move = 1 1.49641e-11 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0148 | 1.0148 | 1.0148 | 0.0 | 85.99 Neigh | 0.054907 | 0.054907 | 0.054907 | 0.0 | 4.65 Comm | 0.029078 | 0.029078 | 0.029078 | 0.0 | 2.46 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.06 Other | | 0.08036 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27812 ave 27812 max 27812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27812 Ave neighs/atom = 239.759 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 : 180792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180792 -514.12848 -514.12848 453.59621 167.24824 130.99712 1062.5433 -514.12848 0 180800 -514.13282 -514.13282 784.49011 633.74395 606.93117 1112.7952 -514.13282 0 180900 -514.13606 -514.13606 -10.021676 -4.6741536 -4.1896215 -21.201254 -514.13606 0 181000 -514.13609 -514.13609 -1.2730986 -1.0195385 -1.7230005 -1.0767567 -514.13609 0 181100 -514.13609 -514.13609 -1.1058764 -0.47845462 -1.5928296 -1.2463448 -514.13609 0 181200 -514.13609 -514.13609 -0.002558728 0.030419187 -0.040437387 0.0023420162 -514.13609 0 181300 -514.13609 -514.13609 -8.6237643e-05 -0.00010592038 -7.2375484e-05 -8.0417063e-05 -514.13609 0 181400 -514.13609 -514.13609 -8.9066688e-08 -1.650799e-07 2.1773219e-07 -3.1985236e-07 -514.13609 0 181458 -514.13609 -514.13609 1.7755411e-08 1.9636077e-07 8.6884275e-08 -2.2997882e-07 -514.13609 0 Loop time of 1.07202 on 1 procs for 666 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.128480507 -514.13609407 -514.13609407 Force two-norm initial, final = 0.903699 2.50668e-10 Force max component initial, final = 0.842686 1.82418e-10 Final line search alpha, max atom move = 1 1.82418e-10 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90958 | 0.90958 | 0.90958 | 0.0 | 84.85 Neigh | 0.063315 | 0.063315 | 0.063315 | 0.0 | 5.91 Comm | 0.027017 | 0.027017 | 0.027017 | 0.0 | 2.52 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.07 Other | | 0.07119 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27741 ave 27741 max 27741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27741 Ave neighs/atom = 239.147 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 : 181458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181458 -514.05393 -514.05393 395.24564 224.50568 105.72509 855.50616 -514.05393 0 181500 -514.05876 -514.05876 -20.669164 -115.94135 -96.008555 149.94241 -514.05876 0 181600 -514.05915 -514.05915 -6.4542096 -5.7726633 -6.8512938 -6.7386719 -514.05915 0 181700 -514.05916 -514.05916 0.88627117 -4.3031625 0.23369888 6.7282771 -514.05916 0 181800 -514.05916 -514.05916 -0.054567282 -0.22542753 0.3343456 -0.27261992 -514.05916 0 181900 -514.05916 -514.05916 -0.0030102721 -0.013098149 -0.0053532374 0.0094205704 -514.05916 0 182000 -514.05916 -514.05916 -0.00043226629 -0.0021207568 -0.0018724489 0.0026964068 -514.05916 0 182048 -514.05916 -514.05916 -0.00053581447 -0.00072175281 -0.00026974196 -0.00061594863 -514.05916 0 Loop time of 0.985603 on 1 procs for 590 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.053930686 -514.059163343 -514.059163343 Force two-norm initial, final = 0.740437 7.85938e-07 Force max component initial, final = 0.679061 5.73265e-07 Final line search alpha, max atom move = 1 5.73265e-07 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82112 | 0.82112 | 0.82112 | 0.0 | 83.31 Neigh | 0.073335 | 0.073335 | 0.073335 | 0.0 | 7.44 Comm | 0.025538 | 0.025538 | 0.025538 | 0.0 | 2.59 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.06 Other | | 0.06486 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27701 ave 27701 max 27701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27701 Ave neighs/atom = 238.802 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 : 182048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182048 -514.00841 -514.00841 297.28537 217.90486 71.512548 602.4387 -514.00841 0 182100 -514.01094 -514.01094 0.78449831 127.32564 14.478546 -139.45069 -514.01094 0 182200 -514.0111 -514.0111 -9.4616744 -11.424539 -1.9998797 -14.960604 -514.0111 0 182300 -514.01112 -514.01112 -10.912682 -5.5356471 -9.0275209 -18.174879 -514.01112 0 182400 -514.01113 -514.01113 -10.17183 9.4527288 11.30833 -51.276551 -514.01113 0 182500 -514.01115 -514.01115 2.3814384 -0.13733146 4.243965 3.0376816 -514.01115 0 182600 -514.01115 -514.01115 1.1835562 1.8034146 0.81464169 0.93261222 -514.01115 0 182700 -514.01115 -514.01115 -0.68025934 -1.0035243 -0.54370355 -0.49355023 -514.01115 0 182800 -514.01115 -514.01115 0.018028969 0.015596381 0.0092040552 0.029286472 -514.01115 0 182900 -514.01115 -514.01115 -2.4801234e-06 -3.7116834e-05 2.3073028e-05 6.6034354e-06 -514.01115 0 183000 -514.01115 -514.01115 3.0804887e-07 -7.9629089e-07 1.6683979e-06 5.2039576e-08 -514.01115 0 183100 -514.01115 -514.01115 -2.5735837e-07 -1.4222161e-07 -2.437878e-07 -3.8606568e-07 -514.01115 0 183200 -514.01115 -514.01115 -7.5860295e-09 -3.7844951e-08 2.8828486e-08 -1.3741624e-08 -514.01115 0 183209 -514.01115 -514.01115 2.500714e-09 2.408878e-09 2.6021868e-09 2.491077e-09 -514.01115 0 Loop time of 1.88748 on 1 procs for 1161 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 = -514.008413741 -514.011152648 -514.011152648 Force two-norm initial, final = 0.534189 8.96725e-12 Force max component initial, final = 0.478545 2.57562e-12 Final line search alpha, max atom move = 1 2.57562e-12 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.605 | 1.605 | 1.605 | 0.0 | 85.03 Neigh | 0.10586 | 0.10586 | 0.10586 | 0.0 | 5.61 Comm | 0.047792 | 0.047792 | 0.047792 | 0.0 | 2.53 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.02 Modify | 0.001214 | 0.001214 | 0.001214 | 0.0 | 0.06 Other | | 0.1273 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27693 ave 27693 max 27693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27693 Ave neighs/atom = 238.733 Neighbor list builds = 165 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 : 183209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183209 -513.98703 -513.98703 164.61572 141.70299 31.554822 320.58936 -513.98703 0 183300 -513.98785 -513.98785 6.0702195 10.107362 5.4645183 2.6387785 -513.98785 0 183400 -513.98786 -513.98786 4.2971183 6.0786772 5.4970674 1.3156104 -513.98786 0 183500 -513.98786 -513.98786 4.0155454 5.2634101 5.6997809 1.0834451 -513.98786 0 183600 -513.98786 -513.98786 0.35349906 0.076614025 0.1365333 0.84734986 -513.98786 0 183700 -513.98786 -513.98786 0.11663596 -0.37729157 1.0941435 -0.36694405 -513.98786 0 183800 -513.98786 -513.98786 0.00085149675 0.0017171198 0.0053290955 -0.004491725 -513.98786 0 183900 -513.98786 -513.98786 -7.0072563e-05 -5.9853993e-05 9.9696716e-05 -0.00025006041 -513.98786 0 184000 -513.98786 -513.98786 1.2315159e-06 9.0888519e-06 9.1396479e-06 -1.4533952e-05 -513.98786 0 184052 -513.98786 -513.98786 -2.9828178e-08 -1.7954593e-08 -4.2593639e-08 -2.8936302e-08 -513.98786 0 Loop time of 1.32942 on 1 procs for 843 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.987034048 -513.987864344 -513.987864344 Force two-norm initial, final = 0.291223 5.05166e-11 Force max component initial, final = 0.254803 3.38639e-11 Final line search alpha, max atom move = 1 3.38639e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1641 | 1.1641 | 1.1641 | 0.0 | 87.56 Neigh | 0.039161 | 0.039161 | 0.039161 | 0.0 | 2.95 Comm | 0.032111 | 0.032111 | 0.032111 | 0.0 | 2.42 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.02 Modify | 0.00090122 | 0.00090122 | 0.00090122 | 0.0 | 0.07 Other | | 0.09294 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27691 ave 27691 max 27691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27691 Ave neighs/atom = 238.716 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 : 184052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184052 -513.98641 -513.98641 13.2669 23.305813 -10.101206 26.596094 -513.98641 0 184100 -513.98646 -513.98646 -2.6969889 -2.5930552 -1.5881026 -3.9098089 -513.98646 0 184200 -513.98646 -513.98646 0.18301707 0.51558833 1.0284711 -0.99500821 -513.98646 0 184300 -513.98646 -513.98646 0.94836368 1.203761 0.76183952 0.87949053 -513.98646 0 184400 -513.98646 -513.98646 -0.85819997 -1.3480533 0.23828 -1.4648266 -513.98646 0 184500 -513.98646 -513.98646 0.0059357103 0.011400298 -0.026741711 0.033148544 -513.98646 0 184600 -513.98646 -513.98646 0.025803478 -0.0027807514 0.039802341 0.040388845 -513.98646 0 184700 -513.98646 -513.98646 0.0027965054 0.0096294904 2.1724669e-05 -0.0012616989 -513.98646 0 184800 -513.98646 -513.98646 9.2350382e-05 0.00016602702 -0.00016183204 0.00027285616 -513.98646 0 184900 -513.98646 -513.98646 4.4174189e-08 -1.6381677e-08 5.7356298e-08 9.1547947e-08 -513.98646 0 184906 -513.98646 -513.98646 6.7287477e-10 2.8012077e-09 4.028879e-09 -4.8114624e-09 -513.98646 0 Loop time of 1.30797 on 1 procs for 854 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.986410695 -513.986463989 -513.986463989 Force two-norm initial, final = 0.0357542 1.07447e-11 Force max component initial, final = 0.0211451 3.82534e-12 Final line search alpha, max atom move = 1 3.82534e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.17 | 1.17 | 1.17 | 0.0 | 89.45 Neigh | 0.013783 | 0.013783 | 0.013783 | 0.0 | 1.05 Comm | 0.030293 | 0.030293 | 0.030293 | 0.0 | 2.32 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.00089717 | 0.00089717 | 0.00089717 | 0.0 | 0.07 Other | | 0.09276 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27699 ave 27699 max 27699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27699 Ave neighs/atom = 238.784 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 : 184906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184906 -514.00607 -514.00607 -140.47739 -102.57498 -51.770802 -267.08638 -514.00607 0 185000 -514.00668 -514.00668 6.3861139 -4.1470936 14.520317 8.7851186 -514.00668 0 185100 -514.00669 -514.00669 1.0995108 0.95569606 -1.1422823 3.4851186 -514.00669 0 185200 -514.00669 -514.00669 -0.026025587 -0.2774154 0.15287954 0.046459098 -514.00669 0 185300 -514.00669 -514.00669 -0.12966446 0.097153372 -0.34128667 -0.14486007 -514.00669 0 185400 -514.00669 -514.00669 8.2939964e-05 0.00048788131 -0.00029965583 6.0594413e-05 -514.00669 0 185500 -514.00669 -514.00669 4.0761353e-08 7.0806472e-07 3.2649512e-07 -9.1227578e-07 -514.00669 0 185542 -514.00669 -514.00669 1.4514027e-07 1.7372008e-06 5.2074588e-07 -1.8225258e-06 -514.00669 0 Loop time of 0.994682 on 1 procs for 636 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.006071153 -514.00669069 -514.00669069 Force two-norm initial, final = 0.241331 2.07215e-09 Force max component initial, final = 0.212351 1.44895e-09 Final line search alpha, max atom move = 1 1.44895e-09 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.867 | 0.867 | 0.867 | 0.0 | 87.16 Neigh | 0.034049 | 0.034049 | 0.034049 | 0.0 | 3.42 Comm | 0.024096 | 0.024096 | 0.024096 | 0.0 | 2.42 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.07 Other | | 0.06876 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27703 ave 27703 max 27703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27703 Ave neighs/atom = 238.819 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 : 185542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185542 -514.04858 -514.04858 -280.1018 -200.38196 -92.296795 -547.62665 -514.04858 0 185600 -514.05073 -514.05073 -27.764994 -47.873799 -58.405692 22.984509 -514.05073 0 185700 -514.05095 -514.05095 -5.9428325 -0.0052621519 -11.206019 -6.6172165 -514.05095 0 185800 -514.05095 -514.05095 4.1536239 9.5836891 -7.0176339 9.8948166 -514.05095 0 185900 -514.05096 -514.05096 0.049992466 3.0473674 0.56237496 -3.459765 -514.05096 0 186000 -514.05096 -514.05096 -0.37496667 -1.1355096 -0.21203032 0.22263993 -514.05096 0 186100 -514.05096 -514.05096 -0.8190848 -0.98757535 -0.85574608 -0.61393296 -514.05096 0 186200 -514.05096 -514.05096 -0.065496138 -0.083989664 0.052071454 -0.1645702 -514.05096 0 186300 -514.05096 -514.05096 -0.0027752908 -0.075221924 0.069220464 -0.0023244122 -514.05096 0 186391 -514.05096 -514.05096 1.9009893e-05 8.2433039e-06 1.2755089e-05 3.6031286e-05 -514.05096 0 Loop time of 1.36017 on 1 procs for 849 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.048580156 -514.050957561 -514.050957561 Force two-norm initial, final = 0.489026 7.01977e-08 Force max component initial, final = 0.435282 2.86366e-08 Final line search alpha, max atom move = 1 2.86366e-08 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1553 | 1.1553 | 1.1553 | 0.0 | 84.94 Neigh | 0.078693 | 0.078693 | 0.078693 | 0.0 | 5.79 Comm | 0.03399 | 0.03399 | 0.03399 | 0.0 | 2.50 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.0009284 | 0.0009284 | 0.0009284 | 0.0 | 0.07 Other | | 0.09104 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5476 ave 5476 max 5476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27695 ave 27695 max 27695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27695 Ave neighs/atom = 238.75 Neighbor list builds = 125 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 : 186391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186391 -514.11847 -514.11847 -390.80056 -240.29006 -128.21543 -803.89618 -514.11847 0 186400 -514.12121 -514.12121 176.7903 144.12287 103.63307 282.61496 -514.12121 0 186500 -514.12328 -514.12328 5.7885791 -4.806074 19.287622 2.8841888 -514.12328 0 186600 -514.12332 -514.12332 -4.4020733 -7.4188368 2.8455864 -8.6329695 -514.12332 0 186700 -514.12332 -514.12332 0.67798968 1.6627317 -1.1330664 1.5043037 -514.12332 0 186800 -514.12332 -514.12332 -1.0796098 -2.2292475 0.90081499 -1.910397 -514.12332 0 186877 -514.12332 -514.12332 0.011620945 0.057664845 -0.04257709 0.01977508 -514.12332 0 Loop time of 0.843835 on 1 procs for 486 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.118466994 -514.123320022 -514.123320022 Force two-norm initial, final = 0.704152 7.34161e-05 Force max component initial, final = 0.638642 4.57821e-05 Final line search alpha, max atom move = 1 4.57821e-05 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66868 | 0.66868 | 0.66868 | 0.0 | 79.24 Neigh | 0.098225 | 0.098225 | 0.098225 | 0.0 | 11.64 Comm | 0.023355 | 0.023355 | 0.023355 | 0.0 | 2.77 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.06 Other | | 0.05299 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27738 ave 27738 max 27738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27738 Ave neighs/atom = 239.121 Neighbor list builds = 153 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 : 186877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186877 -514.22036 -514.22036 -472.81913 -222.91932 -155.65174 -1039.8863 -514.22036 0 186900 -514.22646 -514.22646 -108.5785 -664.42484 301.41732 37.272012 -514.22646 0 187000 -514.22786 -514.22786 -35.395014 -73.670962 -43.568771 11.054691 -514.22786 0 187100 -514.2279 -514.2279 -1.3233428 -1.1557489 -1.0386223 -1.7756571 -514.2279 0 187200 -514.22791 -514.22791 -0.07331889 -0.18262365 -0.082526504 0.045193486 -514.22791 0 187300 -514.22791 -514.22791 -0.0082520399 -0.0090524365 -0.017165096 0.0014614125 -514.22791 0 187386 -514.22791 -514.22791 2.7552898e-07 -7.5814271e-06 -5.980667e-06 1.4388681e-05 -514.22791 0 Loop time of 0.843038 on 1 procs for 509 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 = -514.220360673 -514.227906597 -514.227906597 Force two-norm initial, final = 0.892936 3.34806e-08 Force max component initial, final = 0.825526 1.1421e-08 Final line search alpha, max atom move = 1 1.1421e-08 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69469 | 0.69469 | 0.69469 | 0.0 | 82.40 Neigh | 0.069868 | 0.069868 | 0.069868 | 0.0 | 8.29 Comm | 0.022835 | 0.022835 | 0.022835 | 0.0 | 2.71 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.07 Other | | 0.05492 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27794 ave 27794 max 27794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27794 Ave neighs/atom = 239.603 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 : 187386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187386 -514.35741 -514.35741 -532.46672 -171.46607 -173.03314 -1252.901 -514.35741 0 187400 -514.3642 -514.3642 191.66747 -38.23084 360.10755 253.1257 -514.3642 0 187500 -514.36732 -514.36732 1.978811 18.748923 0.36423009 -13.17672 -514.36732 0 187600 -514.36733 -514.36733 -4.566398 -5.0068735 3.6636988 -12.356019 -514.36733 0 187700 -514.36733 -514.36733 -1.1145552 -1.6602547 0.08702885 -1.7704397 -514.36733 0 187800 -514.36734 -514.36734 -0.044778024 0.25383534 0.36820034 -0.75636975 -514.36734 0 187900 -514.36734 -514.36734 0.057659674 0.28065807 -0.043605106 -0.064073942 -514.36734 0 187969 -514.36734 -514.36734 0.0083309061 0.0074396655 0.010585308 0.0069677453 -514.36734 0 Loop time of 0.953852 on 1 procs for 583 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.357407042 -514.367335147 -514.367335147 Force two-norm initial, final = 1.06064 1.16767e-05 Force max component initial, final = 0.993791 8.38948e-06 Final line search alpha, max atom move = 1 8.38948e-06 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80619 | 0.80619 | 0.80619 | 0.0 | 84.52 Neigh | 0.057513 | 0.057513 | 0.057513 | 0.0 | 6.03 Comm | 0.024295 | 0.024295 | 0.024295 | 0.0 | 2.55 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.06 Other | | 0.0651 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27862 ave 27862 max 27862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27862 Ave neighs/atom = 240.19 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 : 187969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187969 -514.52943 -514.52943 -556.44686 -85.645022 -172.98514 -1410.7104 -514.52943 0 188000 -514.5392 -514.5392 186.0902 198.29197 152.04634 207.9323 -514.5392 0 188100 -514.54067 -514.54067 12.394936 12.103745 17.094659 7.9864044 -514.54067 0 188200 -514.54069 -514.54069 1.2117872 0.42594624 2.0130517 1.1963637 -514.54069 0 188300 -514.54069 -514.54069 1.1737613 0.60640525 1.4551094 1.4597692 -514.54069 0 188400 -514.5407 -514.5407 1.0265567 -0.0013018776 0.97985829 2.1011138 -514.5407 0 188500 -514.5407 -514.5407 0.52088506 1.2192399 0.4735806 -0.13016529 -514.5407 0 188600 -514.5407 -514.5407 0.067849412 0.10424142 0.079473098 0.019833721 -514.5407 0 188700 -514.5407 -514.5407 -0.003976636 -0.035166498 0.022007917 0.0012286727 -514.5407 0 188800 -514.5407 -514.5407 -0.005364827 -0.0081777796 -0.0045074857 -0.0034092158 -514.5407 0 188900 -514.5407 -514.5407 -1.3726963e-05 -2.239427e-05 -1.774512e-05 -1.0414995e-06 -514.5407 0 189000 -514.5407 -514.5407 -1.1402044e-06 1.4413634e-06 -4.3169631e-06 -5.4501358e-07 -514.5407 0 189099 -514.5407 -514.5407 -1.1082553e-08 2.4621884e-08 -1.0273437e-08 -4.7596107e-08 -514.5407 0 Loop time of 1.77524 on 1 procs for 1130 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.529429172 -514.540696677 -514.540696677 Force two-norm initial, final = 1.18317 5.09375e-11 Force max component initial, final = 1.11796 3.77164e-11 Final line search alpha, max atom move = 1 3.77164e-11 Iterations, force evaluations = 1130 2260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5304 | 1.5304 | 1.5304 | 0.0 | 86.21 Neigh | 0.077782 | 0.077782 | 0.077782 | 0.0 | 4.38 Comm | 0.044526 | 0.044526 | 0.044526 | 0.0 | 2.51 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.01 Modify | 0.0011175 | 0.0011175 | 0.0011175 | 0.0 | 0.06 Other | | 0.1212 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27894 ave 27894 max 27894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27894 Ave neighs/atom = 240.466 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 : 189099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189099 -514.73086 -514.73086 -540.54329 17.591346 -151.9369 -1487.2843 -514.73086 0 189100 -514.73116 -514.73116 307.38453 468.85901 392.35672 60.937867 -514.73116 0 189200 -514.7418 -514.7418 -22.532985 62.239204 -88.728498 -41.109661 -514.7418 0 189300 -514.74208 -514.74208 4.0099936 -5.4592051 18.285835 -0.79664933 -514.74208 0 189400 -514.74209 -514.74209 -0.41150375 -0.37272098 0.30018049 -1.1619708 -514.74209 0 189500 -514.74209 -514.74209 -0.37818265 -0.64135485 -0.39041811 -0.10277498 -514.74209 0 189600 -514.74209 -514.74209 0.13384869 0.071499084 0.16770674 0.16234025 -514.74209 0 189663 -514.74209 -514.74209 -0.024246171 -0.028435156 -0.05831794 0.014014583 -514.74209 0 Loop time of 0.919996 on 1 procs for 564 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 = -514.730857876 -514.742085431 -514.742085431 Force two-norm initial, final = 1.24243 5.55661e-05 Force max component initial, final = 1.17763 4.61467e-05 Final line search alpha, max atom move = 1 4.61467e-05 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77675 | 0.77675 | 0.77675 | 0.0 | 84.43 Neigh | 0.057711 | 0.057711 | 0.057711 | 0.0 | 6.27 Comm | 0.023493 | 0.023493 | 0.023493 | 0.0 | 2.55 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00056934 | 0.00056934 | 0.00056934 | 0.0 | 0.06 Other | | 0.06135 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27898 ave 27898 max 27898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27898 Ave neighs/atom = 240.5 Neighbor list builds = 89 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 : 189663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189663 -514.95098 -514.95098 -495.12692 103.18537 -113.48078 -1475.0854 -514.95098 0 189700 -514.96011 -514.96011 44.194224 104.95932 -22.115009 49.738365 -514.96011 0 189800 -514.96098 -514.96098 -9.2231207 -20.52563 -18.10148 10.957748 -514.96098 0 189900 -514.961 -514.961 -0.23680629 1.2931035 -1.1895692 -0.81395324 -514.961 0 190000 -514.961 -514.961 -0.00083343229 -0.010726687 0.011116707 -0.0028903162 -514.961 0 190100 -514.961 -514.961 -1.4421e-05 0.00015389675 0.00021479302 -0.00041195277 -514.961 0 190105 -514.961 -514.961 -8.358004e-05 -9.1850228e-05 -0.00012270769 -3.6182196e-05 -514.961 0 Loop time of 0.745106 on 1 procs for 442 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.950978193 -514.960996514 -514.960996514 Force two-norm initial, final = 1.23274 2.86399e-07 Force max component initial, final = 1.16708 9.70369e-08 Final line search alpha, max atom move = 1 9.70369e-08 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61639 | 0.61639 | 0.61639 | 0.0 | 82.72 Neigh | 0.0588 | 0.0588 | 0.0588 | 0.0 | 7.89 Comm | 0.019552 | 0.019552 | 0.019552 | 0.0 | 2.62 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.02 Modify | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 0.06 Other | | 0.04977 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27900 ave 27900 max 27900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27900 Ave neighs/atom = 240.517 Neighbor list builds = 90 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 190105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190105 -515.17578 -515.17578 -428.11321 150.26547 -56.413945 -1378.1911 -515.17578 0 190200 -515.18374 -515.18374 -6.1889767 -0.69537854 -2.9838105 -14.887741 -515.18374 0 190300 -515.18385 -515.18385 -0.17488219 -1.1103743 -0.45662476 1.0423525 -515.18385 0 190400 -515.18386 -515.18386 -0.14069266 -0.14108406 -0.23945778 -0.041536119 -515.18386 0 190500 -515.18386 -515.18386 -0.040610653 -0.050389509 -0.059068555 -0.012373895 -515.18386 0 190600 -515.18386 -515.18386 0.00023333938 0.00017376801 0.00011189943 0.0004143507 -515.18386 0 190700 -515.18386 -515.18386 -8.8494627e-06 -8.8175662e-06 -8.3423424e-06 -9.3884796e-06 -515.18386 0 190769 -515.18386 -515.18386 2.4048725e-07 1.449637e-06 -4.6504846e-07 -2.6312677e-07 -515.18386 0 Loop time of 1.0688 on 1 procs for 664 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.175782273 -515.183857632 -515.183857632 Force two-norm initial, final = 1.15426 1.32674e-09 Force max component initial, final = 1.08975 1.14546e-09 Final line search alpha, max atom move = 1 1.14546e-09 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90256 | 0.90256 | 0.90256 | 0.0 | 84.45 Neigh | 0.065711 | 0.065711 | 0.065711 | 0.0 | 6.15 Comm | 0.027524 | 0.027524 | 0.027524 | 0.0 | 2.58 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.06 Other | | 0.07217 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27944 ave 27944 max 27944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27944 Ave neighs/atom = 240.897 Neighbor list builds = 107 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 190769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190769 -515.39018 -515.39018 -352.2361 144.32968 16.116865 -1217.1548 -515.39018 0 190800 -515.39557 -515.39557 -216.30709 -96.456926 -233.37537 -319.08898 -515.39557 0 190900 -515.39609 -515.39609 -20.839945 -17.84126 -55.976196 11.29762 -515.39609 0 191000 -515.39609 -515.39609 1.5698736 2.3830069 1.9090152 0.41759856 -515.39609 0 191100 -515.39609 -515.39609 0.70648161 1.9344897 0.41009827 -0.22514315 -515.39609 0 191200 -515.39609 -515.39609 -0.001192317 0.034476037 -0.0077157132 -0.030337274 -515.39609 0 191300 -515.39609 -515.39609 -5.675944e-05 4.4875103e-05 -0.00010463594 -0.00011051748 -515.39609 0 191400 -515.39609 -515.39609 -5.4432228e-08 -1.213038e-07 2.9428952e-07 -3.362824e-07 -515.39609 0 191500 -515.39609 -515.39609 -9.834974e-09 -9.3794532e-09 -2.2518813e-08 2.3933446e-09 -515.39609 0 191509 -515.39609 -515.39609 -4.0421378e-08 -1.5575109e-08 -1.071257e-08 -9.4976456e-08 -515.39609 0 Loop time of 1.16798 on 1 procs for 740 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.390175693 -515.39609441 -515.39609441 Force two-norm initial, final = 1.02097 7.93741e-11 Force max component initial, final = 0.96196 7.50746e-11 Final line search alpha, max atom move = 1 7.50746e-11 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0049 | 1.0049 | 1.0049 | 0.0 | 86.03 Neigh | 0.052453 | 0.052453 | 0.052453 | 0.0 | 4.49 Comm | 0.029383 | 0.029383 | 0.029383 | 0.0 | 2.52 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.02 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.06 Other | | 0.08027 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27948 ave 27948 max 27948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27948 Ave neighs/atom = 240.931 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191509 -515.58031 -515.58031 -278.4724 82.298001 98.809753 -1016.525 -515.58031 0 191600 -515.58423 -515.58423 8.7950533 15.439179 29.177459 -18.231478 -515.58423 0 191700 -515.58424 -515.58424 0.10342934 0.3652428 2.3803619 -2.4353167 -515.58424 0 191800 -515.58424 -515.58424 -0.10121495 -0.13298346 -0.077285346 -0.093376036 -515.58424 0 191862 -515.58424 -515.58424 0.00027421466 0.0071151794 -0.01060093 0.0043083946 -515.58424 0 Loop time of 0.5879 on 1 procs for 353 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.580312097 -515.584239816 -515.584239816 Force two-norm initial, final = 0.854273 1.12243e-05 Force max component initial, final = 0.80312 8.37331e-06 Final line search alpha, max atom move = 1 8.37331e-06 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49034 | 0.49034 | 0.49034 | 0.0 | 83.41 Neigh | 0.041915 | 0.041915 | 0.041915 | 0.0 | 7.13 Comm | 0.01542 | 0.01542 | 0.01542 | 0.0 | 2.62 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.06 Other | | 0.03974 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27958 ave 27958 max 27958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27958 Ave neighs/atom = 241.017 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 : 191862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191862 -515.73522 -515.73522 -209.71194 -24.922748 187.69806 -791.91114 -515.73522 0 191900 -515.73738 -515.73738 -7.7352082 -7.6719093 -10.15315 -5.3805648 -515.73738 0 192000 -515.73751 -515.73751 -0.1514365 -0.78526641 1.1392593 -0.80830241 -515.73751 0 192100 -515.73751 -515.73751 -0.0047704489 -0.98122545 0.036948758 0.92996535 -515.73751 0 192176 -515.73751 -515.73751 0.10621082 0.083343759 0.14148012 0.093808572 -515.73751 0 Loop time of 0.513063 on 1 procs for 314 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 = -515.735217232 -515.737513304 -515.737513304 Force two-norm initial, final = 0.678095 0.000191413 Force max component initial, final = 0.625511 0.000111726 Final line search alpha, max atom move = 1 0.000111726 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4275 | 0.4275 | 0.4275 | 0.0 | 83.32 Neigh | 0.037293 | 0.037293 | 0.037293 | 0.0 | 7.27 Comm | 0.01364 | 0.01364 | 0.01364 | 0.0 | 2.66 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.07 Other | | 0.03423 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27932 ave 27932 max 27932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27932 Ave neighs/atom = 240.793 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192176 -515.84772 -515.84772 -147.57096 -159.95198 275.67003 -558.43092 -515.84772 0 192200 -515.84871 -515.84871 -5.5757891 15.387118 -65.362741 33.248256 -515.84871 0 192300 -515.84883 -515.84883 -22.612039 -57.866479 10.672856 -20.642493 -515.84883 0 192400 -515.84884 -515.84884 -0.43835366 0.19627753 -0.94941597 -0.56192252 -515.84884 0 192500 -515.84884 -515.84884 -0.26858387 0.0087661431 -0.49761874 -0.316899 -515.84884 0 192600 -515.84884 -515.84884 -0.0031657323 0.088321987 0.0069409483 -0.10476013 -515.84884 0 192700 -515.84884 -515.84884 -0.00057317124 -0.0013723053 -0.010273128 0.0099259193 -515.84884 0 192800 -515.84884 -515.84884 0.00024897738 -0.00013239956 0.0012702057 -0.00039087397 -515.84884 0 192900 -515.84884 -515.84884 6.1080083e-08 -1.8603996e-05 2.2927156e-05 -4.1399197e-06 -515.84884 0 192924 -515.84884 -515.84884 -9.7858802e-07 -3.3282746e-05 -3.5598859e-05 6.5945841e-05 -515.84884 0 Loop time of 1.21119 on 1 procs for 748 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.847718994 -515.848843922 -515.848843922 Force two-norm initial, final = 0.530309 7.21906e-08 Force max component initial, final = 0.44102 5.20858e-08 Final line search alpha, max atom move = 1 5.20858e-08 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0278 | 1.0278 | 1.0278 | 0.0 | 84.86 Neigh | 0.069263 | 0.069263 | 0.069263 | 0.0 | 5.72 Comm | 0.030748 | 0.030748 | 0.030748 | 0.0 | 2.54 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00082064 | 0.00082064 | 0.00082064 | 0.0 | 0.07 Other | | 0.08236 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27929 ave 27929 max 27929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27929 Ave neighs/atom = 240.767 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 : 192924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192924 -515.9149 -515.9149 -93.927307 -303.1553 352.78597 -331.41259 -515.9149 0 193000 -515.91532 -515.91532 -4.0699934 -5.3536009 2.0744586 -8.9308379 -515.91532 0 193100 -515.91532 -515.91532 -0.77672467 -1.3650662 0.044816062 -1.0099238 -515.91532 0 193200 -515.91532 -515.91532 -0.62453387 0.91919211 -0.26945585 -2.5233379 -515.91532 0 193300 -515.91532 -515.91532 0.031273667 0.045295055 0.032320805 0.01620514 -515.91532 0 193400 -515.91532 -515.91532 -1.9200249e-05 -0.00051271335 0.00086618371 -0.00041107111 -515.91532 0 193500 -515.91532 -515.91532 -7.8242531e-07 -3.9746869e-05 -2.6694984e-05 6.4094577e-05 -515.91532 0 193536 -515.91532 -515.91532 -5.6557309e-07 -2.0928222e-06 7.8906672e-07 -3.9296379e-07 -515.91532 0 Loop time of 0.975199 on 1 procs for 612 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 = -515.914898163 -515.915321779 -515.915321779 Force two-norm initial, final = 0.460145 4.07629e-09 Force max component initial, final = 0.278584 1.65274e-09 Final line search alpha, max atom move = 1 1.65274e-09 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84562 | 0.84562 | 0.84562 | 0.0 | 86.71 Neigh | 0.036778 | 0.036778 | 0.036778 | 0.0 | 3.77 Comm | 0.023965 | 0.023965 | 0.023965 | 0.0 | 2.46 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.07 Other | | 0.06806 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27897 ave 27897 max 27897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27897 Ave neighs/atom = 240.491 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 193536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193536 -515.938 -515.938 -47.514184 -432.16824 412.80271 -123.17702 -515.938 0 193600 -515.93812 -515.93812 8.7844765 3.1506605 5.21063 17.992139 -515.93812 0 193700 -515.93812 -515.93812 -0.71912718 -1.0720907 -0.25905648 -0.8262344 -515.93812 0 193800 -515.93812 -515.93812 -0.27511317 0.1554342 -0.78768207 -0.19309163 -515.93812 0 193900 -515.93812 -515.93812 0.045666016 0.11529826 -0.022815264 0.044515053 -515.93812 0 194000 -515.93812 -515.93812 0.0031922996 0.0059534501 0.0026570195 0.00096642916 -515.93812 0 194032 -515.93812 -515.93812 1.2947483e-05 1.5254922e-05 1.0390771e-05 1.3196757e-05 -515.93812 0 Loop time of 0.775686 on 1 procs for 496 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 = -515.937996737 -515.938122596 -515.938122596 Force two-norm initial, final = 0.483102 2.78099e-08 Force max component initial, final = 0.341249 1.20477e-08 Final line search alpha, max atom move = 1 1.20477e-08 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6929 | 0.6929 | 0.6929 | 0.0 | 89.33 Neigh | 0.0081532 | 0.0081532 | 0.0081532 | 0.0 | 1.05 Comm | 0.018068 | 0.018068 | 0.018068 | 0.0 | 2.33 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 0.07 Other | | 0.05589 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27891 ave 27891 max 27891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27891 Ave neighs/atom = 240.44 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 : 194032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194032 -515.92189 -515.92189 -6.6175041 -527.62346 450.89653 56.87442 -515.92189 0 194100 -515.922 -515.922 -0.70889003 -3.6208836 1.4283781 0.06583543 -515.922 0 194200 -515.922 -515.922 -0.3777344 -1.272459 0.59490814 -0.45565237 -515.922 0 194300 -515.922 -515.922 1.4981409 1.3826454 1.1528842 1.9588931 -515.922 0 194400 -515.922 -515.922 0.21122957 -1.0623146 0.93827466 0.75772865 -515.922 0 194500 -515.922 -515.922 -0.010994516 -0.0079975163 0.028663302 -0.053649335 -515.922 0 194536 -515.922 -515.922 0.0055518496 0.0039845989 0.0069757193 0.0056952306 -515.922 0 Loop time of 0.756091 on 1 procs for 504 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 = -515.921887676 -515.922004964 -515.922004964 Force two-norm initial, final = 0.550353 7.89062e-06 Force max component initial, final = 0.416611 5.50674e-06 Final line search alpha, max atom move = 1 5.50674e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67819 | 0.67819 | 0.67819 | 0.0 | 89.70 Neigh | 0.0058858 | 0.0058858 | 0.0058858 | 0.0 | 0.78 Comm | 0.017966 | 0.017966 | 0.017966 | 0.0 | 2.38 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.06 Other | | 0.05343 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27867 ave 27867 max 27867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27867 Ave neighs/atom = 240.233 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 : 194536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194536 -515.86171 -515.86171 71.620344 22.946369 -90.123809 282.03847 -515.86171 0 194600 -515.86199 -515.86199 3.9686807 1.8310665 6.6005307 3.474445 -515.86199 0 194700 -515.862 -515.862 -0.020186932 -0.046588238 0.11960748 -0.13358004 -515.862 0 194773 -515.862 -515.862 -0.0046858818 0.0015749747 -0.03000448 0.01437186 -515.862 0 Loop time of 0.388787 on 1 procs for 237 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.861706651 -515.861995742 -515.861995742 Force two-norm initial, final = 0.247812 3.07448e-05 Force max component initial, final = 0.222697 2.36938e-05 Final line search alpha, max atom move = 1 2.36938e-05 Iterations, force evaluations = 237 474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32809 | 0.32809 | 0.32809 | 0.0 | 84.39 Neigh | 0.024142 | 0.024142 | 0.024142 | 0.0 | 6.21 Comm | 0.0099835 | 0.0099835 | 0.0099835 | 0.0 | 2.57 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.01 Modify | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.07 Other | | 0.02626 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27883 ave 27883 max 27883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27883 Ave neighs/atom = 240.371 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 : 194773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194773 -515.80266 -515.80266 35.881506 -564.57699 419.43985 252.78166 -515.80266 0 194800 -515.803 -515.803 15.960562 27.621612 33.614072 -13.353998 -515.803 0 194900 -515.80302 -515.80302 -0.046642817 0.18326737 0.065763283 -0.38895911 -515.80302 0 195000 -515.80302 -515.80302 0.049816405 -0.10954342 0.12420898 0.13478365 -515.80302 0 195039 -515.80302 -515.80302 -0.040892369 -0.020442148 -0.062053589 -0.04018137 -515.80302 0 Loop time of 0.425732 on 1 procs for 266 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.802664194 -515.803018622 -515.803018622 Force two-norm initial, final = 0.595172 9.41252e-05 Force max component initial, final = 0.44581 4.89908e-05 Final line search alpha, max atom move = 1 4.89908e-05 Iterations, force evaluations = 266 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3706 | 0.3706 | 0.3706 | 0.0 | 87.05 Neigh | 0.014897 | 0.014897 | 0.014897 | 0.0 | 3.50 Comm | 0.010298 | 0.010298 | 0.010298 | 0.0 | 2.42 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00026846 | 0.00026846 | 0.00026846 | 0.0 | 0.06 Other | | 0.0296 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27863 ave 27863 max 27863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27863 Ave neighs/atom = 240.198 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 : 195039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195039 -515.72288 -515.72288 75.07666 -554.38096 412.57711 367.03383 -515.72288 0 195100 -515.72347 -515.72347 -11.25008 -23.39422 -12.885505 2.5294835 -515.72347 0 195200 -515.72348 -515.72348 -3.6903619 -4.377997 -3.6525395 -3.0405494 -515.72348 0 195300 -515.72348 -515.72348 -4.083501 -4.1087115 -5.342113 -2.7996786 -515.72348 0 195400 -515.72348 -515.72348 -11.23082 7.2110896 -18.046693 -22.856855 -515.72348 0 195500 -515.72348 -515.72348 -0.42724635 -1.0430431 1.1250402 -1.3637361 -515.72348 0 195600 -515.72348 -515.72348 -0.50923126 0.46686374 -1.2554349 -0.73912262 -515.72348 0 195700 -515.72348 -515.72348 -0.23393001 -0.36947736 0.21924573 -0.5515584 -515.72348 0 195800 -515.72348 -515.72348 0.004066913 -0.0062429056 0.0017800961 0.016663549 -515.72348 0 195900 -515.72348 -515.72348 6.5737806e-06 -5.7657069e-05 5.79081e-05 1.9470311e-05 -515.72348 0 196000 -515.72348 -515.72348 6.7012952e-09 -3.5237108e-08 -8.0958823e-08 1.3629982e-07 -515.72348 0 196053 -515.72348 -515.72348 -4.2204166e-08 7.9384749e-08 1.1395737e-08 -2.1739298e-07 -515.72348 0 Loop time of 1.57511 on 1 procs for 1014 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 = -515.722882997 -515.72348464 -515.72348464 Force two-norm initial, final = 0.627001 1.83796e-10 Force max component initial, final = 0.437771 1.71653e-10 Final line search alpha, max atom move = 1 1.71653e-10 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3997 | 1.3997 | 1.3997 | 0.0 | 88.86 Neigh | 0.026157 | 0.026157 | 0.026157 | 0.0 | 1.66 Comm | 0.037078 | 0.037078 | 0.037078 | 0.0 | 2.35 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.02 Modify | 0.0010478 | 0.0010478 | 0.0010478 | 0.0 | 0.07 Other | | 0.1109 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27879 ave 27879 max 27879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27879 Ave neighs/atom = 240.336 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 : 196053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196053 -515.6328 -515.6328 115.91517 -489.25939 384.79489 452.21 -515.6328 0 196100 -515.63359 -515.63359 -2.7222621 -7.8057402 -21.003953 20.642907 -515.63359 0 196200 -515.63361 -515.63361 -2.3015695 2.4844242 -9.0001857 -0.38894705 -515.63361 0 196300 -515.63361 -515.63361 -0.65743093 -0.94313747 -0.57294467 -0.45621066 -515.63361 0 196400 -515.63361 -515.63361 -0.16479691 0.43324149 -1.1258497 0.19821747 -515.63361 0 196445 -515.63361 -515.63361 0.0051365897 0.037298553 -0.022936772 0.0010479881 -515.63361 0 Loop time of 0.63136 on 1 procs for 392 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 = -515.6328039 -515.63361236 -515.63361236 Force two-norm initial, final = 0.620208 5.50076e-05 Force max component initial, final = 0.38637 2.94643e-05 Final line search alpha, max atom move = 1 2.94643e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53245 | 0.53245 | 0.53245 | 0.0 | 84.33 Neigh | 0.040468 | 0.040468 | 0.040468 | 0.0 | 6.41 Comm | 0.015969 | 0.015969 | 0.015969 | 0.0 | 2.53 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.06 Other | | 0.04198 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27903 ave 27903 max 27903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27903 Ave neighs/atom = 240.543 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 : 196445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196445 -515.5424 -515.5424 155.27068 -379.50467 338.79176 506.52494 -515.5424 0 196500 -515.5433 -515.5433 -8.0815603 -4.9266965 -6.2813463 -13.036638 -515.5433 0 196600 -515.54332 -515.54332 0.94445079 -0.3214204 2.1352087 1.0195641 -515.54332 0 196700 -515.54332 -515.54332 -0.44942343 -0.19084904 -0.96748706 -0.18993419 -515.54332 0 196800 -515.54332 -515.54332 0.0083865914 -0.023854564 -0.027585814 0.076600152 -515.54332 0 196900 -515.54332 -515.54332 0.0002017331 0.00010070676 0.00029607991 0.00020841262 -515.54332 0 196917 -515.54332 -515.54332 -0.0002025685 -0.00011210508 -0.00030659956 -0.00018900086 -515.54332 0 Loop time of 0.762729 on 1 procs for 472 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 = -515.542399757 -515.543317258 -515.543317258 Force two-norm initial, final = 0.581831 3.16456e-07 Force max component initial, final = 0.40004 2.42146e-07 Final line search alpha, max atom move = 1 2.42146e-07 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66853 | 0.66853 | 0.66853 | 0.0 | 87.65 Neigh | 0.020797 | 0.020797 | 0.020797 | 0.0 | 2.73 Comm | 0.018602 | 0.018602 | 0.018602 | 0.0 | 2.44 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.07 Other | | 0.05416 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27931 ave 27931 max 27931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27931 Ave neighs/atom = 240.784 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 : 196917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196917 -515.46036 -515.46036 183.54771 -248.92205 278.46808 521.0971 -515.46036 0 197000 -515.46124 -515.46124 -30.942463 -13.35882 -59.389303 -20.079267 -515.46124 0 197100 -515.46125 -515.46125 -0.67757794 -1.6639012 -0.15384762 -0.21498506 -515.46125 0 197200 -515.46125 -515.46125 -0.13394402 0.027396542 -0.20716935 -0.22205927 -515.46125 0 197300 -515.46125 -515.46125 0.0056671142 0.020809152 -0.015402245 0.011594435 -515.46125 0 197400 -515.46125 -515.46125 0.00030118405 -0.00016225622 -0.00032754363 0.001393352 -515.46125 0 197500 -515.46125 -515.46125 1.7779728e-05 -0.00019162484 0.00036834217 -0.00012337815 -515.46125 0 197600 -515.46125 -515.46125 -3.7394272e-07 -6.618924e-07 -9.1149509e-09 -4.508208e-07 -515.46125 0 197700 -515.46125 -515.46125 -1.0796743e-08 -1.188478e-09 -1.6433691e-08 -1.4768059e-08 -515.46125 0 197785 -515.46125 -515.46125 3.531553e-09 -1.4771421e-09 -7.302631e-09 1.9374432e-08 -515.46125 0 Loop time of 1.37213 on 1 procs for 868 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 = -515.460358368 -515.461246347 -515.461246347 Force two-norm initial, final = 0.521497 2.04398e-11 Force max component initial, final = 0.411598 1.53026e-11 Final line search alpha, max atom move = 1 1.53026e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.212 | 1.212 | 1.212 | 0.0 | 88.33 Neigh | 0.030988 | 0.030988 | 0.030988 | 0.0 | 2.26 Comm | 0.032613 | 0.032613 | 0.032613 | 0.0 | 2.38 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00091267 | 0.00091267 | 0.00091267 | 0.0 | 0.07 Other | | 0.09544 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27971 ave 27971 max 27971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27971 Ave neighs/atom = 241.129 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 : 197785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197785 -515.39343 -515.39343 187.34014 -134.97555 207.59499 489.40098 -515.39343 0 197800 -515.39399 -515.39399 -31.130482 -53.085642 2.3842238 -42.690028 -515.39399 0 197900 -515.39414 -515.39414 0.2330706 4.5430569 -2.8688317 -0.97501337 -515.39414 0 198000 -515.39414 -515.39414 -0.6100864 -0.70103205 -1.1196027 -0.0096244797 -515.39414 0 198100 -515.39414 -515.39414 -0.30791319 -0.4946062 -0.27156738 -0.15756598 -515.39414 0 198200 -515.39414 -515.39414 -0.034926161 -0.037991232 -0.075584006 0.0087967554 -515.39414 0 198300 -515.39414 -515.39414 0.00058018849 0.00073839792 0.0014397736 -0.000437606 -515.39414 0 198400 -515.39414 -515.39414 -3.2496686e-07 2.7408723e-06 -1.4947019e-06 -2.2210709e-06 -515.39414 0 198500 -515.39414 -515.39414 -5.0451277e-07 -6.4516815e-07 -4.7924991e-07 -3.8912026e-07 -515.39414 0 198600 -515.39414 -515.39414 -8.5959637e-09 -7.326033e-09 -1.3239145e-08 -5.2227132e-09 -515.39414 0 198601 -515.39414 -515.39414 2.8597508e-09 2.3803858e-08 -1.3795222e-08 -1.4293839e-09 -515.39414 0 Loop time of 1.26652 on 1 procs for 816 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 = -515.393429018 -515.394140042 -515.394140042 Force two-norm initial, final = 0.446102 2.18896e-11 Force max component initial, final = 0.386618 1.88085e-11 Final line search alpha, max atom move = 1 1.88085e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1206 | 1.1206 | 1.1206 | 0.0 | 88.48 Neigh | 0.027279 | 0.027279 | 0.027279 | 0.0 | 2.15 Comm | 0.029989 | 0.029989 | 0.029989 | 0.0 | 2.37 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 0.06 Other | | 0.08762 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27943 ave 27943 max 27943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27943 Ave neighs/atom = 240.888 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 : 198601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198601 -515.34621 -515.34621 164.36908 -53.477982 130.45857 416.12664 -515.34621 0 198700 -515.34665 -515.34665 -1.0656895 -2.8580668 1.0334585 -1.3724603 -515.34665 0 198800 -515.34665 -515.34665 0.78699573 0.81932298 1.5173379 0.024326252 -515.34665 0 198900 -515.34665 -515.34665 -0.59876503 -0.56727471 -0.47239225 -0.75662814 -515.34665 0 199000 -515.34665 -515.34665 -0.0015951377 0.0070881197 -0.0069382914 -0.0049352412 -515.34665 0 199100 -515.34665 -515.34665 -0.00041284084 -0.00045852312 -0.00044927786 -0.00033072153 -515.34665 0 199200 -515.34665 -515.34665 2.5932101e-07 -1.5848018e-07 -1.9317925e-06 2.8682357e-06 -515.34665 0 199254 -515.34665 -515.34665 -2.9348389e-07 -2.8982143e-07 -2.6886857e-07 -3.2176167e-07 -515.34665 0 Loop time of 1.02938 on 1 procs for 653 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.346208622 -515.346654549 -515.346654549 Force two-norm initial, final = 0.355717 4.069e-10 Force max component initial, final = 0.328782 2.54218e-10 Final line search alpha, max atom move = 1 2.54218e-10 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90112 | 0.90112 | 0.90112 | 0.0 | 87.54 Neigh | 0.031816 | 0.031816 | 0.031816 | 0.0 | 3.09 Comm | 0.024645 | 0.024645 | 0.024645 | 0.0 | 2.39 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.06 Other | | 0.071 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27945 ave 27945 max 27945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27945 Ave neighs/atom = 240.905 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 : 199254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199254 -515.32122 -515.32122 115.0943 -11.652354 49.664862 307.27039 -515.32122 0 199300 -515.3214 -515.3214 -0.02382996 1.5840631 -5.8266171 4.1710642 -515.3214 0 199400 -515.32141 -515.32141 -0.44212589 -0.77892674 0.48603235 -1.0334833 -515.32141 0 199500 -515.32141 -515.32141 -0.086541086 -0.48602039 0.41552861 -0.18913147 -515.32141 0 199600 -515.32141 -515.32141 -0.29416747 -0.43713188 -0.15374386 -0.29162666 -515.32141 0 199700 -515.32141 -515.32141 0.002065131 0.0025755911 0.0041032069 -0.00048340497 -515.32141 0 199800 -515.32141 -515.32141 1.437448e-08 -1.9854968e-06 2.0575887e-06 -2.8968549e-08 -515.32141 0 199828 -515.32141 -515.32141 -5.3186521e-06 -1.6064521e-05 7.5257433e-06 -7.4171787e-06 -515.32141 0 Loop time of 0.878518 on 1 procs for 574 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 = -515.321219152 -515.321408468 -515.321408468 Force two-norm initial, final = 0.249834 1.52542e-08 Force max component initial, final = 0.242806 1.26955e-08 Final line search alpha, max atom move = 1 1.26955e-08 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78376 | 0.78376 | 0.78376 | 0.0 | 89.21 Neigh | 0.012716 | 0.012716 | 0.012716 | 0.0 | 1.45 Comm | 0.020445 | 0.020445 | 0.020445 | 0.0 | 2.33 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.07 Other | | 0.06087 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27929 ave 27929 max 27929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27929 Ave neighs/atom = 240.767 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 : 199828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199828 -515.31927 -515.31927 48.679412 4.4523737 -31.512558 173.09842 -515.31927 0 199900 -515.31931 -515.31931 -0.25100563 -2.4565005 3.3461175 -1.6426339 -515.31931 0 200000 -515.31932 -515.31932 0.34784526 0.16799315 1.1149855 -0.23944283 -515.31932 0 200100 -515.31932 -515.31932 -0.23204514 0.12969139 -0.37282537 -0.45300143 -515.31932 0 200200 -515.31932 -515.31932 0.019210031 -0.026448549 0.13769254 -0.0536139 -515.31932 0 200300 -515.31932 -515.31932 0.0036730729 0.0018111625 0.0029755332 0.0062325229 -515.31932 0 200400 -515.31932 -515.31932 6.1946514e-06 3.9686117e-05 -1.1865434e-05 -9.2367289e-06 -515.31932 0 200500 -515.31932 -515.31932 4.2407018e-06 9.0047615e-06 1.9286254e-06 1.7887184e-06 -515.31932 0 200600 -515.31932 -515.31932 -1.0658477e-06 -1.2375576e-06 -1.1116451e-06 -8.4834035e-07 -515.31932 0 200685 -515.31932 -515.31932 5.9087239e-09 1.9269237e-08 -8.827051e-09 7.2839855e-09 -515.31932 0 Loop time of 1.36664 on 1 procs for 857 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.319271252 -515.319315932 -515.319315932 Force two-norm initial, final = 0.140529 1.81664e-11 Force max component initial, final = 0.136796 1.52286e-11 Final line search alpha, max atom move = 1 1.52286e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2238 | 1.2238 | 1.2238 | 0.0 | 89.55 Neigh | 0.01231 | 0.01231 | 0.01231 | 0.0 | 0.90 Comm | 0.031767 | 0.031767 | 0.031767 | 0.0 | 2.32 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.00090289 | 0.00090289 | 0.00090289 | 0.0 | 0.07 Other | | 0.09763 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 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 : 200685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200685 -515.33976 -515.33976 -16.574079 27.790224 -108.98378 31.471322 -515.33976 0 200700 -515.33982 -515.33982 4.2660984 20.871393 2.8898868 -10.962985 -515.33982 0 200800 -515.33982 -515.33982 -2.37462 -2.4725319 -3.9682369 -0.68309124 -515.33982 0 200900 -515.33982 -515.33982 -0.097943324 -1.5664476 0.37901193 0.89360575 -515.33982 0 201000 -515.33982 -515.33982 0.52168569 0.16445578 0.67562394 0.72497736 -515.33982 0 201100 -515.33982 -515.33982 0.0039951299 0.0035591748 0.0036093123 0.0048169027 -515.33982 0 201200 -515.33982 -515.33982 1.6091773e-07 -2.3348602e-08 1.6497917e-07 3.4112262e-07 -515.33982 0 201289 -515.33982 -515.33982 -3.4263518e-09 1.9282355e-09 -3.3390116e-09 -8.8682794e-09 -515.33982 0 Loop time of 0.98073 on 1 procs for 604 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 = -515.339756203 -515.339823457 -515.339823457 Force two-norm initial, final = 0.103534 1.20459e-11 Force max component initial, final = 0.0861306 7.00845e-12 Final line search alpha, max atom move = 1 7.00845e-12 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87533 | 0.87533 | 0.87533 | 0.0 | 89.25 Neigh | 0.011101 | 0.011101 | 0.011101 | 0.0 | 1.13 Comm | 0.023247 | 0.023247 | 0.023247 | 0.0 | 2.37 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 0.06 Other | | 0.07027 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27939 ave 27939 max 27939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27939 Ave neighs/atom = 240.853 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 : 201289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201289 -515.38077 -515.38077 -66.168224 81.337639 -180.57222 -99.270093 -515.38077 0 201300 -515.38097 -515.38097 11.471905 11.7801 12.655236 9.9803788 -515.38097 0 201400 -515.381 -515.381 -3.0190931 -0.90415194 -4.0246654 -4.128462 -515.381 0 201500 -515.381 -515.381 1.5680325 2.2771063 2.2242426 0.20274856 -515.381 0 201600 -515.381 -515.381 0.56340648 1.2967048 0.91668104 -0.52316642 -515.381 0 201700 -515.381 -515.381 -0.083332381 -0.33395272 -0.004215929 0.088171503 -515.381 0 201800 -515.381 -515.381 -0.0020399421 -0.0010314662 -0.0017089491 -0.003379411 -515.381 0 201900 -515.381 -515.381 -0.0059372337 -0.0027062966 -0.0070762835 -0.0080291211 -515.381 0 202000 -515.381 -515.381 -0.00079926948 -0.00081540802 -0.00080033478 -0.00078206565 -515.381 0 202043 -515.381 -515.381 2.9777593e-06 6.3929464e-05 -0.00010102792 4.6031738e-05 -515.381 0 Loop time of 1.15626 on 1 procs for 754 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 = -515.380770281 -515.380997684 -515.380997684 Force two-norm initial, final = 0.191966 1.02896e-07 Force max component initial, final = 0.142705 7.98408e-08 Final line search alpha, max atom move = 1 7.98408e-08 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.042 | 1.042 | 1.042 | 0.0 | 90.12 Neigh | 0.0050981 | 0.0050981 | 0.0050981 | 0.0 | 0.44 Comm | 0.026615 | 0.026615 | 0.026615 | 0.0 | 2.30 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 0.07 Other | | 0.08153 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27958 ave 27958 max 27958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27958 Ave neighs/atom = 241.017 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 : 202043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202043 -515.43892 -515.43892 -96.640557 165.59854 -246.34704 -209.17318 -515.43892 0 202100 -515.43935 -515.43935 8.0192778 12.5845 14.7571 -3.2837662 -515.43935 0 202200 -515.43936 -515.43936 -0.46866205 -0.76080121 -0.37234999 -0.27283495 -515.43936 0 202300 -515.43936 -515.43936 -0.041972803 0.016230023 -0.087635997 -0.054512437 -515.43936 0 202400 -515.43936 -515.43936 0.027305875 0.19755532 -0.011082659 -0.10455503 -515.43936 0 202500 -515.43936 -515.43936 0.00096968341 0.024251658 -0.019130146 -0.0022124615 -515.43936 0 202600 -515.43936 -515.43936 -1.7197706e-05 -1.210754e-05 -1.9759655e-05 -1.9725923e-05 -515.43936 0 202700 -515.43936 -515.43936 2.1340671e-07 -3.7337777e-07 7.1829597e-07 2.9530194e-07 -515.43936 0 202800 -515.43936 -515.43936 5.8489115e-08 8.1011416e-08 3.5882343e-08 5.8573588e-08 -515.43936 0 202817 -515.43936 -515.43936 1.4025076e-09 2.6388544e-10 2.5112234e-09 1.4324138e-09 -515.43936 0 Loop time of 1.22357 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 = -515.438915419 -515.43935739 -515.43935739 Force two-norm initial, final = 0.304853 6.17915e-12 Force max component initial, final = 0.194674 1.98444e-12 Final line search alpha, max atom move = 1 1.98444e-12 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0794 | 1.0794 | 1.0794 | 0.0 | 88.21 Neigh | 0.030624 | 0.030624 | 0.030624 | 0.0 | 2.50 Comm | 0.028884 | 0.028884 | 0.028884 | 0.0 | 2.36 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.06 Other | | 0.08375 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27989 ave 27989 max 27989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27989 Ave neighs/atom = 241.284 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 : 202817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202817 -515.50914 -515.50914 -106.8557 273.08109 -304.51268 -289.13551 -515.50914 0 202900 -515.50975 -515.50975 9.4683895 6.4827765 5.8020091 16.120383 -515.50975 0 203000 -515.50975 -515.50975 0.051041188 0.68064223 -0.31143912 -0.21607955 -515.50975 0 203100 -515.50975 -515.50975 -0.0054527374 -0.07689594 0.14114397 -0.080606241 -515.50975 0 203200 -515.50975 -515.50975 -0.015225602 -0.030038339 -0.0032175565 -0.01242091 -515.50975 0 203300 -515.50975 -515.50975 -5.2122376e-05 -5.6213128e-05 -5.1004924e-05 -4.9149076e-05 -515.50975 0 203400 -515.50975 -515.50975 -4.3727177e-07 3.2278281e-08 -8.2154267e-07 -5.2255092e-07 -515.50975 0 203483 -515.50975 -515.50975 -2.396901e-09 -2.1554724e-09 -2.6364794e-09 -2.3987512e-09 -515.50975 0 Loop time of 1.0983 on 1 procs for 666 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 = -515.50913502 -515.509751859 -515.509751859 Force two-norm initial, final = 0.41251 4.3351e-12 Force max component initial, final = 0.240616 2.08327e-12 Final line search alpha, max atom move = 1 2.08327e-12 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96412 | 0.96412 | 0.96412 | 0.0 | 87.78 Neigh | 0.03109 | 0.03109 | 0.03109 | 0.0 | 2.83 Comm | 0.02623 | 0.02623 | 0.02623 | 0.0 | 2.39 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.01 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.07 Other | | 0.07601 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27985 ave 27985 max 27985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27985 Ave neighs/atom = 241.25 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 : 203483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203483 -515.58455 -515.58455 -101.84512 377.28541 -352.14062 -330.68017 -515.58455 0 203500 -515.58514 -515.58514 -6.9901056 -30.362987 128.66585 -119.27318 -515.58514 0 203600 -515.58523 -515.58523 2.9719598 -6.5785921 4.0419252 11.452546 -515.58523 0 203700 -515.58523 -515.58523 -0.040998705 -0.0014172712 0.10603203 -0.22761087 -515.58523 0 203800 -515.58523 -515.58523 0.074722276 -0.057271074 0.09191476 0.18952314 -515.58523 0 203900 -515.58523 -515.58523 -0.026405392 -0.028880815 -0.020105371 -0.030229989 -515.58523 0 204000 -515.58523 -515.58523 -2.4935794e-05 -2.3757938e-06 7.6410089e-05 -0.00014884168 -515.58523 0 204100 -515.58523 -515.58523 1.5101224e-06 3.0202732e-06 5.4366506e-06 -3.9265565e-06 -515.58523 0 204189 -515.58523 -515.58523 8.3316993e-09 9.1881769e-09 9.5137588e-09 6.2931623e-09 -515.58523 0 Loop time of 1.1206 on 1 procs for 706 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.584551007 -515.585232785 -515.585232785 Force two-norm initial, final = 0.498336 3.50534e-11 Force max component initial, final = 0.298087 8.45483e-12 Final line search alpha, max atom move = 1 8.45483e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9782 | 0.9782 | 0.9782 | 0.0 | 87.29 Neigh | 0.039524 | 0.039524 | 0.039524 | 0.0 | 3.53 Comm | 0.02678 | 0.02678 | 0.02678 | 0.0 | 2.39 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.07 Other | | 0.07521 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28005 ave 28005 max 28005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28005 Ave neighs/atom = 241.422 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 204189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204189 -515.65661 -515.65661 -83.318934 461.59657 -385.39227 -326.1611 -515.65661 0 204200 -515.65711 -515.65711 36.782427 56.782075 28.150804 25.414403 -515.65711 0 204300 -515.65721 -515.65721 -3.7517322 0.29982584 -7.0317296 -4.5232928 -515.65721 0 204400 -515.65721 -515.65721 -1.788752 -0.43073989 -2.53263 -2.402886 -515.65721 0 204500 -515.65721 -515.65721 -0.62284097 -0.71497735 0.090339365 -1.2438849 -515.65721 0 204600 -515.65721 -515.65721 -0.54167233 -0.59222456 -0.43064113 -0.60215131 -515.65721 0 204700 -515.65721 -515.65721 -0.27083919 -0.41235369 -0.24989873 -0.15026516 -515.65721 0 204800 -515.65721 -515.65721 -0.1538676 -0.18021725 -0.1058123 -0.17557324 -515.65721 0 204900 -515.65721 -515.65721 -0.002868798 -0.0031993028 -0.0015556905 -0.0038514006 -515.65721 0 205000 -515.65721 -515.65721 4.4257475e-06 4.0062856e-05 4.1207758e-05 -6.7993371e-05 -515.65721 0 205100 -515.65721 -515.65721 -7.1489925e-08 -1.7371255e-07 1.3139351e-07 -1.7215074e-07 -515.65721 0 205164 -515.65721 -515.65721 3.7859133e-08 4.7335966e-08 4.0784651e-08 2.5456783e-08 -515.65721 0 Loop time of 1.51854 on 1 procs for 975 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 = -515.656607166 -515.657212405 -515.657212405 Force two-norm initial, final = 0.550714 5.4283e-11 Force max component initial, final = 0.364663 3.73837e-11 Final line search alpha, max atom move = 1 3.73837e-11 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3524 | 1.3524 | 1.3524 | 0.0 | 89.06 Neigh | 0.025956 | 0.025956 | 0.025956 | 0.0 | 1.71 Comm | 0.034818 | 0.034818 | 0.034818 | 0.0 | 2.29 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.01 Modify | 0.0010145 | 0.0010145 | 0.0010145 | 0.0 | 0.07 Other | | 0.1042 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28001 ave 28001 max 28001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28001 Ave neighs/atom = 241.388 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 : 205164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205164 -515.71569 -515.71569 -53.945649 511.73856 -400.68262 -272.89289 -515.71569 0 205200 -515.71609 -515.71609 24.784786 3.9871387 52.493602 17.873618 -515.71609 0 205300 -515.7161 -515.7161 1.8546183 1.6158027 2.2167156 1.7313368 -515.7161 0 205400 -515.7161 -515.7161 0.10055456 0.77068214 0.15811834 -0.62713679 -515.7161 0 205500 -515.7161 -515.7161 0.035365818 -0.040905553 0.014139471 0.13286354 -515.7161 0 205600 -515.7161 -515.7161 -5.1131483e-06 -1.7365889e-05 -7.8802491e-05 8.0828935e-05 -515.7161 0 205700 -515.7161 -515.7161 -1.2916726e-05 -0.00016289174 9.1856996e-05 3.2284571e-05 -515.7161 0 205750 -515.7161 -515.7161 -1.2616377e-07 5.9585637e-07 1.3392873e-06 -2.313635e-06 -515.7161 0 Loop time of 0.955755 on 1 procs for 586 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 = -515.715688454 -515.716104337 -515.716104337 Force two-norm initial, final = 0.562755 3.07088e-09 Force max component initial, final = 0.40424 1.82773e-09 Final line search alpha, max atom move = 1 1.82773e-09 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84936 | 0.84936 | 0.84936 | 0.0 | 88.87 Neigh | 0.015778 | 0.015778 | 0.015778 | 0.0 | 1.65 Comm | 0.022241 | 0.022241 | 0.022241 | 0.0 | 2.33 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00062633 | 0.00062633 | 0.00062633 | 0.0 | 0.07 Other | | 0.06762 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28013 ave 28013 max 28013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28013 Ave neighs/atom = 241.491 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 : 205750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205750 -515.75207 -515.75207 -17.674006 516.243 -395.53238 -173.73265 -515.75207 0 205800 -515.75226 -515.75226 -4.380021 -8.7649967 -2.9247381 -1.4503281 -515.75226 0 205900 -515.75227 -515.75227 0.071548655 0.42469105 1.2703677 -1.4804128 -515.75227 0 206000 -515.75227 -515.75227 0.15431972 0.73815049 -0.096939003 -0.17825233 -515.75227 0 206100 -515.75227 -515.75227 0.0096104852 0.019147821 0.045250013 -0.035566379 -515.75227 0 206200 -515.75227 -515.75227 -1.0153726e-05 0.00019477877 -0.00072244712 0.00049720717 -515.75227 0 206300 -515.75227 -515.75227 -5.7464659e-09 -1.8810379e-09 -3.711501e-09 -1.1646859e-08 -515.75227 0 206383 -515.75227 -515.75227 5.2075152e-09 4.6101137e-09 5.024757e-09 5.9876747e-09 -515.75227 0 Loop time of 0.997507 on 1 procs for 633 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 = -515.75206599 -515.752265965 -515.752265965 Force two-norm initial, final = 0.533677 1.07411e-11 Force max component initial, final = 0.407774 4.72984e-12 Final line search alpha, max atom move = 1 4.72984e-12 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.896 | 0.896 | 0.896 | 0.0 | 89.82 Neigh | 0.0088482 | 0.0088482 | 0.0088482 | 0.0 | 0.89 Comm | 0.02283 | 0.02283 | 0.02283 | 0.0 | 2.29 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.06 Other | | 0.06905 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27988 ave 27988 max 27988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27988 Ave neighs/atom = 241.276 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206383 -515.75703 -515.75703 21.56562 469.99658 -369.17864 -36.121079 -515.75703 0 206400 -515.75711 -515.75711 5.5145012 -4.7058265 9.1371821 12.112148 -515.75711 0 206500 -515.75711 -515.75711 -1.7828098 -2.2963504 -1.9125267 -1.1395524 -515.75711 0 206600 -515.75711 -515.75711 -0.15253335 -0.21669726 0.056221477 -0.29712427 -515.75711 0 206700 -515.75711 -515.75711 -0.16934732 -0.074655275 -0.03764234 -0.39574434 -515.75711 0 206800 -515.75711 -515.75711 0.24975803 0.28534457 0.19275029 0.27117922 -515.75711 0 206900 -515.75711 -515.75711 0.00027992082 -0.00033711466 0.0015479499 -0.00037107276 -515.75711 0 207000 -515.75711 -515.75711 0.00013156792 -0.00022698899 8.9528533e-05 0.00053216421 -515.75711 0 207073 -515.75711 -515.75711 -2.9157888e-05 -1.7751705e-05 -4.4146483e-05 -2.5575476e-05 -515.75711 0 Loop time of 1.04831 on 1 procs for 690 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.757028417 -515.757107626 -515.757107626 Force two-norm initial, final = 0.473145 4.41441e-08 Force max component initial, final = 0.371234 3.48768e-08 Final line search alpha, max atom move = 1 3.48768e-08 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94948 | 0.94948 | 0.94948 | 0.0 | 90.57 Neigh | 0.0021281 | 0.0021281 | 0.0021281 | 0.0 | 0.20 Comm | 0.023443 | 0.023443 | 0.023443 | 0.0 | 2.24 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.07 Other | | 0.07244 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27982 ave 27982 max 27982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27982 Ave neighs/atom = 241.224 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 : 207073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207073 -515.72402 -515.72402 60.981531 376.34028 -322.91675 129.52106 -515.72402 0 207100 -515.72419 -515.72419 1.9855608 -16.044539 -1.0453808 23.046602 -515.72419 0 207200 -515.7242 -515.7242 0.70578816 0.22361137 1.1461018 0.74765136 -515.7242 0 207300 -515.7242 -515.7242 -0.044696937 0.1449426 -0.18309071 -0.095942694 -515.7242 0 207326 -515.7242 -515.7242 0.037316426 0.021708857 0.053345528 0.036894892 -515.7242 0 Loop time of 0.433299 on 1 procs for 253 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.724019184 -515.724198556 -515.724198556 Force two-norm initial, final = 0.409105 6.502e-05 Force max component initial, final = 0.297261 4.21451e-05 Final line search alpha, max atom move = 1 4.21451e-05 Iterations, force evaluations = 253 506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37328 | 0.37328 | 0.37328 | 0.0 | 86.15 Neigh | 0.019358 | 0.019358 | 0.019358 | 0.0 | 4.47 Comm | 0.010539 | 0.010539 | 0.010539 | 0.0 | 2.43 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.07 Other | | 0.02977 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27987 ave 27987 max 27987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27987 Ave neighs/atom = 241.267 Neighbor list builds = 29 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 : 207326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207326 -515.64959 -515.64959 99.613633 247.223 -260.06876 311.68665 -515.64959 0 207400 -515.65019 -515.65019 -2.6500649 13.073969 -29.10172 8.0775562 -515.65019 0 207500 -515.65019 -515.65019 2.3810648 3.5506034 1.6721078 1.9204831 -515.65019 0 207600 -515.65019 -515.65019 0.19808407 -0.2303963 -0.32691175 1.1515603 -515.65019 0 207700 -515.65019 -515.65019 -0.010968508 -0.0023361616 0.04299546 -0.073564822 -515.65019 0 207756 -515.65019 -515.65019 0.042191818 -0.0065451518 0.091264636 0.041855969 -515.65019 0 Loop time of 0.697914 on 1 procs for 430 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 = -515.649594037 -515.650193517 -515.650193517 Force two-norm initial, final = 0.393087 7.99711e-05 Force max component initial, final = 0.246204 7.21057e-05 Final line search alpha, max atom move = 1 7.21057e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60732 | 0.60732 | 0.60732 | 0.0 | 87.02 Neigh | 0.025853 | 0.025853 | 0.025853 | 0.0 | 3.70 Comm | 0.016715 | 0.016715 | 0.016715 | 0.0 | 2.40 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 0.07 Other | | 0.04747 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5509 ave 5509 max 5509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27995 ave 27995 max 27995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27995 Ave neighs/atom = 241.336 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 : 207756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207756 -515.53406 -515.53406 137.23897 100.11166 -187.48658 499.09185 -515.53406 0 207800 -515.5354 -515.5354 -6.3771408 -7.9718715 -7.0969588 -4.0625922 -515.5354 0 207900 -515.53545 -515.53545 0.32066191 0.14968856 0.34203384 0.47026332 -515.53545 0 208000 -515.53545 -515.53545 -0.46384623 -0.54116611 -0.72701919 -0.1233534 -515.53545 0 208100 -515.53545 -515.53545 0.068779415 0.12015207 0.10029872 -0.014112546 -515.53545 0 208200 -515.53545 -515.53545 -0.0052974104 -0.0050561676 -0.0066012558 -0.0042348079 -515.53545 0 208300 -515.53545 -515.53545 -5.4466891e-05 -6.3004035e-05 -0.00010085103 4.5439302e-07 -515.53545 0 208363 -515.53545 -515.53545 5.7005961e-07 2.0830222e-06 -8.0818655e-06 7.7090222e-06 -515.53545 0 Loop time of 0.963813 on 1 procs for 607 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 = -515.534058873 -515.535446354 -515.535446354 Force two-norm initial, final = 0.462925 8.9994e-09 Force max component initial, final = 0.394273 6.38577e-09 Final line search alpha, max atom move = 1 6.38577e-09 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84416 | 0.84416 | 0.84416 | 0.0 | 87.58 Neigh | 0.030979 | 0.030979 | 0.030979 | 0.0 | 3.21 Comm | 0.022989 | 0.022989 | 0.022989 | 0.0 | 2.39 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.06 Other | | 0.06498 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27972 ave 27972 max 27972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27972 Ave neighs/atom = 241.138 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 : 208363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208363 -515.38173 -515.38173 175.27607 -43.288829 -114.10043 683.21746 -515.38173 0 208400 -515.38415 -515.38415 -29.40219 -88.260964 -52.557811 52.612207 -515.38415 0 208500 -515.38426 -515.38426 0.95086751 2.3849817 -2.6415353 3.1091561 -515.38426 0 208600 -515.38426 -515.38426 -0.89293462 -0.66590501 -3.9694872 1.9565884 -515.38426 0 208700 -515.38426 -515.38426 -0.086605989 0.16997772 -0.29416233 -0.13563335 -515.38426 0 208800 -515.38426 -515.38426 -0.0023303294 -0.0071104075 0.002213274 -0.0020938548 -515.38426 0 208818 -515.38426 -515.38426 -0.00019156559 -3.7847294e-05 -0.0012309849 0.00069413545 -515.38426 0 Loop time of 0.736821 on 1 procs for 455 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 = -515.381726582 -515.384257844 -515.384257844 Force two-norm initial, final = 0.594908 1.12757e-06 Force max component initial, final = 0.539802 9.72776e-07 Final line search alpha, max atom move = 1 9.72776e-07 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63756 | 0.63756 | 0.63756 | 0.0 | 86.53 Neigh | 0.030829 | 0.030829 | 0.030829 | 0.0 | 4.18 Comm | 0.017875 | 0.017875 | 0.017875 | 0.0 | 2.43 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.06 Other | | 0.04996 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27956 ave 27956 max 27956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27956 Ave neighs/atom = 241 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 : 208818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208818 -515.2007 -515.2007 218.98431 -157.12482 -44.433044 858.51078 -515.2007 0 208900 -515.20464 -515.20464 44.66374 45.067273 30.964876 57.95907 -515.20464 0 209000 -515.20466 -515.20466 4.1939951 2.3763767 7.1365872 3.0690215 -515.20466 0 209100 -515.20466 -515.20466 -0.99865086 -1.8127449 -3.3457469 2.1625392 -515.20466 0 209200 -515.20466 -515.20466 -0.17665514 -0.26644518 -0.02146262 -0.24205761 -515.20466 0 209300 -515.20466 -515.20466 0.26560683 0.44593165 -0.049788713 0.40067757 -515.20466 0 209400 -515.20466 -515.20466 -0.10786419 -0.055487061 -0.21874018 -0.049365338 -515.20466 0 209500 -515.20466 -515.20466 -0.0096722895 -0.0033185642 -0.013427406 -0.012270898 -515.20466 0 209600 -515.20466 -515.20466 6.8913471e-05 -0.0012523202 0.0022305162 -0.00077145564 -515.20466 0 209601 -515.20466 -515.20466 -0.00014702158 -0.00047236824 -0.00019934296 0.00023064645 -515.20466 0 Loop time of 1.24278 on 1 procs for 783 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 = -515.200696443 -515.20466428 -515.20466428 Force two-norm initial, final = 0.745146 4.88941e-07 Force max component initial, final = 0.678432 3.73449e-07 Final line search alpha, max atom move = 1 3.73449e-07 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0891 | 1.0891 | 1.0891 | 0.0 | 87.64 Neigh | 0.038645 | 0.038645 | 0.038645 | 0.0 | 3.11 Comm | 0.029697 | 0.029697 | 0.029697 | 0.0 | 2.39 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.07 Other | | 0.08426 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27936 ave 27936 max 27936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27936 Ave neighs/atom = 240.828 Neighbor list builds = 63 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 209601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209601 -515.00211 -515.00211 269.48573 -222.05026 16.811823 1013.6956 -515.00211 0 209700 -515.00766 -515.00766 11.689054 11.244159 36.780686 -12.957684 -515.00766 0 209800 -515.00767 -515.00767 -1.1409179 -5.5609535 -0.760821 2.8990207 -515.00767 0 209900 -515.00767 -515.00767 -0.19338899 0.6303376 -0.61309099 -0.59741359 -515.00767 0 210000 -515.00767 -515.00767 -0.011819332 -0.011869012 -0.010246128 -0.013342854 -515.00767 0 210100 -515.00767 -515.00767 -0.022103338 -0.023325622 -0.015424042 -0.02756035 -515.00767 0 210200 -515.00767 -515.00767 -9.181777e-05 0.0007452829 -0.00013731133 -0.00088342488 -515.00767 0 210300 -515.00767 -515.00767 -4.5524396e-05 -2.3535663e-05 -6.8378335e-05 -4.4659191e-05 -515.00767 0 210400 -515.00767 -515.00767 -1.8694528e-08 -1.5868409e-08 -9.3436519e-09 -3.0871524e-08 -515.00767 0 210479 -515.00767 -515.00767 1.3359283e-08 2.5832022e-08 -1.0525396e-09 1.5298367e-08 -515.00767 0 Loop time of 1.42721 on 1 procs for 878 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 = -515.00211478 -515.007670205 -515.007670205 Force two-norm initial, final = 0.880183 2.40509e-11 Force max component initial, final = 0.801283 2.04306e-11 Final line search alpha, max atom move = 1 2.04306e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2437 | 1.2437 | 1.2437 | 0.0 | 87.14 Neigh | 0.049496 | 0.049496 | 0.049496 | 0.0 | 3.47 Comm | 0.034481 | 0.034481 | 0.034481 | 0.0 | 2.42 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00094438 | 0.00094438 | 0.00094438 | 0.0 | 0.07 Other | | 0.09837 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27928 ave 27928 max 27928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27928 Ave neighs/atom = 240.759 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 : 210479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210479 -514.79897 -514.79897 326.36298 -226.19084 65.947316 1139.3325 -514.79897 0 210500 -514.80515 -514.80515 -32.857618 -53.973201 -9.1781577 -35.421496 -514.80515 0 210600 -514.80607 -514.80607 0.99611285 6.5316516 -7.333966 3.7906529 -514.80607 0 210700 -514.80608 -514.80608 0.76964208 -1.2721888 0.64899181 2.9321232 -514.80608 0 210800 -514.80608 -514.80608 -0.55567245 1.0004981 -0.226867 -2.4406485 -514.80608 0 210900 -514.80608 -514.80608 1.1451606 1.216378 1.8274268 0.39167702 -514.80608 0 211000 -514.80608 -514.80608 -0.0034812283 -0.12314394 0.21502097 -0.10232072 -514.80608 0 211100 -514.80608 -514.80608 -0.18949972 -0.26265869 -0.07641881 -0.22942165 -514.80608 0 211200 -514.80608 -514.80608 -0.28757819 -0.0096833379 -0.57722997 -0.27582126 -514.80608 0 211300 -514.80608 -514.80608 -2.1730597e-05 5.8042987e-05 7.1128177e-05 -0.00019436296 -514.80608 0 211310 -514.80608 -514.80608 -0.00057627644 -0.0028867031 0.0013506272 -0.00019275344 -514.80608 0 Loop time of 1.34161 on 1 procs for 831 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 = -514.798971874 -514.806080008 -514.806080008 Force two-norm initial, final = 0.982417 2.54067e-06 Force max component initial, final = 0.900924 2.28419e-06 Final line search alpha, max atom move = 1 2.28419e-06 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.171 | 1.171 | 1.171 | 0.0 | 87.29 Neigh | 0.045561 | 0.045561 | 0.045561 | 0.0 | 3.40 Comm | 0.032342 | 0.032342 | 0.032342 | 0.0 | 2.41 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.02 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.06 Other | | 0.0916 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27924 ave 27924 max 27924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27924 Ave neighs/atom = 240.724 Neighbor list builds = 71 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211310 -514.60466 -514.60466 383.56249 -170.64508 101.78718 1219.5454 -514.60466 0 211400 -514.61299 -514.61299 0.0045745542 0.52279833 -33.447348 32.938274 -514.61299 0 211500 -514.613 -514.613 -7.25042 -6.0656747 -8.3206022 -7.3649832 -514.613 0 211600 -514.61301 -514.61301 0.0073755129 0.26791504 -0.081203534 -0.16458497 -514.61301 0 211700 -514.61301 -514.61301 -0.0078934546 -0.0043368718 -0.0074054741 -0.011938018 -514.61301 0 211800 -514.61301 -514.61301 -8.4146218e-05 -0.0014191155 0.001328104 -0.00016142716 -514.61301 0 211900 -514.61301 -514.61301 -5.4080648e-05 -0.0001706297 2.1906491e-05 -1.3518734e-05 -514.61301 0 212000 -514.61301 -514.61301 -1.2416899e-06 -1.6390167e-06 -1.1619131e-06 -9.2413993e-07 -514.61301 0 212100 -514.61301 -514.61301 9.3837545e-08 4.6727888e-08 1.1583012e-07 1.1895463e-07 -514.61301 0 212200 -514.61301 -514.61301 1.432451e-08 1.4044968e-08 1.6161089e-08 1.2767473e-08 -514.61301 0 212206 -514.61301 -514.61301 4.1164902e-09 2.3916225e-08 -4.6933813e-09 -6.8733728e-09 -514.61301 0 Loop time of 1.4629 on 1 procs for 896 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 = -514.604663875 -514.613006272 -514.613006272 Force two-norm initial, final = 1.03975 2.17608e-11 Force max component initial, final = 0.964817 1.8935e-11 Final line search alpha, max atom move = 1 1.8935e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2633 | 1.2633 | 1.2633 | 0.0 | 86.35 Neigh | 0.062398 | 0.062398 | 0.062398 | 0.0 | 4.27 Comm | 0.036057 | 0.036057 | 0.036057 | 0.0 | 2.46 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.02 Modify | 0.00096416 | 0.00096416 | 0.00096416 | 0.0 | 0.07 Other | | 0.0999 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27908 ave 27908 max 27908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27908 Ave neighs/atom = 240.586 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 : 212206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212206 -514.43115 -514.43115 429.56179 -70.866389 124.73055 1234.8212 -514.43115 0 212300 -514.44002 -514.44002 -11.073305 -10.282314 1.5419461 -24.479546 -514.44002 0 212400 -514.44006 -514.44006 -11.11488 -22.563944 1.2824747 -12.06317 -514.44006 0 212500 -514.44006 -514.44006 -0.29104018 -0.67766979 -0.20924994 0.013799186 -514.44006 0 212600 -514.44006 -514.44006 -0.1669155 -1.386677 -0.41512173 1.3010523 -514.44006 0 212690 -514.44006 -514.44006 -0.021760881 -0.021392542 -0.026365251 -0.017524849 -514.44006 0 Loop time of 0.80924 on 1 procs for 484 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 = -514.43115429 -514.440063343 -514.440063343 Force two-norm initial, final = 1.04303 3.49145e-05 Force max component initial, final = 0.977495 2.08835e-05 Final line search alpha, max atom move = 1 2.08835e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6788 | 0.6788 | 0.6788 | 0.0 | 83.88 Neigh | 0.055702 | 0.055702 | 0.055702 | 0.0 | 6.88 Comm | 0.020675 | 0.020675 | 0.020675 | 0.0 | 2.55 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00057435 | 0.00057435 | 0.00057435 | 0.0 | 0.07 Other | | 0.0534 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27884 ave 27884 max 27884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27884 Ave neighs/atom = 240.379 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 : 212690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212690 -514.28711 -514.28711 448.01903 40.215036 129.40226 1174.4398 -514.28711 0 212700 -514.29253 -514.29253 -52.638784 -39.633823 -27.105874 -91.176654 -514.29253 0 212800 -514.29556 -514.29556 13.640556 24.020944 -2.2998048 19.20053 -514.29556 0 212900 -514.29559 -514.29559 -1.646513 6.9532186 -24.327108 12.434351 -514.29559 0 213000 -514.29559 -514.29559 -0.16031347 1.9952925 -0.82185604 -1.6543769 -514.29559 0 213100 -514.29559 -514.29559 -0.077962258 -0.34920623 0.082450658 0.0328688 -514.29559 0 213200 -514.29559 -514.29559 0.013862762 0.023502515 0.0068738116 0.011211958 -514.29559 0 213257 -514.29559 -514.29559 -0.0010513355 -0.0060614487 0.0011929218 0.0017145205 -514.29559 0 Loop time of 0.913663 on 1 procs for 567 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 = -514.287105325 -514.295591564 -514.295591564 Force two-norm initial, final = 0.989083 6.79976e-06 Force max component initial, final = 0.930367 4.80556e-06 Final line search alpha, max atom move = 1 4.80556e-06 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78143 | 0.78143 | 0.78143 | 0.0 | 85.53 Neigh | 0.047449 | 0.047449 | 0.047449 | 0.0 | 5.19 Comm | 0.022668 | 0.022668 | 0.022668 | 0.0 | 2.48 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.01 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.06 Other | | 0.06143 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27852 ave 27852 max 27852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27852 Ave neighs/atom = 240.103 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 : 213257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213257 -514.17648 -514.17648 428.61485 132.59019 115.32352 1037.9308 -514.17648 0 213300 -514.18258 -514.18258 220.4313 108.57482 166.9052 385.81389 -514.18258 0 213400 -514.18347 -514.18347 -0.42618138 0.73098661 3.3546834 -5.3642142 -514.18347 0 213500 -514.18348 -514.18348 -3.2135288 -3.0186087 -5.6088635 -1.0131141 -514.18348 0 213600 -514.18348 -514.18348 -0.67477236 -0.39048853 -1.4627488 -0.17107972 -514.18348 0 213700 -514.18348 -514.18348 -0.10102558 0.76721557 -1.7604941 0.69020177 -514.18348 0 213800 -514.18348 -514.18348 0.072388692 0.020569462 0.11342227 0.083174345 -514.18348 0 213854 -514.18348 -514.18348 -0.0022064177 -0.097396607 0.05156022 0.039217134 -514.18348 0 Loop time of 0.986004 on 1 procs for 597 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 = -514.176475372 -514.183483229 -514.183483229 Force two-norm initial, final = 0.878136 9.56413e-05 Force max component initial, final = 0.822877 7.72727e-05 Final line search alpha, max atom move = 1 7.72727e-05 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8274 | 0.8274 | 0.8274 | 0.0 | 83.91 Neigh | 0.067729 | 0.067729 | 0.067729 | 0.0 | 6.87 Comm | 0.025178 | 0.025178 | 0.025178 | 0.0 | 2.55 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.01 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.07 Other | | 0.0649 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27780 ave 27780 max 27780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27780 Ave neighs/atom = 239.483 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 : 213854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213854 -514.09868 -514.09868 372.73767 189.547 89.918185 838.74781 -514.09868 0 213900 -514.10316 -514.10316 -81.973505 -64.53292 26.8223 -208.2099 -514.10316 0 214000 -514.10351 -514.10351 0.45233466 4.4406037 -3.9004475 0.81684778 -514.10351 0 214100 -514.10351 -514.10351 4.6405412 5.9012344 9.6433698 -1.6229805 -514.10351 0 214200 -514.10351 -514.10351 0.93926815 0.15091247 2.247557 0.41933493 -514.10351 0 214300 -514.10351 -514.10351 0.31181855 0.5932711 0.87074415 -0.5285596 -514.10351 0 214400 -514.10351 -514.10351 0.12936699 0.19177801 0.14877615 0.047546811 -514.10351 0 214496 -514.10351 -514.10351 0.024031331 0.0068671542 0.037296351 0.027930489 -514.10351 0 Loop time of 1.036 on 1 procs for 642 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 = -514.098682078 -514.10351114 -514.10351114 Force two-norm initial, final = 0.719021 4.58692e-05 Force max component initial, final = 0.665486 2.96118e-05 Final line search alpha, max atom move = 1 2.96118e-05 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88663 | 0.88663 | 0.88663 | 0.0 | 85.58 Neigh | 0.053706 | 0.053706 | 0.053706 | 0.0 | 5.18 Comm | 0.025554 | 0.025554 | 0.025554 | 0.0 | 2.47 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.07 Other | | 0.06929 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27719 ave 27719 max 27719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27719 Ave neighs/atom = 238.957 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 : 214496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214496 -514.05037 -514.05037 280.64403 190.69065 58.826913 592.41454 -514.05037 0 214500 -514.05098 -514.05098 -413.41661 -1032.0703 -688.61477 480.43526 -514.05098 0 214600 -514.05288 -514.05288 -11.581464 -9.4659567 -17.322051 -7.9563859 -514.05288 0 214700 -514.0529 -514.0529 2.7328842 0.37991581 -1.5221257 9.3408626 -514.0529 0 214800 -514.05291 -514.05291 -5.0122434 -8.5159672 -3.8069364 -2.7138268 -514.05291 0 214900 -514.05291 -514.05291 0.0019704496 -0.00043059994 0.00013426456 0.0062076842 -514.05291 0 214906 -514.05291 -514.05291 0.0047213102 0.010891929 0.0030128608 0.00025914025 -514.05291 0 Loop time of 0.663448 on 1 procs for 410 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 = -514.050372773 -514.052906436 -514.052906436 Force two-norm initial, final = 0.518386 1.97486e-05 Force max component initial, final = 0.470365 8.65173e-06 Final line search alpha, max atom move = 1 8.65173e-06 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56837 | 0.56837 | 0.56837 | 0.0 | 85.67 Neigh | 0.033357 | 0.033357 | 0.033357 | 0.0 | 5.03 Comm | 0.016421 | 0.016421 | 0.016421 | 0.0 | 2.48 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.07 Other | | 0.04472 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27697 ave 27697 max 27697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27697 Ave neighs/atom = 238.767 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 : 214906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214906 -514.02745 -514.02745 154.91854 126.27074 23.702728 314.78215 -514.02745 0 215000 -514.02819 -514.02819 -23.397173 -21.294508 -25.943614 -22.953396 -514.02819 0 215100 -514.02821 -514.02821 -1.3476939 5.212645 -1.5491166 -7.70661 -514.02821 0 215200 -514.02821 -514.02821 -0.1574119 -0.98367804 -0.054533105 0.56597544 -514.02821 0 215259 -514.02821 -514.02821 0.008824067 0.1293634 0.030739342 -0.13363055 -514.02821 0 Loop time of 0.56032 on 1 procs for 353 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 = -514.027445268 -514.028208575 -514.028208575 Force two-norm initial, final = 0.281564 0.00015298 Force max component initial, final = 0.250063 0.000106162 Final line search alpha, max atom move = 1 0.000106162 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47668 | 0.47668 | 0.47668 | 0.0 | 85.07 Neigh | 0.0322 | 0.0322 | 0.0322 | 0.0 | 5.75 Comm | 0.013989 | 0.013989 | 0.013989 | 0.0 | 2.50 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.07 Other | | 0.037 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27699 ave 27699 max 27699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27699 Ave neighs/atom = 238.784 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 : 215259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215259 -514.02697 -514.02697 11.969507 21.318944 -11.010831 25.600409 -514.02697 0 215300 -514.02701 -514.02701 0.40898257 0.030590213 -1.0227352 2.2190927 -514.02701 0 215400 -514.02702 -514.02702 1.6456652 -1.8162633 4.151768 2.6014909 -514.02702 0 215500 -514.02702 -514.02702 0.047505044 0.1038148 0.0025350621 0.036165264 -514.02702 0 215600 -514.02702 -514.02702 0.0098789228 0.016856532 0.017302579 -0.004522343 -514.02702 0 215658 -514.02702 -514.02702 0.0033836965 0.0093814019 -0.0044433012 0.0052129889 -514.02702 0 Loop time of 0.617057 on 1 procs for 399 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.026971921 -514.027020128 -514.027020128 Force two-norm initial, final = 0.0344094 9.26464e-06 Force max component initial, final = 0.0203429 7.45482e-06 Final line search alpha, max atom move = 1 7.45482e-06 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54843 | 0.54843 | 0.54843 | 0.0 | 88.88 Neigh | 0.0099459 | 0.0099459 | 0.0099459 | 0.0 | 1.61 Comm | 0.014558 | 0.014558 | 0.014558 | 0.0 | 2.36 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.07 Other | | 0.04359 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27715 ave 27715 max 27715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27715 Ave neighs/atom = 238.922 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 : 215658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215658 -514.04854 -514.04854 -132.42901 -91.052359 -45.235629 -260.99905 -514.04854 0 215700 -514.04902 -514.04902 30.760391 17.049321 11.219767 64.012084 -514.04902 0 215800 -514.04912 -514.04912 -3.5080436 -0.72264787 -7.243889 -2.557594 -514.04912 0 215900 -514.04912 -514.04912 -0.14629154 -0.30633002 -0.30121568 0.16867109 -514.04912 0 216000 -514.04912 -514.04912 -0.84403762 -1.4909743 -0.41691436 -0.62422422 -514.04912 0 216100 -514.04912 -514.04912 -0.0038771568 -0.040461623 0.015886405 0.012943747 -514.04912 0 216168 -514.04912 -514.04912 -0.0013399831 -0.001688358 -0.001564732 -0.00076685929 -514.04912 0 Loop time of 0.839603 on 1 procs for 510 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 = -514.048540717 -514.04911892 -514.04911892 Force two-norm initial, final = 0.233169 1.99101e-06 Force max component initial, final = 0.207402 1.34137e-06 Final line search alpha, max atom move = 1 1.34137e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70946 | 0.70946 | 0.70946 | 0.0 | 84.50 Neigh | 0.05204 | 0.05204 | 0.05204 | 0.0 | 6.20 Comm | 0.021288 | 0.021288 | 0.021288 | 0.0 | 2.54 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00053954 | 0.00053954 | 0.00053954 | 0.0 | 0.06 Other | | 0.05616 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27703 ave 27703 max 27703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27703 Ave neighs/atom = 238.819 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 : 216168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216168 -514.09431 -514.09431 -263.06188 -176.23718 -79.464585 -533.48389 -514.09431 0 216200 -514.09615 -514.09615 -1.0922266 -36.412646 30.087498 3.0484683 -514.09615 0 216300 -514.09649 -514.09649 -0.26565285 1.4503986 -0.36438867 -1.8829685 -514.09649 0 216400 -514.0965 -514.0965 -1.3424694 1.348411 0.12455329 -5.5003727 -514.0965 0 216500 -514.0965 -514.0965 0.718028 0.062256342 1.4100493 0.68177833 -514.0965 0 216569 -514.0965 -514.0965 0.000907802 0.024769043 -0.077746545 0.055700908 -514.0965 0 Loop time of 0.768535 on 1 procs for 401 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 = -514.09430977 -514.096499105 -514.096499105 Force two-norm initial, final = 0.471104 9.01128e-05 Force max component initial, final = 0.423826 6.17367e-05 Final line search alpha, max atom move = 1 6.17367e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61627 | 0.61627 | 0.61627 | 0.0 | 80.19 Neigh | 0.074247 | 0.074247 | 0.074247 | 0.0 | 9.66 Comm | 0.024509 | 0.024509 | 0.024509 | 0.0 | 3.19 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.01 Modify | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.07 Other | | 0.05284 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27713 ave 27713 max 27713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27713 Ave neighs/atom = 238.905 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 : 216569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216569 -514.16798 -514.16798 -366.52016 -206.52569 -110.29292 -782.74185 -514.16798 0 216600 -514.17173 -514.17173 -40.136023 157.14557 -247.51758 -30.036062 -514.17173 0 216700 -514.17241 -514.17241 10.524785 33.221849 8.6325795 -10.280072 -514.17241 0 216800 -514.17242 -514.17242 -1.723006 -5.1162883 4.835833 -4.8885628 -514.17242 0 216900 -514.17243 -514.17243 -0.0030671562 -0.051525769 0.016267648 0.026056652 -514.17243 0 217000 -514.17243 -514.17243 0.010864259 0.0072980388 -0.0035102914 0.028805029 -514.17243 0 217100 -514.17243 -514.17243 0.00065024599 0.0017496364 -0.0002332105 0.00043431204 -514.17243 0 217200 -514.17243 -514.17243 4.0317881e-06 2.1471555e-06 -2.211324e-06 1.2159533e-05 -514.17243 0 217218 -514.17243 -514.17243 1.4358059e-06 1.0704707e-06 1.3022747e-06 1.9346724e-06 -514.17243 0 Loop time of 1.04017 on 1 procs for 649 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 = -514.167980245 -514.172426312 -514.172426312 Force two-norm initial, final = 0.679069 2.73585e-09 Force max component initial, final = 0.621547 1.53607e-09 Final line search alpha, max atom move = 1 1.53607e-09 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88415 | 0.88415 | 0.88415 | 0.0 | 85.00 Neigh | 0.05885 | 0.05885 | 0.05885 | 0.0 | 5.66 Comm | 0.026439 | 0.026439 | 0.026439 | 0.0 | 2.54 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.07 Other | | 0.06984 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27746 ave 27746 max 27746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27746 Ave neighs/atom = 239.19 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 : 217218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217218 -514.27324 -514.27324 -445.9015 -187.8746 -135.9293 -1013.9006 -514.27324 0 217300 -514.27996 -514.27996 58.872188 103.80947 92.889506 -20.082414 -514.27996 0 217400 -514.28015 -514.28015 2.7463089 -0.74843005 2.7172886 6.270068 -514.28015 0 217500 -514.28015 -514.28015 -0.77909927 -0.61781706 -1.403661 -0.31581977 -514.28015 0 217600 -514.28015 -514.28015 -0.19641785 -1.2276518 4.7753292 -4.1369309 -514.28015 0 217700 -514.28015 -514.28015 0.068133822 0.24485557 -0.34934167 0.30888756 -514.28015 0 217800 -514.28015 -514.28015 -0.0088360711 -0.007724896 -0.012216458 -0.006566859 -514.28015 0 217898 -514.28015 -514.28015 -1.0139963e-05 -4.1584193e-06 -1.2050764e-05 -1.4210704e-05 -514.28015 0 Loop time of 1.1463 on 1 procs for 680 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 = -514.273244861 -514.280151755 -514.280151755 Force two-norm initial, final = 0.865052 2.4812e-08 Force max component initial, final = 0.804569 1.12754e-08 Final line search alpha, max atom move = 1 1.12754e-08 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97982 | 0.97982 | 0.97982 | 0.0 | 85.48 Neigh | 0.055833 | 0.055833 | 0.055833 | 0.0 | 4.87 Comm | 0.029088 | 0.029088 | 0.029088 | 0.0 | 2.54 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.07 Other | | 0.08065 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27831 ave 27831 max 27831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27831 Ave neighs/atom = 239.922 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 : 217898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217898 -514.4124 -514.4124 -502.75967 -136.96806 -153.75109 -1217.5599 -514.4124 0 217900 -514.41267 -514.41267 -142.88212 -278.39193 -274.88036 124.62593 -514.41267 0 218000 -514.42136 -514.42136 1.4341138 39.009717 -25.803851 -8.9035244 -514.42136 0 218100 -514.42143 -514.42143 -4.1440217 -2.6282481 -1.0250685 -8.7787484 -514.42143 0 218200 -514.42143 -514.42143 -0.53592556 -1.126946 0.30573339 -0.78656408 -514.42143 0 218300 -514.42144 -514.42144 0.34040697 1.4233057 1.4486152 -1.8507 -514.42144 0 218400 -514.42144 -514.42144 -0.018874977 -0.10593635 0.072276704 -0.022965287 -514.42144 0 218500 -514.42144 -514.42144 0.041037541 -0.027229482 0.086165348 0.064176758 -514.42144 0 218600 -514.42144 -514.42144 -0.0067998966 -0.0068129587 -0.0082347185 -0.0053520127 -514.42144 0 218700 -514.42144 -514.42144 0.00027273019 0.0002428172 0.00028756878 0.00028780458 -514.42144 0 218800 -514.42144 -514.42144 4.0312174e-08 -1.2659287e-07 -4.5681093e-07 7.0434032e-07 -514.42144 0 218844 -514.42144 -514.42144 1.0826253e-07 1.2510349e-07 1.1213763e-07 8.7546481e-08 -514.42144 0 Loop time of 1.52883 on 1 procs for 946 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.412395824 -514.421435801 -514.421435801 Force two-norm initial, final = 1.02685 1.50528e-10 Force max component initial, final = 0.965429 9.91172e-11 Final line search alpha, max atom move = 1 9.91172e-11 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3209 | 1.3209 | 1.3209 | 0.0 | 86.40 Neigh | 0.061781 | 0.061781 | 0.061781 | 0.0 | 4.04 Comm | 0.0378 | 0.0378 | 0.0378 | 0.0 | 2.47 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.0010772 | 0.0010772 | 0.0010772 | 0.0 | 0.07 Other | | 0.1071 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27874 ave 27874 max 27874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27874 Ave neighs/atom = 240.293 Neighbor list builds = 97 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218844 -514.58434 -514.58434 -523.24119 -51.768002 -155.45126 -1362.5043 -514.58434 0 218900 -514.59382 -514.59382 -83.179069 -121.57468 -15.657283 -112.30525 -514.59382 0 219000 -514.59451 -514.59451 -1.7785832 -1.3923328 -3.3814366 -0.56198026 -514.59451 0 219100 -514.59452 -514.59452 1.0659602 1.8423939 4.1006042 -2.7451174 -514.59452 0 219200 -514.59452 -514.59452 -0.072733756 -0.50096591 0.3005777 -0.01781306 -514.59452 0 219300 -514.59452 -514.59452 -0.068877584 -0.1140329 -0.035907906 -0.056691946 -514.59452 0 219400 -514.59452 -514.59452 -0.035648788 -0.0049067503 -0.059998004 -0.04204161 -514.59452 0 219500 -514.59452 -514.59452 2.8524081e-05 0.00026238538 0.0028111274 -0.0029879406 -514.59452 0 219600 -514.59452 -514.59452 -0.00017677253 -0.0001143229 -0.00020905782 -0.00020693688 -514.59452 0 219700 -514.59452 -514.59452 5.5081386e-08 5.7287378e-08 7.1088251e-08 3.6868529e-08 -514.59452 0 219763 -514.59452 -514.59452 -7.2788431e-09 -8.4118862e-10 -1.8859342e-08 -2.1359987e-09 -514.59452 0 Loop time of 1.44199 on 1 procs for 919 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 = -514.58433671 -514.594522129 -514.594522129 Force two-norm initial, final = 1.14084 3.10436e-11 Force max component initial, final = 1.07947 1.49314e-11 Final line search alpha, max atom move = 1 1.49314e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2444 | 1.2444 | 1.2444 | 0.0 | 86.29 Neigh | 0.061475 | 0.061475 | 0.061475 | 0.0 | 4.26 Comm | 0.035624 | 0.035624 | 0.035624 | 0.0 | 2.47 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00097752 | 0.00097752 | 0.00097752 | 0.0 | 0.07 Other | | 0.09936 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27894 ave 27894 max 27894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27894 Ave neighs/atom = 240.466 Neighbor list builds = 98 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 219763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219763 -514.78281 -514.78281 -503.60226 51.542473 -136.63592 -1425.7133 -514.78281 0 219800 -514.79175 -514.79175 -108.41225 31.572779 -167.8847 -188.92484 -514.79175 0 219900 -514.79283 -514.79283 24.052344 -58.294762 51.950728 78.501066 -514.79283 0 220000 -514.79288 -514.79288 2.1653145 2.6293807 2.9670003 0.89956254 -514.79288 0 220100 -514.79288 -514.79288 0.4060407 0.492055 0.17919441 0.54687267 -514.79288 0 220200 -514.79288 -514.79288 0.0261086 -0.082069942 -0.010113174 0.17050892 -514.79288 0 220300 -514.79288 -514.79288 0.00023560028 0.00013270248 0.00029055257 0.00028354578 -514.79288 0 220400 -514.79288 -514.79288 5.600563e-07 6.5066625e-06 -2.1696367e-06 -2.6568569e-06 -514.79288 0 220500 -514.79288 -514.79288 -1.3721924e-08 -6.5209016e-09 -2.8766247e-08 -5.878624e-09 -514.79288 0 220569 -514.79288 -514.79288 1.2111105e-08 1.1017552e-08 -4.0720183e-09 2.9387781e-08 -514.79288 0 Loop time of 1.31539 on 1 procs for 806 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 = -514.782814157 -514.792879756 -514.792879756 Force two-norm initial, final = 1.19123 2.58591e-11 Force max component initial, final = 1.12866 2.32652e-11 Final line search alpha, max atom move = 1 2.32652e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1084 | 1.1084 | 1.1084 | 0.0 | 84.26 Neigh | 0.084044 | 0.084044 | 0.084044 | 0.0 | 6.39 Comm | 0.0336 | 0.0336 | 0.0336 | 0.0 | 2.55 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00089025 | 0.00089025 | 0.00089025 | 0.0 | 0.07 Other | | 0.08831 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27922 ave 27922 max 27922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27922 Ave neighs/atom = 240.707 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 : 220569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220569 -514.9968 -514.9968 -456.29063 135.97279 -101.91979 -1402.9249 -514.9968 0 220600 -515.0043 -515.0043 39.731279 -22.264284 118.51742 22.940699 -515.0043 0 220700 -515.00568 -515.00568 9.2079748 3.6081642 -3.3621729 27.377933 -515.00568 0 220800 -515.0057 -515.0057 2.2161024 2.584878 1.970911 2.0925183 -515.0057 0 220900 -515.0057 -515.0057 1.1088724 1.1209783 0.34120694 1.864432 -515.0057 0 221000 -515.0057 -515.0057 -0.19521376 0.34442382 -0.43478211 -0.495283 -515.0057 0 221100 -515.0057 -515.0057 -0.041529686 -0.15998225 -0.091891768 0.12728496 -515.0057 0 221200 -515.0057 -515.0057 -0.0012433733 -0.0031935866 0.00021060592 -0.00074713921 -515.0057 0 221300 -515.0057 -515.0057 -2.2094614e-06 1.6205126e-05 -5.2203017e-06 -1.7613208e-05 -515.0057 0 221400 -515.0057 -515.0057 -7.2368976e-08 7.6979272e-09 -1.3218952e-07 -9.2615337e-08 -515.0057 0 221487 -515.0057 -515.0057 1.1918626e-08 1.135332e-08 1.8946517e-08 5.4560419e-09 -515.0057 0 Loop time of 1.44059 on 1 procs for 918 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 = -514.996799599 -515.005704267 -515.005704267 Force two-norm initial, final = 1.17472 2.14212e-11 Force max component initial, final = 1.10985 1.49817e-11 Final line search alpha, max atom move = 1 1.49817e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2524 | 1.2524 | 1.2524 | 0.0 | 86.93 Neigh | 0.052605 | 0.052605 | 0.052605 | 0.0 | 3.65 Comm | 0.035401 | 0.035401 | 0.035401 | 0.0 | 2.46 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.02 Modify | 0.00095892 | 0.00095892 | 0.00095892 | 0.0 | 0.07 Other | | 0.09901 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27924 ave 27924 max 27924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27924 Ave neighs/atom = 240.724 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221487 -515.21243 -515.21243 -392.2559 177.59915 -52.388535 -1301.9783 -515.21243 0 221500 -515.21831 -515.21831 111.48666 -60.118686 292.25333 102.32532 -515.21831 0 221600 -515.21955 -515.21955 -2.8728879 0.27832342 -1.2566349 -7.6403521 -515.21955 0 221700 -515.21956 -515.21956 -1.9264109 -0.41829038 -3.5385368 -1.8224056 -515.21956 0 221800 -515.21956 -515.21956 -0.59469908 -0.73454308 -0.5561352 -0.49341898 -515.21956 0 221852 -515.21956 -515.21956 0.00032881187 0.020594329 -0.011390913 -0.0082169797 -515.21956 0 Loop time of 0.607461 on 1 procs for 365 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 = -515.212433149 -515.219558592 -515.219558592 Force two-norm initial, final = 1.09378 2.07874e-05 Force max component initial, final = 1.02942 1.62727e-05 Final line search alpha, max atom move = 1 1.62727e-05 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50025 | 0.50025 | 0.50025 | 0.0 | 82.35 Neigh | 0.050703 | 0.050703 | 0.050703 | 0.0 | 8.35 Comm | 0.016113 | 0.016113 | 0.016113 | 0.0 | 2.65 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.07 Other | | 0.03989 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27956 ave 27956 max 27956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27956 Ave neighs/atom = 241 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221852 -515.41518 -515.41518 -323.73821 163.72916 9.4512792 -1144.3951 -515.41518 0 221900 -515.4201 -515.4201 11.183633 30.025273 9.2077485 -5.6821221 -515.4201 0 222000 -515.42036 -515.42036 2.1854918 -15.860149 10.631722 11.784902 -515.42036 0 222100 -515.42036 -515.42036 -1.7730549 -2.1253366 -3.7607914 0.56696327 -515.42036 0 222200 -515.42037 -515.42037 1.1084887 1.4281888 2.2435951 -0.34631776 -515.42037 0 222275 -515.42037 -515.42037 0.16274006 0.17795344 0.12712937 0.18313739 -515.42037 0 Loop time of 0.701358 on 1 procs for 423 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.415181577 -515.420365756 -515.420365756 Force two-norm initial, final = 0.962352 0.000293281 Force max component initial, final = 0.904435 0.000144759 Final line search alpha, max atom move = 1 0.000144759 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57789 | 0.57789 | 0.57789 | 0.0 | 82.40 Neigh | 0.058059 | 0.058059 | 0.058059 | 0.0 | 8.28 Comm | 0.018641 | 0.018641 | 0.018641 | 0.0 | 2.66 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.06 Other | | 0.04622 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27956 ave 27956 max 27956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27956 Ave neighs/atom = 241 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 : 222275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222275 -515.59191 -515.59191 -258.17705 93.977146 80.555959 -949.06424 -515.59191 0 222300 -515.595 -515.595 35.137587 45.977137 7.1583918 52.277232 -515.595 0 222400 -515.59527 -515.59527 -15.837781 -1.7778103 38.143385 -83.878919 -515.59527 0 222500 -515.59529 -515.59529 5.3541009 1.7914557 6.0326634 8.2381836 -515.59529 0 222600 -515.5953 -515.5953 -1.1718078 -2.6574414 1.489052 -2.347034 -515.5953 0 222700 -515.5953 -515.5953 -0.40710171 0.11382217 -0.64778973 -0.68733757 -515.5953 0 222800 -515.5953 -515.5953 -1.2019086 -1.2129365 -0.8849471 -1.5078422 -515.5953 0 222900 -515.5953 -515.5953 -0.10802059 -0.0035466876 -0.20791757 -0.11259752 -515.5953 0 223000 -515.5953 -515.5953 -0.0036991105 0.032573383 -0.025167376 -0.018503339 -515.5953 0 223100 -515.5953 -515.5953 -0.00020658251 -0.00022593352 -0.00021455076 -0.00017926326 -515.5953 0 223200 -515.5953 -515.5953 -2.1753494e-06 -5.2384879e-06 -3.2801859e-06 1.9926256e-06 -515.5953 0 223283 -515.5953 -515.5953 2.6028697e-08 2.784958e-08 -1.1399887e-08 6.1636399e-08 -515.5953 0 Loop time of 1.66098 on 1 procs for 1008 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 = -515.591911196 -515.595297204 -515.595297204 Force two-norm initial, final = 0.797321 5.56087e-11 Force max component initial, final = 0.749827 4.87043e-11 Final line search alpha, max atom move = 1 4.87043e-11 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.423 | 1.423 | 1.423 | 0.0 | 85.67 Neigh | 0.07809 | 0.07809 | 0.07809 | 0.0 | 4.70 Comm | 0.042158 | 0.042158 | 0.042158 | 0.0 | 2.54 Output | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.02 Modify | 0.0011244 | 0.0011244 | 0.0011244 | 0.0 | 0.07 Other | | 0.1163 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27966 ave 27966 max 27966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27966 Ave neighs/atom = 241.086 Neighbor list builds = 116 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223283 -515.73228 -515.73228 -197.48621 -20.302729 157.72858 -729.88448 -515.73228 0 223300 -515.73391 -515.73391 -18.943785 16.603118 16.053522 -89.487994 -515.73391 0 223400 -515.7342 -515.7342 -1.3824086 -0.66308545 4.1002231 -7.5843635 -515.7342 0 223500 -515.7342 -515.7342 0.31519449 1.4344874 0.45810811 -0.94701201 -515.7342 0 223600 -515.7342 -515.7342 0.17897098 0.12132979 0.15952471 0.25605843 -515.7342 0 223700 -515.7342 -515.7342 0.019573484 -0.068039915 0.10866607 0.018094293 -515.7342 0 223800 -515.7342 -515.7342 0.003404595 -0.014818594 0.033477488 -0.0084451087 -515.7342 0 223900 -515.7342 -515.7342 0.001019763 0.004943521 -0.00077409594 -0.0011101362 -515.7342 0 224000 -515.7342 -515.7342 -1.5393749e-07 1.9699097e-05 -2.0296318e-05 1.3540887e-07 -515.7342 0 224063 -515.7342 -515.7342 1.4243242e-08 -2.7635105e-07 -1.9686527e-07 5.1594605e-07 -515.7342 0 Loop time of 1.23231 on 1 procs for 780 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 = -515.732280412 -515.734202507 -515.734202507 Force two-norm initial, final = 0.621555 4.95697e-10 Force max component initial, final = 0.576532 4.07593e-10 Final line search alpha, max atom move = 1 4.07593e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0763 | 1.0763 | 1.0763 | 0.0 | 87.34 Neigh | 0.037969 | 0.037969 | 0.037969 | 0.0 | 3.08 Comm | 0.030144 | 0.030144 | 0.030144 | 0.0 | 2.45 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.01 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.07 Other | | 0.08692 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27964 ave 27964 max 27964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27964 Ave neighs/atom = 241.069 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 : 224063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224063 -515.82973 -515.82973 -140.94754 -159.02074 236.92084 -500.74272 -515.82973 0 224100 -515.83053 -515.83053 -23.088133 0.47096086 -61.303658 -8.4317015 -515.83053 0 224200 -515.83061 -515.83061 1.9110185 5.6354805 -10.395325 10.4929 -515.83061 0 224300 -515.83061 -515.83061 -1.3658029 -0.96842507 0.071032996 -3.2000165 -515.83061 0 224400 -515.83061 -515.83061 0.96608781 0.39290582 -0.18691095 2.6922686 -515.83061 0 224500 -515.83061 -515.83061 -0.17357919 -0.31027424 0.029393632 -0.23985698 -515.83061 0 224600 -515.83061 -515.83061 -0.0081994368 -0.0043855377 -0.0014155789 -0.018797194 -515.83061 0 224700 -515.83061 -515.83061 -0.00028084036 -0.000206345 -0.00032176623 -0.00031440987 -515.83061 0 224800 -515.83061 -515.83061 9.692312e-05 7.5854794e-05 0.00024741953 -3.2504963e-05 -515.83061 0 224811 -515.83061 -515.83061 -1.956786e-06 9.9086426e-06 -6.134532e-05 4.556632e-05 -515.83061 0 Loop time of 1.2031 on 1 procs for 748 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 = -515.829727517 -515.830611602 -515.830611602 Force two-norm initial, final = 0.474477 6.13867e-08 Force max component initial, final = 0.395475 4.84388e-08 Final line search alpha, max atom move = 1 4.84388e-08 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0162 | 1.0162 | 1.0162 | 0.0 | 84.46 Neigh | 0.071886 | 0.071886 | 0.071886 | 0.0 | 5.98 Comm | 0.030844 | 0.030844 | 0.030844 | 0.0 | 2.56 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.07 Other | | 0.08324 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27961 ave 27961 max 27961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27961 Ave neighs/atom = 241.043 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 : 224811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224811 -515.88191 -515.88191 -89.963378 -302.09803 309.11545 -276.90756 -515.88191 0 224900 -515.8822 -515.8822 -0.52961092 -0.61084123 -0.92780928 -0.050182248 -515.8822 0 225000 -515.88221 -515.88221 0.49002297 0.89351749 0.372652 0.20389942 -515.88221 0 225100 -515.88221 -515.88221 0.25803203 0.33785255 0.23686464 0.1993789 -515.88221 0 225200 -515.88221 -515.88221 -0.035055501 -0.091584623 0.068805217 -0.082387098 -515.88221 0 225300 -515.88221 -515.88221 -0.087953756 0.018349363 -0.081601472 -0.20060916 -515.88221 0 225400 -515.88221 -515.88221 -0.0021202373 -0.0063768062 -0.0014742697 0.001490364 -515.88221 0 225500 -515.88221 -515.88221 -0.0011101547 -0.0030211465 0.0016948888 -0.0020042064 -515.88221 0 225600 -515.88221 -515.88221 1.6693829e-06 1.4503565e-05 -6.3645945e-06 -3.1308214e-06 -515.88221 0 225603 -515.88221 -515.88221 1.5517814e-07 9.0159646e-07 6.5801882e-07 -1.0940809e-06 -515.88221 0 Loop time of 1.20327 on 1 procs for 792 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.881913678 -515.882205539 -515.882205539 Force two-norm initial, final = 0.411929 1.63718e-09 Force max component initial, final = 0.244108 8.64027e-10 Final line search alpha, max atom move = 1 8.64027e-10 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0789 | 1.0789 | 1.0789 | 0.0 | 89.66 Neigh | 0.0093565 | 0.0093565 | 0.0093565 | 0.0 | 0.78 Comm | 0.028177 | 0.028177 | 0.028177 | 0.0 | 2.34 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 0.07 Other | | 0.08586 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27945 ave 27945 max 27945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27945 Ave neighs/atom = 240.905 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 : 225603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225603 -515.89062 -515.89062 -44.549889 -429.07579 366.38544 -70.959321 -515.89062 0 225700 -515.8907 -515.8907 0.1078357 0.595365 0.36233731 -0.6341952 -515.8907 0 225800 -515.8907 -515.8907 -0.066274607 -0.33829838 0.72578274 -0.58630819 -515.8907 0 225900 -515.8907 -515.8907 0.099575581 0.14982602 -0.063409143 0.21230987 -515.8907 0 226000 -515.8907 -515.8907 0.0023431074 0.00229924 0.0022361251 0.0024939573 -515.8907 0 226100 -515.8907 -515.8907 3.2363358e-05 4.4020043e-05 1.7089212e-05 3.5980818e-05 -515.8907 0 226200 -515.8907 -515.8907 9.3112226e-08 1.0357453e-07 6.1018542e-08 1.1474361e-07 -515.8907 0 226300 -515.8907 -515.8907 2.4068687e-08 2.3106917e-08 6.1072321e-09 4.2991912e-08 -515.8907 0 226320 -515.8907 -515.8907 -8.5652215e-09 -2.4843592e-08 -3.0381676e-09 2.1860954e-09 -515.8907 0 Loop time of 1.09658 on 1 procs for 717 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 = -515.890621268 -515.890704395 -515.890704395 Force two-norm initial, final = 0.44952 1.99268e-11 Force max component initial, final = 0.338821 1.96213e-11 Final line search alpha, max atom move = 1 1.96213e-11 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98735 | 0.98735 | 0.98735 | 0.0 | 90.04 Neigh | 0.0042033 | 0.0042033 | 0.0042033 | 0.0 | 0.38 Comm | 0.025345 | 0.025345 | 0.025345 | 0.0 | 2.31 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.01 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.07 Other | | 0.0788 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27907 ave 27907 max 27907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27907 Ave neighs/atom = 240.578 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 : 226320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226320 -515.86119 -515.86119 -2.9967768 -521.06927 404.07812 108.00082 -515.86119 0 226400 -515.86133 -515.86133 0.31163689 2.1893276 -1.6757259 0.42130895 -515.86133 0 226500 -515.86133 -515.86133 -0.03526002 -0.29503814 -1.0007569 1.190015 -515.86133 0 226600 -515.86133 -515.86133 0.05360593 -0.40086665 -0.017115967 0.57880041 -515.86133 0 226700 -515.86133 -515.86133 -0.032294986 -0.011317941 -0.13772139 0.052154371 -515.86133 0 226800 -515.86133 -515.86133 -5.5497723e-05 2.8397352e-05 0.00038503571 -0.00057992623 -515.86133 0 226900 -515.86133 -515.86133 -4.1932604e-06 -2.5056032e-06 -5.8207404e-06 -4.2534377e-06 -515.86133 0 227000 -515.86133 -515.86133 -2.5890569e-09 5.4924841e-09 3.2427516e-09 -1.6502406e-08 -515.86133 0 227024 -515.86133 -515.86133 -1.1696691e-08 -2.382349e-08 2.1172228e-08 -3.2438809e-08 -515.86133 0 Loop time of 1.08493 on 1 procs for 704 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 = -515.861186215 -515.861333083 -515.861333083 Force two-norm initial, final = 0.529015 3.60936e-11 Force max component initial, final = 0.411454 2.56137e-11 Final line search alpha, max atom move = 1 2.56137e-11 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96873 | 0.96873 | 0.96873 | 0.0 | 89.29 Neigh | 0.012552 | 0.012552 | 0.012552 | 0.0 | 1.16 Comm | 0.025346 | 0.025346 | 0.025346 | 0.0 | 2.34 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00072765 | 0.00072765 | 0.00072765 | 0.0 | 0.07 Other | | 0.07741 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27883 ave 27883 max 27883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27883 Ave neighs/atom = 240.371 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227024 -515.79274 -515.79274 87.706575 28.529146 -98.17653 332.76711 -515.79274 0 227100 -515.79314 -515.79314 1.4356801 -1.1216899 5.9452437 -0.51651367 -515.79314 0 227200 -515.79314 -515.79314 -0.24415242 -0.16012556 -0.49647172 -0.075859976 -515.79314 0 227300 -515.79314 -515.79314 -0.13178313 -0.086281696 -0.12829706 -0.18077062 -515.79314 0 227400 -515.79314 -515.79314 -0.29856288 -0.82458489 0.53663044 -0.60773418 -515.79314 0 227500 -515.79314 -515.79314 -0.036641082 -0.064723935 -0.080594461 0.035395149 -515.79314 0 227580 -515.79314 -515.79314 -0.0010593653 -0.00037106813 -0.00054409995 -0.0022629278 -515.79314 0 Loop time of 0.849514 on 1 procs for 556 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 = -515.792741499 -515.79313915 -515.79313915 Force two-norm initial, final = 0.290057 1.90278e-06 Force max component initial, final = 0.262765 1.78678e-06 Final line search alpha, max atom move = 1 1.78678e-06 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74546 | 0.74546 | 0.74546 | 0.0 | 87.75 Neigh | 0.024223 | 0.024223 | 0.024223 | 0.0 | 2.85 Comm | 0.020477 | 0.020477 | 0.020477 | 0.0 | 2.41 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.07 Other | | 0.05869 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27883 ave 27883 max 27883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27883 Ave neighs/atom = 240.371 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 : 227580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227580 -515.72059 -515.72059 42.192035 -551.37235 369.29531 308.65315 -515.72059 0 227600 -515.72103 -515.72103 3.3293986 -4.5611271 20.56271 -6.013387 -515.72103 0 227700 -515.72107 -515.72107 -1.7664756 -0.72553915 -2.1245384 -2.4493493 -515.72107 0 227800 -515.72107 -515.72107 -0.31624794 -0.38737704 -0.3564238 -0.20494299 -515.72107 0 227900 -515.72107 -515.72107 -0.061254148 0.011512953 -0.36241307 0.16713767 -515.72107 0 228000 -515.72107 -515.72107 -0.0079998624 -0.005626861 0.0021628036 -0.02053553 -515.72107 0 228100 -515.72107 -515.72107 0.015898536 0.01756289 0.015262689 0.014870028 -515.72107 0 228200 -515.72107 -515.72107 -1.2552742e-05 -3.5947199e-05 -2.6051069e-05 2.4340042e-05 -515.72107 0 228300 -515.72107 -515.72107 4.6640636e-07 -2.1503106e-05 2.2880441e-05 2.1884374e-08 -515.72107 0 228312 -515.72107 -515.72107 8.2774081e-07 1.0753871e-06 5.3817346e-07 8.6966188e-07 -515.72107 0 Loop time of 1.11155 on 1 procs for 732 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.72058976 -515.721071781 -515.721071781 Force two-norm initial, final = 0.585675 2.42488e-09 Force max component initial, final = 0.435409 8.49475e-10 Final line search alpha, max atom move = 1 8.49475e-10 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9905 | 0.9905 | 0.9905 | 0.0 | 89.11 Neigh | 0.016174 | 0.016174 | 0.016174 | 0.0 | 1.46 Comm | 0.026114 | 0.026114 | 0.026114 | 0.0 | 2.35 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.07 Other | | 0.07784 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27887 ave 27887 max 27887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27887 Ave neighs/atom = 240.405 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 : 228312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228312 -515.62966 -515.62966 83.659868 -536.2639 365.74343 421.50007 -515.62966 0 228400 -515.63043 -515.63043 -2.869993 -4.5716491 1.5763408 -5.6146709 -515.63043 0 228500 -515.63044 -515.63044 0.17869834 -1.9366673 0.89199265 1.5807697 -515.63044 0 228600 -515.63044 -515.63044 -2.5114875 -2.9857052 -2.878669 -1.6700883 -515.63044 0 228700 -515.63044 -515.63044 -0.057938643 0.35654741 -0.30954515 -0.22081819 -515.63044 0 228800 -515.63044 -515.63044 0.0021669958 0.04348963 -0.010673944 -0.026314698 -515.63044 0 228900 -515.63044 -515.63044 -0.00022569038 5.9041265e-05 9.048999e-06 -0.00074516141 -515.63044 0 228907 -515.63044 -515.63044 0.00045371565 0.00087261753 0.00020386374 0.00028466567 -515.63044 0 Loop time of 0.92409 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 = -515.629663538 -515.630438688 -515.630438688 Force two-norm initial, final = 0.623415 7.4779e-07 Force max component initial, final = 0.423495 6.89344e-07 Final line search alpha, max atom move = 1 6.89344e-07 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80716 | 0.80716 | 0.80716 | 0.0 | 87.35 Neigh | 0.029952 | 0.029952 | 0.029952 | 0.0 | 3.24 Comm | 0.022379 | 0.022379 | 0.022379 | 0.0 | 2.42 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00063133 | 0.00063133 | 0.00063133 | 0.0 | 0.07 Other | | 0.06383 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27883 ave 27883 max 27883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27883 Ave neighs/atom = 240.371 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 : 228907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228907 -515.53066 -515.53066 126.66021 -467.1075 342.5331 504.55503 -515.53066 0 229000 -515.53166 -515.53166 8.0393755 13.079779 16.398141 -5.359794 -515.53166 0 229100 -515.53167 -515.53167 0.043230424 0.12207502 0.047945344 -0.040329093 -515.53167 0 229200 -515.53167 -515.53167 0.41505575 0.078287106 0.62312346 0.54375668 -515.53167 0 229300 -515.53167 -515.53167 -0.068668226 -0.064787475 -0.064616835 -0.076600367 -515.53167 0 229400 -515.53167 -515.53167 -0.00023424717 -0.0003759754 -3.4094727e-05 -0.00029267138 -515.53167 0 229500 -515.53167 -515.53167 -1.758751e-06 -1.5098469e-06 -1.6970124e-06 -2.0693938e-06 -515.53167 0 229591 -515.53167 -515.53167 -1.9989774e-08 -1.6783394e-08 -2.1695584e-08 -2.1490345e-08 -515.53167 0 Loop time of 1.10445 on 1 procs for 684 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 = -515.530663211 -515.531670594 -515.531670594 Force two-norm initial, final = 0.622411 3.68991e-11 Force max component initial, final = 0.398482 1.7134e-11 Final line search alpha, max atom move = 1 1.7134e-11 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96699 | 0.96699 | 0.96699 | 0.0 | 87.55 Neigh | 0.031684 | 0.031684 | 0.031684 | 0.0 | 2.87 Comm | 0.026741 | 0.026741 | 0.026741 | 0.0 | 2.42 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.07 Other | | 0.07811 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27927 ave 27927 max 27927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27927 Ave neighs/atom = 240.75 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229591 -515.43364 -515.43364 166.55695 -356.29036 302.32819 553.63303 -515.43364 0 229600 -515.43446 -515.43446 -228.11429 20.944372 -383.77726 -321.50999 -515.43446 0 229700 -515.43476 -515.43476 -1.761546 -2.4160407 0.21661768 -3.0852149 -515.43476 0 229800 -515.43476 -515.43476 0.90673071 0.65665971 1.5661016 0.4974308 -515.43476 0 229900 -515.43476 -515.43476 -0.31383465 0.22463103 -1.8683517 0.70221668 -515.43476 0 230000 -515.43476 -515.43476 -0.023071139 -0.1225916 0.024335561 0.029042621 -515.43476 0 230100 -515.43476 -515.43476 -0.00022654904 -0.00019703266 -0.0010370833 0.00055446885 -515.43476 0 230200 -515.43476 -515.43476 -0.00032937363 -0.00049264416 0.00015889304 -0.00065436979 -515.43476 0 230300 -515.43476 -515.43476 -3.6852896e-07 -1.5854004e-05 -1.6531614e-05 3.1280031e-05 -515.43476 0 230364 -515.43476 -515.43476 1.1867799e-07 5.8434472e-07 -2.9211304e-07 6.3802283e-08 -515.43476 0 Loop time of 1.22603 on 1 procs for 773 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 = -515.433643052 -515.434758459 -515.434758459 Force two-norm initial, final = 0.589801 5.19938e-10 Force max component initial, final = 0.437289 4.61686e-10 Final line search alpha, max atom move = 1 4.61686e-10 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.064 | 1.064 | 1.064 | 0.0 | 86.78 Neigh | 0.046775 | 0.046775 | 0.046775 | 0.0 | 3.82 Comm | 0.030056 | 0.030056 | 0.030056 | 0.0 | 2.45 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00077868 | 0.00077868 | 0.00077868 | 0.0 | 0.06 Other | | 0.08427 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27943 ave 27943 max 27943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27943 Ave neighs/atom = 240.888 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 : 230364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230364 -515.34722 -515.34722 192.74554 -229.40425 248.75452 558.88634 -515.34722 0 230400 -515.3482 -515.3482 -1.3802869 -7.7377951 -5.1125418 8.7094762 -515.3482 0 230500 -515.34827 -515.34827 -0.70881631 1.4183758 -2.5246737 -1.020151 -515.34827 0 230600 -515.34827 -515.34827 -0.41807662 -0.77636042 -0.082580777 -0.39528867 -515.34827 0 230700 -515.34827 -515.34827 -0.077753841 -0.1161029 -0.064100009 -0.053058614 -515.34827 0 230748 -515.34827 -515.34827 -0.0063595755 0.0067205265 -0.0010091847 -0.024790068 -515.34827 0 Loop time of 0.637178 on 1 procs for 384 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 = -515.347215795 -515.348268855 -515.348268855 Force two-norm initial, final = 0.533239 7.16055e-05 Force max component initial, final = 0.441501 1.95824e-05 Final line search alpha, max atom move = 1 1.95824e-05 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54334 | 0.54334 | 0.54334 | 0.0 | 85.27 Neigh | 0.033381 | 0.033381 | 0.033381 | 0.0 | 5.24 Comm | 0.015789 | 0.015789 | 0.015789 | 0.0 | 2.48 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.07 Other | | 0.04415 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27959 ave 27959 max 27959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27959 Ave neighs/atom = 241.026 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 : 230748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230748 -515.27794 -515.27794 192.68491 -123.04211 185.6271 515.46974 -515.27794 0 230800 -515.27873 -515.27873 10.834996 12.313299 13.423255 6.7684355 -515.27873 0 230900 -515.27876 -515.27876 -4.9428387 -6.5793949 -3.5047809 -4.7443401 -515.27876 0 231000 -515.27876 -515.27876 -0.50367531 -0.19968303 -0.59400794 -0.71733496 -515.27876 0 231081 -515.27876 -515.27876 0.21134192 -0.023471504 0.28589162 0.37160564 -515.27876 0 Loop time of 0.572737 on 1 procs for 333 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 = -515.277937629 -515.278758387 -515.278758387 Force two-norm initial, final = 0.457708 0.000378045 Force max component initial, final = 0.40727 0.000293594 Final line search alpha, max atom move = 1 0.000293594 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48098 | 0.48098 | 0.48098 | 0.0 | 83.98 Neigh | 0.037783 | 0.037783 | 0.037783 | 0.0 | 6.60 Comm | 0.014657 | 0.014657 | 0.014657 | 0.0 | 2.56 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.06 Other | | 0.03887 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27939 ave 27939 max 27939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27939 Ave neighs/atom = 240.853 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 : 231081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231081 -515.23015 -515.23015 166.53082 -48.119436 117.66671 430.04518 -515.23015 0 231100 -515.23054 -515.23054 -18.361608 -4.6756047 -12.137937 -38.271281 -515.23054 0 231200 -515.23065 -515.23065 -6.4000398 -2.4074815 -6.6656395 -10.126999 -515.23065 0 231300 -515.23065 -515.23065 -1.1240412 -1.9292117 -1.3007147 -0.14219711 -515.23065 0 231400 -515.23065 -515.23065 0.32455296 -0.24088743 0.63206407 0.58248225 -515.23065 0 231500 -515.23065 -515.23065 0.020750429 0.032589864 0.0090345378 0.020626885 -515.23065 0 231600 -515.23065 -515.23065 0.00018701184 0.0019299172 -0.0038450845 0.0024762028 -515.23065 0 231606 -515.23065 -515.23065 -0.0030913039 -0.0035169889 -0.0025127388 -0.0032441839 -515.23065 0 Loop time of 0.81955 on 1 procs for 525 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.230151892 -515.230648588 -515.230648588 Force two-norm initial, final = 0.363496 5.73027e-06 Force max component initial, final = 0.339832 2.77965e-06 Final line search alpha, max atom move = 1 2.77965e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71813 | 0.71813 | 0.71813 | 0.0 | 87.63 Neigh | 0.025609 | 0.025609 | 0.025609 | 0.0 | 3.12 Comm | 0.019595 | 0.019595 | 0.019595 | 0.0 | 2.39 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.07 Other | | 0.05554 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27941 ave 27941 max 27941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27941 Ave neighs/atom = 240.871 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 : 231606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231606 -515.20609 -515.20609 116.02194 -7.613067 46.670627 309.00826 -515.20609 0 231700 -515.20629 -515.20629 0.13639848 0.39925033 -0.7352727 0.74521781 -515.20629 0 231800 -515.20629 -515.20629 0.024888696 0.091640643 -0.018038585 0.0010640315 -515.20629 0 231900 -515.20629 -515.20629 0.14316529 0.10365212 0.26474121 0.061102538 -515.20629 0 232000 -515.20629 -515.20629 0.00043130184 0.00031797264 0.00054814365 0.00042778923 -515.20629 0 232100 -515.20629 -515.20629 1.879909e-07 1.0513852e-06 -6.347242e-07 1.473117e-07 -515.20629 0 232124 -515.20629 -515.20629 2.9578828e-07 3.6193235e-07 2.1915847e-07 3.0627404e-07 -515.20629 0 Loop time of 0.810044 on 1 procs for 518 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.206092831 -515.206292378 -515.206292378 Force two-norm initial, final = 0.250869 6.32986e-10 Force max component initial, final = 0.24422 2.86076e-10 Final line search alpha, max atom move = 1 2.86076e-10 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72202 | 0.72202 | 0.72202 | 0.0 | 89.13 Neigh | 0.011078 | 0.011078 | 0.011078 | 0.0 | 1.37 Comm | 0.018855 | 0.018855 | 0.018855 | 0.0 | 2.33 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.07 Other | | 0.05742 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27929 ave 27929 max 27929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27929 Ave neighs/atom = 240.767 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 : 232124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232124 -515.20638 -515.20638 48.854115 7.6736965 -24.271583 163.16023 -515.20638 0 232200 -515.20642 -515.20642 0.55030234 -1.1894468 0.51802699 2.3223269 -515.20642 0 232300 -515.20642 -515.20642 -0.0042900902 0.0089251144 0.0079348425 -0.029730228 -515.20642 0 232400 -515.20642 -515.20642 -0.001020992 -0.012534645 -0.014099063 0.023570732 -515.20642 0 232500 -515.20642 -515.20642 1.163679e-05 -0.00036747734 -0.00074065495 0.0011430427 -515.20642 0 232600 -515.20642 -515.20642 -8.7362386e-08 -9.4019001e-07 1.0001497e-06 -3.2204681e-07 -515.20642 0 232654 -515.20642 -515.20642 -1.5022647e-08 -4.4518047e-08 -2.8341022e-08 2.779113e-08 -515.20642 0 Loop time of 0.811277 on 1 procs for 530 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 = -515.206375108 -515.206416906 -515.206416906 Force two-norm initial, final = 0.13214 5.21714e-11 Force max component initial, final = 0.128964 3.51889e-11 Final line search alpha, max atom move = 1 3.51889e-11 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72462 | 0.72462 | 0.72462 | 0.0 | 89.32 Neigh | 0.0099549 | 0.0099549 | 0.0099549 | 0.0 | 1.23 Comm | 0.019348 | 0.019348 | 0.019348 | 0.0 | 2.38 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 0.06 Other | | 0.0567 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27927 ave 27927 max 27927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27927 Ave neighs/atom = 240.75 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 : 232654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232654 -515.23038 -515.23038 -17.329682 30.047918 -91.836613 9.7996494 -515.23038 0 232700 -515.23047 -515.23047 0.66966724 -3.7183666 2.6638608 3.0635075 -515.23047 0 232800 -515.23047 -515.23047 0.62872117 1.7855222 -0.60145254 0.70209388 -515.23047 0 232900 -515.23047 -515.23047 0.30309282 -0.14803222 1.4289843 -0.37167365 -515.23047 0 233000 -515.23047 -515.23047 -0.13114588 -0.066360694 -0.10362723 -0.22344973 -515.23047 0 233100 -515.23047 -515.23047 -0.0007162096 -0.00085081861 -0.00065580859 -0.00064200161 -515.23047 0 233200 -515.23047 -515.23047 -2.4133669e-06 3.1729173e-06 -8.8073967e-06 -1.6056213e-06 -515.23047 0 233300 -515.23047 -515.23047 -6.3257116e-09 -9.6113027e-09 -2.1115163e-08 1.1749331e-08 -515.23047 0 233336 -515.23047 -515.23047 -4.2193873e-09 -2.0943408e-09 -3.8299045e-09 -6.7339165e-09 -515.23047 0 Loop time of 1.06928 on 1 procs for 682 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 = -515.230383964 -515.230467241 -515.230467241 Force two-norm initial, final = 0.0921821 1.2421e-11 Force max component initial, final = 0.0725915 5.32264e-12 Final line search alpha, max atom move = 1 5.32264e-12 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95778 | 0.95778 | 0.95778 | 0.0 | 89.57 Neigh | 0.010942 | 0.010942 | 0.010942 | 0.0 | 1.02 Comm | 0.024837 | 0.024837 | 0.024837 | 0.0 | 2.32 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.07 Other | | 0.07483 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 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 : 233336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233336 -515.27633 -515.27633 -70.047991 77.108157 -154.82288 -132.42926 -515.27633 0 233400 -515.27661 -515.27661 -2.3177071 -3.8298036 4.3306474 -7.4539651 -515.27661 0 233500 -515.27662 -515.27662 0.36675376 0.34491306 0.74420489 0.011143321 -515.27662 0 233600 -515.27662 -515.27662 0.065977452 0.060201566 0.044807383 0.092923407 -515.27662 0 233700 -515.27662 -515.27662 0.0002149799 0.0019006972 -0.00086861721 -0.00038714033 -515.27662 0 233800 -515.27662 -515.27662 4.6409903e-08 4.1220212e-07 -1.2909633e-07 -1.4387608e-07 -515.27662 0 233856 -515.27662 -515.27662 -4.8839397e-09 -1.7170465e-08 -9.2528e-09 1.1771446e-08 -515.27662 0 Loop time of 0.820735 on 1 procs for 520 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 = -515.276328251 -515.276617064 -515.276617064 Force two-norm initial, final = 0.19237 1.82604e-11 Force max component initial, final = 0.122376 1.35706e-11 Final line search alpha, max atom move = 1 1.35706e-11 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72688 | 0.72688 | 0.72688 | 0.0 | 88.56 Neigh | 0.016806 | 0.016806 | 0.016806 | 0.0 | 2.05 Comm | 0.019306 | 0.019306 | 0.019306 | 0.0 | 2.35 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.07 Other | | 0.0571 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27960 ave 27960 max 27960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27960 Ave neighs/atom = 241.034 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 : 233856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233856 -515.34092 -515.34092 -103.37833 153.78509 -213.06562 -250.85446 -515.34092 0 233900 -515.34145 -515.34145 32.000854 43.557785 10.53993 41.904846 -515.34145 0 234000 -515.34147 -515.34147 -4.4824512 -6.7067247 -12.911773 6.1711439 -515.34147 0 234100 -515.34147 -515.34147 -0.092089089 1.1072938 -1.4403436 0.056782598 -515.34147 0 234200 -515.34147 -515.34147 0.48644324 0.8065915 0.70479329 -0.052055066 -515.34147 0 234300 -515.34147 -515.34147 0.10576604 -0.087096517 0.088664793 0.31572985 -515.34147 0 234349 -515.34147 -515.34147 0.00041251514 0.0016425315 0.0019367999 -0.002341786 -515.34147 0 Loop time of 0.808529 on 1 procs for 493 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 = -515.340915105 -515.341473119 -515.341473119 Force two-norm initial, final = 0.308435 9.4904e-06 Force max component initial, final = 0.198266 1.87921e-06 Final line search alpha, max atom move = 1 1.87921e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68661 | 0.68661 | 0.68661 | 0.0 | 84.92 Neigh | 0.047556 | 0.047556 | 0.047556 | 0.0 | 5.88 Comm | 0.020167 | 0.020167 | 0.020167 | 0.0 | 2.49 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.06 Other | | 0.05354 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27985 ave 27985 max 27985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27985 Ave neighs/atom = 241.25 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 : 234349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234349 -515.41918 -515.41918 -115.34857 256.17215 -264.85097 -337.36689 -515.41918 0 234400 -515.41991 -515.41991 -7.3062221 16.774815 -10.664124 -28.029357 -515.41991 0 234500 -515.41996 -515.41996 1.431267 1.0478878 -3.4822079 6.7281212 -515.41996 0 234600 -515.41996 -515.41996 1.6468354 2.3228669 2.2291522 0.38848723 -515.41996 0 234700 -515.41996 -515.41996 0.23902303 0.0043121038 0.23460384 0.47815314 -515.41996 0 234800 -515.41996 -515.41996 -0.0046176689 -0.0048378437 -0.00264418 -0.0063709829 -515.41996 0 234900 -515.41996 -515.41996 -3.6481603e-05 -0.00024134716 -0.00071629127 0.00084819362 -515.41996 0 234964 -515.41996 -515.41996 1.3729219e-05 6.0506477e-05 -6.6043692e-05 4.672487e-05 -515.41996 0 Loop time of 0.990861 on 1 procs for 615 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 = -515.41917726 -515.419956277 -515.419956277 Force two-norm initial, final = 0.415165 8.01146e-08 Force max component initial, final = 0.266614 5.21913e-08 Final line search alpha, max atom move = 1 5.21913e-08 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85114 | 0.85114 | 0.85114 | 0.0 | 85.90 Neigh | 0.048395 | 0.048395 | 0.048395 | 0.0 | 4.88 Comm | 0.024453 | 0.024453 | 0.024453 | 0.0 | 2.47 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.07 Other | | 0.06603 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27985 ave 27985 max 27985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27985 Ave neighs/atom = 241.25 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 : 234964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234964 -515.5043 -515.5043 -111.95372 357.50111 -307.60148 -385.76079 -515.5043 0 235000 -515.50512 -515.50512 -12.610846 -6.2159239 -15.789263 -15.827352 -515.50512 0 235100 -515.50517 -515.50517 2.1232665 0.026535719 2.9645588 3.3787049 -515.50517 0 235200 -515.50517 -515.50517 0.77061182 -2.6923575 5.4382528 -0.43405983 -515.50517 0 235300 -515.50517 -515.50517 0.063806965 -0.23285672 0.25387187 0.17040575 -515.50517 0 235400 -515.50517 -515.50517 0.05106768 -0.15238551 0.2262384 0.079350154 -515.50517 0 235500 -515.50517 -515.50517 0.031088904 0.04305622 0.02756828 0.022642213 -515.50517 0 235600 -515.50517 -515.50517 0.0073867804 -0.0088991249 0.020045556 0.01101391 -515.50517 0 235700 -515.50517 -515.50517 1.025722e-05 -0.0001878395 0.0002722662 -5.365504e-05 -515.50517 0 235800 -515.50517 -515.50517 1.0151367e-08 9.0201056e-07 -8.6016262e-07 -1.139384e-08 -515.50517 0 235899 -515.50517 -515.50517 2.2436312e-09 1.8970849e-09 1.83314e-09 3.0006688e-09 -515.50517 0 Loop time of 1.51416 on 1 procs for 935 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 = -515.504295215 -515.505167358 -515.505167358 Force two-norm initial, final = 0.499186 4.62136e-12 Force max component initial, final = 0.304821 2.37119e-12 Final line search alpha, max atom move = 1 2.37119e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3459 | 1.3459 | 1.3459 | 0.0 | 88.89 Neigh | 0.025791 | 0.025791 | 0.025791 | 0.0 | 1.70 Comm | 0.035204 | 0.035204 | 0.035204 | 0.0 | 2.32 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.01 Modify | 0.0010102 | 0.0010102 | 0.0010102 | 0.0 | 0.07 Other | | 0.1061 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27993 ave 27993 max 27993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27993 Ave neighs/atom = 241.319 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 : 235899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235899 -515.5877 -515.5877 -94.734503 441.11452 -337.49577 -387.82226 -515.5877 0 235900 -515.58778 -515.58778 125.56847 152.95591 65.723828 158.02567 -515.58778 0 236000 -515.58849 -515.58849 20.323427 30.346874 6.9659439 23.657464 -515.58849 0 236100 -515.5885 -515.5885 0.29643103 -0.4559489 -0.17925499 1.524497 -515.5885 0 236200 -515.5885 -515.5885 0.22348923 -0.29692854 -0.10797759 1.0753738 -515.5885 0 236300 -515.5885 -515.5885 -0.23234396 -0.37053222 -0.2046826 -0.12181705 -515.5885 0 236400 -515.5885 -515.5885 -3.0493768e-05 0.00032818932 1.7095202e-05 -0.00043676583 -515.5885 0 236500 -515.5885 -515.5885 -4.1967206e-05 -6.5598655e-06 -0.00012632988 6.9881228e-06 -515.5885 0 236576 -515.5885 -515.5885 7.8868654e-07 4.7814892e-07 1.2779353e-06 6.099754e-07 -515.5885 0 Loop time of 1.08488 on 1 procs for 677 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.587698603 -515.588495747 -515.588495747 Force two-norm initial, final = 0.548974 1.26747e-09 Force max component initial, final = 0.348519 1.00973e-09 Final line search alpha, max atom move = 1 1.00973e-09 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94809 | 0.94809 | 0.94809 | 0.0 | 87.39 Neigh | 0.036312 | 0.036312 | 0.036312 | 0.0 | 3.35 Comm | 0.025781 | 0.025781 | 0.025781 | 0.0 | 2.38 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.07 Other | | 0.0738 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27997 ave 27997 max 27997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27997 Ave neighs/atom = 241.353 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 : 236576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236576 -515.65964 -515.65964 -66.242302 492.51152 -350.99772 -340.24071 -515.65964 0 236600 -515.66018 -515.66018 -8.6687952 -5.3816085 -9.4406204 -11.184157 -515.66018 0 236700 -515.66022 -515.66022 0.43827839 0.50030398 -1.5755176 2.3900488 -515.66022 0 236800 -515.66022 -515.66022 -1.2771113 1.2092629 -2.8873482 -2.1532487 -515.66022 0 236900 -515.66022 -515.66022 -0.15707549 -0.23605422 0.13437751 -0.36954976 -515.66022 0 237000 -515.66022 -515.66022 -0.00060077133 0.0055633178 -0.0016742497 -0.0056913821 -515.66022 0 237100 -515.66022 -515.66022 -1.0174918e-05 0.00024076526 -0.0006968514 0.00042556138 -515.66022 0 237200 -515.66022 -515.66022 8.0755244e-08 -1.3219445e-07 1.2039922e-07 2.5406096e-07 -515.66022 0 237240 -515.66022 -515.66022 -2.5137193e-08 -4.8884639e-08 -2.8298493e-08 1.7715526e-09 -515.66022 0 Loop time of 1.06574 on 1 procs for 664 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 = -515.659640878 -515.66021936 -515.66021936 Force two-norm initial, final = 0.557102 5.748e-11 Force max component initial, final = 0.389087 3.86066e-11 Final line search alpha, max atom move = 1 3.86066e-11 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9506 | 0.9506 | 0.9506 | 0.0 | 89.20 Neigh | 0.015523 | 0.015523 | 0.015523 | 0.0 | 1.46 Comm | 0.024583 | 0.024583 | 0.024583 | 0.0 | 2.31 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.06 Other | | 0.07418 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28009 ave 28009 max 28009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28009 Ave neighs/atom = 241.457 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 : 237240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237240 -515.71013 -515.71013 -30.534185 499.5433 -345.69402 -245.45184 -515.71013 0 237300 -515.71043 -515.71043 -1.9618133 0.24192986 2.3122969 -8.4396666 -515.71043 0 237400 -515.71043 -515.71043 -2.2790854 -3.6233192 -3.952079 0.7381421 -515.71043 0 237500 -515.71043 -515.71043 0.70348897 0.36476266 1.0397238 0.7059805 -515.71043 0 237600 -515.71043 -515.71043 -0.0050520684 -0.00077116884 -0.011030508 -0.0033545284 -515.71043 0 237700 -515.71043 -515.71043 -0.0003640238 -0.0006560377 0.0012915774 -0.0017276111 -515.71043 0 237800 -515.71043 -515.71043 -0.00010517742 0.00077808546 -0.00044420786 -0.00064940985 -515.71043 0 237880 -515.71043 -515.71043 -0.00012533016 -0.00011626564 -9.3278735e-05 -0.00016644609 -515.71043 0 Loop time of 1.0394 on 1 procs for 640 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.710129015 -515.710432438 -515.710432438 Force two-norm initial, final = 0.521558 2.7077e-07 Force max component initial, final = 0.394612 1.31492e-07 Final line search alpha, max atom move = 1 1.31492e-07 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91567 | 0.91567 | 0.91567 | 0.0 | 88.10 Neigh | 0.026772 | 0.026772 | 0.026772 | 0.0 | 2.58 Comm | 0.024533 | 0.024533 | 0.024533 | 0.0 | 2.36 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.06 Other | | 0.07161 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27982 ave 27982 max 27982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27982 Ave neighs/atom = 241.224 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 237880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237880 -515.73006 -515.73006 8.2307964 456.22689 -320.87822 -110.65629 -515.73006 0 237900 -515.73016 -515.73016 7.7712708 7.5268108 8.6903699 7.0966317 -515.73016 0 238000 -515.73016 -515.73016 -0.36602133 -1.0637902 0.86382512 -0.89809887 -515.73016 0 238100 -515.73016 -515.73016 1.0265098 1.4794251 0.23470951 1.365395 -515.73016 0 238200 -515.73016 -515.73016 -0.28574122 -0.36196716 0.32192225 -0.81717876 -515.73016 0 238300 -515.73016 -515.73016 -6.8361145e-05 -7.4727967e-05 -7.9365117e-05 -5.0990352e-05 -515.73016 0 238400 -515.73016 -515.73016 -8.2325753e-06 -4.8010238e-05 -7.7482092e-05 0.0001007946 -515.73016 0 238431 -515.73016 -515.73016 1.6221942e-05 1.7098863e-05 9.2029646e-06 2.2363997e-05 -515.73016 0 Loop time of 0.88501 on 1 procs for 551 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 = -515.730064009 -515.730161781 -515.730161781 Force two-norm initial, final = 0.449735 2.35735e-08 Force max component initial, final = 0.360379 1.76664e-08 Final line search alpha, max atom move = 1 1.76664e-08 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79219 | 0.79219 | 0.79219 | 0.0 | 89.51 Neigh | 0.0097017 | 0.0097017 | 0.0097017 | 0.0 | 1.10 Comm | 0.020315 | 0.020315 | 0.020315 | 0.0 | 2.30 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.07 Other | | 0.06203 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27970 ave 27970 max 27970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27970 Ave neighs/atom = 241.121 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 : 238431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238431 -515.7124 -515.7124 47.015586 365.06617 -277.84074 53.821326 -515.7124 0 238500 -515.71249 -515.71249 0.58621254 -0.053565778 4.0330929 -2.2208895 -515.71249 0 238600 -515.7125 -515.7125 -1.3337586 0.81675309 -1.6251162 -3.1929125 -515.7125 0 238700 -515.7125 -515.7125 0.77116373 0.25059969 1.1310736 0.93181788 -515.7125 0 238800 -515.7125 -515.7125 0.01025171 0.015174613 0.0089733392 0.0066071775 -515.7125 0 238835 -515.7125 -515.7125 0.0080658239 0.0079066067 0.0019404202 0.014350445 -515.7125 0 Loop time of 0.613655 on 1 procs for 404 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.712402549 -515.71249528 -515.71249528 Force two-norm initial, final = 0.367016 1.75536e-05 Force max component initial, final = 0.288369 1.13357e-05 Final line search alpha, max atom move = 1 1.13357e-05 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55321 | 0.55321 | 0.55321 | 0.0 | 90.15 Neigh | 0.0032389 | 0.0032389 | 0.0032389 | 0.0 | 0.53 Comm | 0.013988 | 0.013988 | 0.013988 | 0.0 | 2.28 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.06 Other | | 0.04274 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27971 ave 27971 max 27971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27971 Ave neighs/atom = 241.129 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 : 238835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238835 -515.65315 -515.65315 84.112845 236.69455 -220.56424 236.20823 -515.65315 0 238900 -515.65354 -515.65354 2.1929351 0.71152367 0.4096249 5.4576566 -515.65354 0 239000 -515.65354 -515.65354 0.78915965 1.5362962 -0.2161813 1.047364 -515.65354 0 239100 -515.65354 -515.65354 -0.11390804 -0.44073028 -1.1197136 1.2187197 -515.65354 0 239200 -515.65354 -515.65354 -0.32960766 -0.48496892 -0.16532756 -0.33852651 -515.65354 0 239297 -515.65354 -515.65354 0.014603006 0.02688881 -0.0099113834 0.026831592 -515.65354 0 Loop time of 0.728057 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 = -515.653151424 -515.65354366 -515.65354366 Force two-norm initial, final = 0.330607 3.1174e-05 Force max component initial, final = 0.186973 2.12402e-05 Final line search alpha, max atom move = 1 2.12402e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64583 | 0.64583 | 0.64583 | 0.0 | 88.71 Neigh | 0.01532 | 0.01532 | 0.01532 | 0.0 | 2.10 Comm | 0.016871 | 0.016871 | 0.016871 | 0.0 | 2.32 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.07 Other | | 0.04943 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27983 ave 27983 max 27983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27983 Ave neighs/atom = 241.233 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 : 239297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239297 -515.55207 -515.55207 117.91143 86.719012 -157.49988 424.51516 -515.55207 0 239300 -515.55238 -515.55238 87.014487 -504.31747 11.215979 754.14495 -515.55238 0 239400 -515.55312 -515.55312 -1.7732534 -0.80533219 -4.2849879 -0.22943995 -515.55312 0 239500 -515.55312 -515.55312 0.72383805 1.9002597 0.4867603 -0.21550581 -515.55312 0 239600 -515.55312 -515.55312 0.14133843 -0.034973963 0.49820273 -0.039213485 -515.55312 0 239700 -515.55312 -515.55312 7.8115803e-05 0.0015370139 -0.00095572148 -0.00034694506 -515.55312 0 239800 -515.55312 -515.55312 3.9855617e-07 6.4412607e-07 5.4401176e-08 4.9714127e-07 -515.55312 0 239894 -515.55312 -515.55312 -3.8838222e-08 -3.0301027e-08 -4.8453856e-08 -3.7759783e-08 -515.55312 0 Loop time of 0.939871 on 1 procs for 597 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.552073902 -515.553119886 -515.553119886 Force two-norm initial, final = 0.395349 5.43934e-11 Force max component initial, final = 0.335363 3.82844e-11 Final line search alpha, max atom move = 1 3.82844e-11 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83229 | 0.83229 | 0.83229 | 0.0 | 88.55 Neigh | 0.020491 | 0.020491 | 0.020491 | 0.0 | 2.18 Comm | 0.021965 | 0.021965 | 0.021965 | 0.0 | 2.34 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.06 Other | | 0.06442 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27956 ave 27956 max 27956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27956 Ave neighs/atom = 241 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 239894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239894 -515.41297 -515.41297 152.10186 -60.52151 -94.187046 611.01413 -515.41297 0 239900 -515.41438 -515.41438 71.912971 65.216965 62.886244 87.635703 -515.41438 0 240000 -515.41501 -515.41501 0.25788143 8.1856764 -25.239384 17.827352 -515.41501 0 240100 -515.41501 -515.41501 -0.3466045 -1.6100981 -0.22923086 0.79951544 -515.41501 0 240200 -515.41502 -515.41502 -0.24325063 -1.1449896 -0.6202972 1.0355349 -515.41502 0 240296 -515.41502 -515.41502 -0.1574661 -0.3788639 -0.018865477 -0.074668936 -515.41502 0 Loop time of 0.680472 on 1 procs for 402 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.412966892 -515.41501508 -515.41501508 Force two-norm initial, final = 0.533543 0.000307882 Force max component initial, final = 0.482751 0.000299413 Final line search alpha, max atom move = 1 0.000299413 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58103 | 0.58103 | 0.58103 | 0.0 | 85.39 Neigh | 0.036378 | 0.036378 | 0.036378 | 0.0 | 5.35 Comm | 0.016702 | 0.016702 | 0.016702 | 0.0 | 2.45 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.06 Other | | 0.04586 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27940 ave 27940 max 27940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27940 Ave neighs/atom = 240.862 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 : 240296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240296 -515.24342 -515.24342 191.43606 -179.44708 -34.076277 787.83155 -515.24342 0 240300 -515.24562 -515.24562 -424.65081 -357.59343 -483.13022 -433.22878 -515.24562 0 240400 -515.24674 -515.24674 13.63725 9.9754034 43.235631 -12.299284 -515.24674 0 240500 -515.24676 -515.24676 1.4289925 -0.27078897 1.1700325 3.3877341 -515.24676 0 240600 -515.24676 -515.24676 0.50530427 0.56275868 -0.033552928 0.98670705 -515.24676 0 240700 -515.24676 -515.24676 0.15893029 0.31513614 -0.2827595 0.44441422 -515.24676 0 240751 -515.24676 -515.24676 0.046517208 -0.026510637 0.031122791 0.13493947 -515.24676 0 Loop time of 0.729523 on 1 procs for 455 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.243424413 -515.246757671 -515.246757671 Force two-norm initial, final = 0.689409 0.000127729 Force max component initial, final = 0.622555 0.000106619 Final line search alpha, max atom move = 1 0.000106619 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63458 | 0.63458 | 0.63458 | 0.0 | 86.99 Neigh | 0.027846 | 0.027846 | 0.027846 | 0.0 | 3.82 Comm | 0.017637 | 0.017637 | 0.017637 | 0.0 | 2.42 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.07 Other | | 0.04882 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27936 ave 27936 max 27936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27936 Ave neighs/atom = 240.828 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 : 240751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240751 -515.05409 -515.05409 237.1651 -250.15568 18.771753 942.87923 -515.05409 0 240800 -515.05869 -515.05869 -16.873169 -93.958545 51.423804 -8.0847651 -515.05869 0 240900 -515.05884 -515.05884 -1.4032461 -6.8220759 6.3503546 -3.7380171 -515.05884 0 241000 -515.05885 -515.05885 -0.75355484 -1.5233257 -0.4088412 -0.32849764 -515.05885 0 241100 -515.05885 -515.05885 -0.42673507 -0.25942434 -0.63879613 -0.38198475 -515.05885 0 241200 -515.05885 -515.05885 0.044727642 0.32367832 -0.21364651 0.024151119 -515.05885 0 241300 -515.05885 -515.05885 0.010475286 -0.01961066 -0.016134064 0.067170581 -515.05885 0 241400 -515.05885 -515.05885 0.00079162539 -0.00084077103 0.0037562032 -0.00054055596 -515.05885 0 241472 -515.05885 -515.05885 0.00027275327 -0.0024447297 -0.0022406331 0.0055036226 -515.05885 0 Loop time of 1.19463 on 1 procs for 721 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 = -515.05408669 -515.058847398 -515.058847398 Force two-norm initial, final = 0.826832 5.09704e-06 Force max component initial, final = 0.745251 4.34959e-06 Final line search alpha, max atom move = 1 4.34959e-06 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.021 | 1.021 | 1.021 | 0.0 | 85.47 Neigh | 0.060997 | 0.060997 | 0.060997 | 0.0 | 5.11 Comm | 0.029784 | 0.029784 | 0.029784 | 0.0 | 2.49 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.06 Other | | 0.08188 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27928 ave 27928 max 27928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27928 Ave neighs/atom = 240.759 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 : 241472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241472 -514.85749 -514.85749 290.18194 -260.16825 61.514017 1069.2 -514.85749 0 241500 -514.86305 -514.86305 -44.156697 -94.102772 -48.760594 10.393276 -514.86305 0 241600 -514.86366 -514.86366 7.5769844 -19.580181 19.013934 23.2972 -514.86366 0 241700 -514.86366 -514.86366 0.22078068 0.089130928 0.14025294 0.43295818 -514.86366 0 241800 -514.86366 -514.86366 0.20750871 0.15846947 0.35126393 0.11279274 -514.86366 0 241900 -514.86366 -514.86366 -3.0482084e-05 -1.3558407e-05 -5.4248565e-05 -2.3639281e-05 -514.86366 0 241924 -514.86366 -514.86366 -1.2063916e-06 3.2375227e-05 -4.1085239e-05 5.0908369e-06 -514.86366 0 Loop time of 0.736256 on 1 procs for 452 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.857492247 -514.863662707 -514.863662707 Force two-norm initial, final = 0.930117 1.05184e-07 Force max component initial, final = 0.845365 3.24943e-08 Final line search alpha, max atom move = 1 3.24943e-08 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6247 | 0.6247 | 0.6247 | 0.0 | 84.85 Neigh | 0.044294 | 0.044294 | 0.044294 | 0.0 | 6.02 Comm | 0.018425 | 0.018425 | 0.018425 | 0.0 | 2.50 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.06 Other | | 0.04825 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27924 ave 27924 max 27924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27924 Ave neighs/atom = 240.724 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 : 241924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241924 -514.66682 -514.66682 347.83348 -206.90269 94.090458 1156.3127 -514.66682 0 242000 -514.67408 -514.67408 38.214549 27.922322 8.0914605 78.629865 -514.67408 0 242100 -514.67416 -514.67416 -0.54932413 -1.5015283 -1.4315123 1.2850682 -514.67416 0 242200 -514.67417 -514.67417 -0.0060888612 -0.99544546 0.4586129 0.51856598 -514.67417 0 242300 -514.67417 -514.67417 0.084578936 0.19019779 -0.14046041 0.20399943 -514.67417 0 242400 -514.67417 -514.67417 -0.001617376 -0.0020119634 -0.0016403282 -0.0011998366 -514.67417 0 242500 -514.67417 -514.67417 9.9848641e-07 5.3547877e-07 -7.3740163e-07 3.1973821e-06 -514.67417 0 242598 -514.67417 -514.67417 -2.2955902e-07 -2.5158718e-07 -2.6294292e-07 -1.7414695e-07 -514.67417 0 Loop time of 1.09049 on 1 procs for 674 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.666824718 -514.674165512 -514.674165512 Force two-norm initial, final = 0.991267 3.22348e-10 Force max component initial, final = 0.914628 2.08073e-10 Final line search alpha, max atom move = 1 2.08073e-10 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93373 | 0.93373 | 0.93373 | 0.0 | 85.62 Neigh | 0.055511 | 0.055511 | 0.055511 | 0.0 | 5.09 Comm | 0.027659 | 0.027659 | 0.027659 | 0.0 | 2.54 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.07 Other | | 0.07271 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27908 ave 27908 max 27908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27908 Ave neighs/atom = 240.586 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 : 242598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242598 -514.49426 -514.49426 396.62435 -107.92918 115.0119 1182.7903 -514.49426 0 242600 -514.49455 -514.49455 79.57776 252.08701 202.99971 -216.35344 -514.49455 0 242700 -514.50214 -514.50214 66.239083 26.443768 68.948181 103.3253 -514.50214 0 242800 -514.50219 -514.50219 -3.5304294 -4.4490636 -2.4735319 -3.6686927 -514.50219 0 242900 -514.50219 -514.50219 1.6143027 3.3444966 0.93722742 0.56118419 -514.50219 0 243000 -514.50219 -514.50219 0.18979955 0.074065553 -0.055986533 0.55131962 -514.50219 0 243100 -514.50219 -514.50219 0.0003673767 -0.0043062838 8.8459471e-05 0.0053199544 -514.50219 0 243200 -514.50219 -514.50219 -6.4262038e-05 -6.3004897e-05 -6.3714297e-05 -6.6066921e-05 -514.50219 0 243300 -514.50219 -514.50219 3.4224715e-07 -7.629519e-07 2.0509121e-06 -2.6121873e-07 -514.50219 0 243368 -514.50219 -514.50219 4.0690291e-08 5.0917278e-08 3.6589974e-08 3.4563621e-08 -514.50219 0 Loop time of 1.36904 on 1 procs for 770 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 = -514.494260499 -514.50219426 -514.50219426 Force two-norm initial, final = 1.00094 7.47903e-11 Force max component initial, final = 0.936078 4.03263e-11 Final line search alpha, max atom move = 1 4.03263e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1763 | 1.1763 | 1.1763 | 0.0 | 85.92 Neigh | 0.060407 | 0.060407 | 0.060407 | 0.0 | 4.41 Comm | 0.033738 | 0.033738 | 0.033738 | 0.0 | 2.46 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.00090337 | 0.00090337 | 0.00090337 | 0.0 | 0.07 Other | | 0.0975 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27888 ave 27888 max 27888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27888 Ave neighs/atom = 240.414 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 : 243368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243368 -514.34895 -514.34895 417.71739 1.7327024 117.38619 1134.0333 -514.34895 0 243400 -514.35562 -514.35562 46.633227 -16.564934 178.04228 -21.577669 -514.35562 0 243500 -514.35654 -514.35654 19.540771 -2.7118523 32.684519 28.649648 -514.35654 0 243600 -514.35657 -514.35657 1.9427606 1.0319869 3.1269484 1.6693466 -514.35657 0 243700 -514.35657 -514.35657 -0.092858902 0.13803605 0.18103859 -0.59765134 -514.35657 0 243800 -514.35657 -514.35657 0.0087606717 -0.12404742 0.064402693 0.08592674 -514.35657 0 243900 -514.35657 -514.35657 -0.020822723 -0.019927525 0.024256944 -0.066797587 -514.35657 0 244000 -514.35657 -514.35657 -0.15311955 -0.16482758 -0.094378862 -0.20015221 -514.35657 0 244086 -514.35657 -514.35657 0.00012394519 8.9642731e-05 -0.00026213013 0.00054432296 -514.35657 0 Loop time of 1.26542 on 1 procs for 718 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.348945068 -514.356568961 -514.356568961 Force two-norm initial, final = 0.953732 7.11276e-06 Force max component initial, final = 0.898074 1.65822e-06 Final line search alpha, max atom move = 1 1.65822e-06 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0923 | 1.0923 | 1.0923 | 0.0 | 86.32 Neigh | 0.049921 | 0.049921 | 0.049921 | 0.0 | 3.95 Comm | 0.031168 | 0.031168 | 0.031168 | 0.0 | 2.46 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.01 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.07 Other | | 0.09099 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27848 ave 27848 max 27848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27848 Ave neighs/atom = 240.069 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 : 244086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244086 -514.23558 -514.23558 402.40781 94.801255 102.45341 1009.9688 -514.23558 0 244100 -514.24019 -514.24019 11.800995 19.487529 13.317979 2.5974756 -514.24019 0 244200 -514.24191 -514.24191 -10.854623 0.78134133 -14.24547 -19.099739 -514.24191 0 244300 -514.24193 -514.24193 -7.4473115 -10.282858 -1.8708322 -10.188245 -514.24193 0 244400 -514.24193 -514.24193 0.96765904 0.23197428 1.7945525 0.87645038 -514.24193 0 244500 -514.24193 -514.24193 -0.01299837 -0.025980175 0.02117013 -0.034185064 -514.24193 0 244600 -514.24193 -514.24193 -0.0020800619 -0.0027306081 -0.0018045477 -0.0017050299 -514.24193 0 244700 -514.24193 -514.24193 -0.0004691593 2.9104216e-05 -0.0010009438 -0.00043563831 -514.24193 0 244800 -514.24193 -514.24193 1.5442863e-06 1.371493e-06 1.7824217e-06 1.4789441e-06 -514.24193 0 244801 -514.24193 -514.24193 -3.8227545e-06 -4.3349466e-06 -3.4707756e-06 -3.6625413e-06 -514.24193 0 Loop time of 1.21568 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 = -514.235581345 -514.241932037 -514.241932037 Force two-norm initial, final = 0.850507 6.23125e-09 Force max component initial, final = 0.800399 3.43774e-09 Final line search alpha, max atom move = 1 3.43774e-09 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0341 | 1.0341 | 1.0341 | 0.0 | 85.06 Neigh | 0.066128 | 0.066128 | 0.066128 | 0.0 | 5.44 Comm | 0.030707 | 0.030707 | 0.030707 | 0.0 | 2.53 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.07 Other | | 0.08374 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27808 ave 27808 max 27808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27808 Ave neighs/atom = 239.724 Neighbor list builds = 100 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 244801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244801 -514.15453 -514.15453 350.37437 152.41316 77.17434 821.53559 -514.15453 0 244900 -514.15892 -514.15892 18.396664 2.5206358 24.414968 28.25439 -514.15892 0 245000 -514.15894 -514.15894 6.5527147 6.9064753 1.9577228 10.793946 -514.15894 0 245100 -514.15894 -514.15894 -0.0058572759 -0.036418484 0.0508091 -0.031962443 -514.15894 0 245200 -514.15894 -514.15894 9.1930392e-05 0.0022831417 -0.00072469792 -0.0012826526 -514.15894 0 245300 -514.15894 -514.15894 6.8574038e-07 -6.9612507e-05 6.6836468e-05 4.8332608e-06 -514.15894 0 245400 -514.15894 -514.15894 -4.004342e-09 7.3351273e-09 1.7839787e-08 -3.7187941e-08 -514.15894 0 245458 -514.15894 -514.15894 -2.8330331e-09 4.2190282e-10 1.4399686e-09 -1.0360971e-08 -514.15894 0 Loop time of 1.18128 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 = -514.154532565 -514.158938736 -514.158938736 Force two-norm initial, final = 0.697941 1.77235e-11 Force max component initial, final = 0.651534 8.21778e-12 Final line search alpha, max atom move = 1 8.21778e-12 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0133 | 1.0133 | 1.0133 | 0.0 | 85.78 Neigh | 0.052874 | 0.052874 | 0.052874 | 0.0 | 4.48 Comm | 0.029556 | 0.029556 | 0.029556 | 0.0 | 2.50 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.06 Other | | 0.08465 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27750 ave 27750 max 27750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27750 Ave neighs/atom = 239.224 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 : 245458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245458 -514.10338 -514.10338 264.48595 159.93494 48.930394 584.5925 -514.10338 0 245500 -514.10548 -514.10548 -6.366788 7.0606373 -28.035854 1.8748529 -514.10548 0 245600 -514.1057 -514.1057 -10.58106 -0.37456251 -13.638957 -17.72966 -514.1057 0 245700 -514.1057 -514.1057 -0.78285398 0.54099688 -2.5224549 -0.36710392 -514.1057 0 245800 -514.1057 -514.1057 -0.0026540726 0.0035419931 -0.0086811592 -0.0028230517 -514.1057 0 245821 -514.1057 -514.1057 -0.0035426014 -0.012063079 0.0082795906 -0.0068443156 -514.1057 0 Loop time of 0.686983 on 1 procs for 363 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.103376757 -514.105703816 -514.105703816 Force two-norm initial, final = 0.504311 1.45011e-05 Force max component initial, final = 0.463919 9.57683e-06 Final line search alpha, max atom move = 1 9.57683e-06 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54662 | 0.54662 | 0.54662 | 0.0 | 79.57 Neigh | 0.074856 | 0.074856 | 0.074856 | 0.0 | 10.90 Comm | 0.018996 | 0.018996 | 0.018996 | 0.0 | 2.77 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.06 Other | | 0.04595 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27721 ave 27721 max 27721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27721 Ave neighs/atom = 238.974 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 : 245821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245821 -514.07886 -514.07886 147.8273 109.53658 19.200793 314.74453 -514.07886 0 245900 -514.07954 -514.07954 4.1268354 2.5916817 6.1418638 3.6469608 -514.07954 0 246000 -514.07956 -514.07956 2.8340334 2.3883204 7.0221029 -0.90832293 -514.07956 0 246100 -514.07957 -514.07957 0.32841115 -0.32290028 0.70274817 0.60538558 -514.07957 0 246200 -514.07957 -514.07957 0.4976113 0.094991509 0.75237758 0.64546483 -514.07957 0 246300 -514.07957 -514.07957 0.018772659 0.017914183 0.022628372 0.015775424 -514.07957 0 246400 -514.07957 -514.07957 0.0020524452 -0.0011187483 0.0029267438 0.0043493401 -514.07957 0 246500 -514.07957 -514.07957 1.4169177e-05 -1.1335342e-05 1.2070042e-05 4.1772832e-05 -514.07957 0 246600 -514.07957 -514.07957 -3.7510702e-09 3.2863666e-07 6.3770799e-07 -9.7759786e-07 -514.07957 0 246613 -514.07957 -514.07957 2.7871976e-07 4.6957674e-07 8.8519287e-08 2.7806326e-07 -514.07957 0 Loop time of 1.35756 on 1 procs for 792 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.078859744 -514.079567889 -514.079567889 Force two-norm initial, final = 0.276329 4.6282e-10 Force max component initial, final = 0.249896 3.72907e-10 Final line search alpha, max atom move = 1 3.72907e-10 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1818 | 1.1818 | 1.1818 | 0.0 | 87.05 Neigh | 0.043849 | 0.043849 | 0.043849 | 0.0 | 3.23 Comm | 0.033111 | 0.033111 | 0.033111 | 0.0 | 2.44 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.02 Modify | 0.00090289 | 0.00090289 | 0.00090289 | 0.0 | 0.07 Other | | 0.09769 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27711 ave 27711 max 27711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27711 Ave neighs/atom = 238.888 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 : 246613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246613 -514.07854 -514.07854 13.347167 19.73266 -10.466067 30.774907 -514.07854 0 246700 -514.07858 -514.07858 -3.7228812 -12.103578 8.544257 -7.6093228 -514.07858 0 246800 -514.07858 -514.07858 -3.3444982 -4.5718228 -2.4995078 -2.9621642 -514.07858 0 246900 -514.07858 -514.07858 -0.16920996 0.11878849 -0.32820148 -0.29821691 -514.07858 0 247000 -514.07858 -514.07858 -0.063939192 0.025162317 0.037717574 -0.25469747 -514.07858 0 247071 -514.07858 -514.07858 0.00027726995 -0.0020527986 0.0024833898 0.00040121859 -514.07858 0 Loop time of 0.773467 on 1 procs for 458 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.078537785 -514.078582986 -514.078582986 Force two-norm initial, final = 0.0361939 2.79314e-06 Force max component initial, final = 0.0244408 1.97231e-06 Final line search alpha, max atom move = 1 1.97231e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68251 | 0.68251 | 0.68251 | 0.0 | 88.24 Neigh | 0.014761 | 0.014761 | 0.014761 | 0.0 | 1.91 Comm | 0.018686 | 0.018686 | 0.018686 | 0.0 | 2.42 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.07 Other | | 0.05687 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27719 ave 27719 max 27719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27719 Ave neighs/atom = 238.957 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 : 247071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247071 -514.10199 -514.10199 -122.44218 -77.328847 -39.635186 -250.3625 -514.10199 0 247100 -514.10243 -514.10243 0.041038549 -9.1441566 17.448903 -8.1816302 -514.10243 0 247200 -514.10249 -514.10249 5.5358799 2.5435976 2.5970981 11.466944 -514.10249 0 247300 -514.1025 -514.1025 6.7181757 1.9346216 6.4214011 11.798504 -514.1025 0 247400 -514.1025 -514.1025 3.6899858 2.338253 2.7132831 6.0184212 -514.1025 0 247500 -514.10251 -514.10251 -0.81594907 -0.22029974 -4.1976769 1.9701294 -514.10251 0 247600 -514.10252 -514.10252 -0.6426475 -0.7790234 -0.3200577 -0.82886139 -514.10252 0 247700 -514.10252 -514.10252 0.028461338 0.016083337 0.058873686 0.010426992 -514.10252 0 247800 -514.10252 -514.10252 0.0082925137 0.021650087 -0.0065259386 0.0097533924 -514.10252 0 247900 -514.10252 -514.10252 -8.4356914e-06 -4.801726e-05 3.7901381e-05 -1.5191196e-05 -514.10252 0 247913 -514.10252 -514.10252 2.2948521e-05 2.7572437e-05 2.6435383e-05 1.4837742e-05 -514.10252 0 Loop time of 1.46516 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 = -514.101991972 -514.102515287 -514.102515287 Force two-norm initial, final = 0.22153 3.76386e-08 Force max component initial, final = 0.198837 2.18938e-08 Final line search alpha, max atom move = 1 2.18938e-08 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2803 | 1.2803 | 1.2803 | 0.0 | 87.39 Neigh | 0.041083 | 0.041083 | 0.041083 | 0.0 | 2.80 Comm | 0.035703 | 0.035703 | 0.035703 | 0.0 | 2.44 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.02 Modify | 0.00094604 | 0.00094604 | 0.00094604 | 0.0 | 0.06 Other | | 0.1068 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27711 ave 27711 max 27711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27711 Ave neighs/atom = 238.888 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 : 247913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247913 -514.1509 -514.1509 -243.55938 -148.2743 -67.827857 -514.57598 -514.1509 0 248000 -514.15283 -514.15283 8.5346003 17.624581 -18.901102 26.880322 -514.15283 0 248100 -514.15286 -514.15286 -0.023839703 -0.66114258 0.43915531 0.15046816 -514.15286 0 248200 -514.15287 -514.15287 -0.29547914 -0.59124521 -0.51044504 0.21525283 -514.15287 0 248300 -514.15287 -514.15287 -1.1551305 -1.4579743 -1.0931855 -0.91423174 -514.15287 0 248389 -514.15287 -514.15287 0.0021164882 0.0016886784 -0.0037339276 0.0083947137 -514.15287 0 Loop time of 0.856821 on 1 procs for 476 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.150895816 -514.152866017 -514.152866017 Force two-norm initial, final = 0.449423 1.71033e-05 Force max component initial, final = 0.408582 6.665e-06 Final line search alpha, max atom move = 1 6.665e-06 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7186 | 0.7186 | 0.7186 | 0.0 | 83.87 Neigh | 0.055781 | 0.055781 | 0.055781 | 0.0 | 6.51 Comm | 0.02194 | 0.02194 | 0.02194 | 0.0 | 2.56 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.07 Other | | 0.05983 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27741 ave 27741 max 27741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27741 Ave neighs/atom = 239.147 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 : 248389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248389 -514.22807 -514.22807 -340.60899 -170.35425 -94.089356 -757.38336 -514.22807 0 248400 -514.23049 -514.23049 42.559825 60.098881 42.681609 24.898987 -514.23049 0 248500 -514.23199 -514.23199 -18.45997 -30.306705 35.188298 -60.261504 -514.23199 0 248600 -514.23206 -514.23206 -1.3946978 -0.4238796 3.0522411 -6.8124548 -514.23206 0 248700 -514.23206 -514.23206 2.024749 -0.43273087 2.4458849 4.061093 -514.23206 0 248800 -514.23207 -514.23207 -0.055680772 -0.38345154 -0.14343883 0.35984805 -514.23207 0 248900 -514.23207 -514.23207 0.00086089898 -0.018570813 0.018273771 0.0028797393 -514.23207 0 248939 -514.23207 -514.23207 -0.00023362957 -0.0039350096 0.0062336865 -0.0029995656 -514.23207 0 Loop time of 1.08093 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 = -514.228066707 -514.232067394 -514.232067394 Force two-norm initial, final = 0.651245 7.38612e-06 Force max component initial, final = 0.601111 4.94463e-06 Final line search alpha, max atom move = 1 4.94463e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84947 | 0.84947 | 0.84947 | 0.0 | 78.59 Neigh | 0.12751 | 0.12751 | 0.12751 | 0.0 | 11.80 Comm | 0.030523 | 0.030523 | 0.030523 | 0.0 | 2.82 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.06 Other | | 0.07259 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27808 ave 27808 max 27808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27808 Ave neighs/atom = 239.724 Neighbor list builds = 181 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 : 248939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248939 -514.33627 -514.33627 -417.54613 -151.32296 -118.65207 -982.66336 -514.33627 0 249000 -514.34203 -514.34203 -73.36233 -42.720356 -44.582967 -132.78367 -514.34203 0 249100 -514.34248 -514.34248 3.5618867 -1.2999087 7.7584116 4.2271573 -514.34248 0 249200 -514.34249 -514.34249 0.71665982 0.66648527 1.2833414 0.20015275 -514.34249 0 249300 -514.34249 -514.34249 -0.30760046 -0.55735061 0.37649974 -0.7419505 -514.34249 0 249400 -514.34249 -514.34249 -0.067462194 0.72132163 -0.63510704 -0.28860117 -514.34249 0 249500 -514.34249 -514.34249 -0.067245816 -0.57177514 0.3264827 0.043555 -514.34249 0 249600 -514.34249 -514.34249 -0.11147421 0.01076072 -0.15103942 -0.19414392 -514.34249 0 249686 -514.34249 -514.34249 0.0055355789 -0.016895554 -0.027341059 0.060843349 -514.34249 0 Loop time of 1.27835 on 1 procs for 747 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.336271412 -514.342489324 -514.342489324 Force two-norm initial, final = 0.833743 5.47332e-05 Force max component initial, final = 0.779442 4.82558e-05 Final line search alpha, max atom move = 1 4.82558e-05 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0785 | 1.0785 | 1.0785 | 0.0 | 84.37 Neigh | 0.077303 | 0.077303 | 0.077303 | 0.0 | 6.05 Comm | 0.032891 | 0.032891 | 0.032891 | 0.0 | 2.57 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 0.06 Other | | 0.08869 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27863 ave 27863 max 27863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27863 Ave neighs/atom = 240.198 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 : 249686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249686 -514.47687 -514.47687 -470.02537 -98.938647 -136.61125 -1174.5262 -514.47687 0 249700 -514.48256 -514.48256 302.94114 38.71474 447.70179 422.40688 -514.48256 0 249800 -514.48487 -514.48487 11.128725 28.539778 13.116967 -8.2705692 -514.48487 0 249900 -514.48495 -514.48495 0.46844452 -5.3134481 3.7769815 2.9418001 -514.48495 0 250000 -514.48495 -514.48495 3.040129 1.7313221 5.8627451 1.5263199 -514.48495 0 250100 -514.48495 -514.48495 0.055944201 0.066486244 0.083252369 0.018093991 -514.48495 0 250200 -514.48495 -514.48495 -0.0044088525 -0.0045492802 -0.0037016976 -0.0049755797 -514.48495 0 250238 -514.48495 -514.48495 0.0033151279 0.0048638459 0.0043086756 0.00077286236 -514.48495 0 Loop time of 1.01588 on 1 procs for 552 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.476865308 -514.484949056 -514.484949056 Force two-norm initial, final = 0.987412 7.1737e-06 Force max component initial, final = 0.93097 3.85242e-06 Final line search alpha, max atom move = 1 3.85242e-06 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83914 | 0.83914 | 0.83914 | 0.0 | 82.60 Neigh | 0.077364 | 0.077364 | 0.077364 | 0.0 | 7.62 Comm | 0.027383 | 0.027383 | 0.027383 | 0.0 | 2.70 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.07 Other | | 0.07116 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27902 ave 27902 max 27902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27902 Ave neighs/atom = 240.534 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 : 250238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250238 -514.64775 -514.64775 -486.23429 -13.543621 -140.06419 -1305.0951 -514.64775 0 250300 -514.65609 -514.65609 183.40055 100.78238 320.69497 128.72432 -514.65609 0 250400 -514.65675 -514.65675 22.551842 -2.6427014 -6.4990851 76.797312 -514.65675 0 250500 -514.65678 -514.65678 3.4377724 -1.7593229 8.7841692 3.2884709 -514.65678 0 250600 -514.65679 -514.65679 0.032365228 -0.086138688 -0.19481595 0.37805032 -514.65679 0 250700 -514.65679 -514.65679 -0.398412 -0.81181986 -0.079786329 -0.30362981 -514.65679 0 250800 -514.65679 -514.65679 -0.79708371 -0.8591048 -0.57942074 -0.95272559 -514.65679 0 250900 -514.65679 -514.65679 -0.74572795 -0.42114576 -1.0433811 -0.77265699 -514.65679 0 251000 -514.65679 -514.65679 -0.0056963271 0.0023520418 0.01894132 -0.038382342 -514.65679 0 251100 -514.65679 -514.65679 -0.00021740532 -0.00053261629 0.00010323751 -0.00022283718 -514.65679 0 251200 -514.65679 -514.65679 -5.3633294e-05 -6.5904383e-05 -2.9900858e-05 -6.5094641e-05 -514.65679 0 251300 -514.65679 -514.65679 7.3538292e-07 7.1746705e-07 7.3762803e-07 7.5105369e-07 -514.65679 0 251395 -514.65679 -514.65679 3.4776182e-09 -2.7847004e-09 2.225018e-09 1.0992537e-08 -514.65679 0 Loop time of 2.05755 on 1 procs for 1157 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.64775159 -514.656785699 -514.656785699 Force two-norm initial, final = 1.09171 1.47297e-11 Force max component initial, final = 1.03369 8.70638e-12 Final line search alpha, max atom move = 1 8.70638e-12 Iterations, force evaluations = 1157 2314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7536 | 1.7536 | 1.7536 | 0.0 | 85.23 Neigh | 0.099769 | 0.099769 | 0.099769 | 0.0 | 4.85 Comm | 0.051697 | 0.051697 | 0.051697 | 0.0 | 2.51 Output | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.02 Modify | 0.0013983 | 0.0013983 | 0.0013983 | 0.0 | 0.07 Other | | 0.1508 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27918 ave 27918 max 27918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27918 Ave neighs/atom = 240.672 Neighbor list builds = 141 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 : 251395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251395 -514.84201 -514.84201 -463.37694 88.608784 -124.24049 -1354.4991 -514.84201 0 251400 -514.84696 -514.84696 -49.697599 -98.389743 408.06714 -458.77019 -514.84696 0 251500 -514.85069 -514.85069 -2.8805545 -37.374168 65.279332 -36.546827 -514.85069 0 251600 -514.85085 -514.85085 0.77855384 7.243219 -8.8843367 3.9767792 -514.85085 0 251700 -514.85086 -514.85086 1.537783 -0.25589586 3.2109471 1.6582977 -514.85086 0 251800 -514.85086 -514.85086 1.1490034 2.110546 0.070007296 1.266457 -514.85086 0 251900 -514.85086 -514.85086 0.043265069 0.01187909 0.054945833 0.062970283 -514.85086 0 252000 -514.85086 -514.85086 0.0007547605 0.0008166002 0.00046616576 0.00098151553 -514.85086 0 252016 -514.85086 -514.85086 0.0016091066 0.0033056507 -0.00057819549 0.0020998644 -514.85086 0 Loop time of 1.11708 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 = -514.842010286 -514.850859395 -514.850859395 Force two-norm initial, final = 1.13316 3.23059e-06 Force max component initial, final = 1.07206 2.61441e-06 Final line search alpha, max atom move = 1 2.61441e-06 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92634 | 0.92634 | 0.92634 | 0.0 | 82.92 Neigh | 0.082892 | 0.082892 | 0.082892 | 0.0 | 7.42 Comm | 0.029394 | 0.029394 | 0.029394 | 0.0 | 2.63 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.06 Other | | 0.07757 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27922 ave 27922 max 27922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27922 Ave neighs/atom = 240.707 Neighbor list builds = 125 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 : 252016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252016 -515.04836 -515.04836 -414.17946 171.51856 -93.284582 -1320.7724 -515.04836 0 252100 -515.05603 -515.05603 11.444448 -5.1232258 -3.6198662 43.076436 -515.05603 0 252200 -515.05611 -515.05611 0.85202961 3.1913363 -5.5787329 4.9434855 -515.05611 0 252300 -515.05611 -515.05611 -1.0705095 -0.66425922 -1.9361804 -0.61108898 -515.05611 0 252400 -515.05611 -515.05611 -0.41113707 -0.69681526 -0.34434415 -0.19225181 -515.05611 0 252500 -515.05611 -515.05611 -0.060112304 -0.21150869 -0.052434546 0.083606322 -515.05611 0 252600 -515.05611 -515.05611 0.015762323 0.08934698 -0.020781603 -0.021278409 -515.05611 0 252700 -515.05611 -515.05611 -0.00066187677 -0.055147017 0.075587618 -0.022426231 -515.05611 0 252712 -515.05611 -515.05611 -0.0052805387 -0.0074134079 -0.039691007 0.031262799 -515.05611 0 Loop time of 1.18961 on 1 procs for 696 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.048363884 -515.056112611 -515.056112611 Force two-norm initial, final = 1.10974 4.50915e-05 Force max component initial, final = 1.04472 3.13824e-05 Final line search alpha, max atom move = 1 3.13824e-05 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0284 | 1.0284 | 1.0284 | 0.0 | 86.45 Neigh | 0.044061 | 0.044061 | 0.044061 | 0.0 | 3.70 Comm | 0.029806 | 0.029806 | 0.029806 | 0.0 | 2.51 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 0.07 Other | | 0.0864 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27924 ave 27924 max 27924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27924 Ave neighs/atom = 240.724 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 : 252712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252712 -515.25315 -515.25315 -353.7772 207.26459 -51.416491 -1217.1797 -515.25315 0 252800 -515.25925 -515.25925 39.955504 -87.804563 51.204828 156.46625 -515.25925 0 252900 -515.2593 -515.2593 0.21583605 -1.707994 2.6027577 -0.24725552 -515.2593 0 253000 -515.2593 -515.2593 -0.89688112 -2.2907331 3.5483084 -3.9482187 -515.2593 0 253100 -515.2593 -515.2593 -0.4266367 1.2402382 0.20548525 -2.7256335 -515.2593 0 253200 -515.2593 -515.2593 -0.0029115804 -0.01812052 -0.056882201 0.06626798 -515.2593 0 253261 -515.2593 -515.2593 -0.13512696 -0.16211626 -0.08387041 -0.15939419 -515.2593 0 Loop time of 0.982958 on 1 procs for 549 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.253152708 -515.259300086 -515.259300086 Force two-norm initial, final = 1.02732 0.000204702 Force max component initial, final = 0.962302 0.000128093 Final line search alpha, max atom move = 1 0.000128093 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8352 | 0.8352 | 0.8352 | 0.0 | 84.97 Neigh | 0.051102 | 0.051102 | 0.051102 | 0.0 | 5.20 Comm | 0.025054 | 0.025054 | 0.025054 | 0.0 | 2.55 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.07 Other | | 0.0708 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27932 ave 27932 max 27932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27932 Ave neighs/atom = 240.793 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 : 253261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253261 -515.44247 -515.44247 -292.75756 185.24945 -0.027892188 -1063.4942 -515.44247 0 253300 -515.44656 -515.44656 17.41239 41.53494 86.639817 -75.937586 -515.44656 0 253400 -515.44689 -515.44689 9.1854243 14.910328 21.274145 -8.6281999 -515.44689 0 253500 -515.44689 -515.44689 3.095279 4.5339653 3.1379235 1.6139483 -515.44689 0 253600 -515.44689 -515.44689 0.027928194 -0.24526203 0.35462108 -0.025574469 -515.44689 0 253700 -515.44689 -515.44689 -0.0011095305 0.0054173882 0.0028252798 -0.01157126 -515.44689 0 253800 -515.44689 -515.44689 -1.6488332e-05 4.4808274e-06 6.0316862e-05 -0.00011426269 -515.44689 0 253802 -515.44689 -515.44689 -1.9127066e-06 -2.1607464e-06 -2.8606489e-06 -7.167247e-07 -515.44689 0 Loop time of 0.979853 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 = -515.442470117 -515.44689251 -515.44689251 Force two-norm initial, final = 0.89774 1.0631e-08 Force max component initial, final = 0.840477 2.26022e-09 Final line search alpha, max atom move = 1 2.26022e-09 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82567 | 0.82567 | 0.82567 | 0.0 | 84.26 Neigh | 0.056605 | 0.056605 | 0.056605 | 0.0 | 5.78 Comm | 0.025809 | 0.025809 | 0.025809 | 0.0 | 2.63 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.01 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.07 Other | | 0.07092 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27936 ave 27936 max 27936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27936 Ave neighs/atom = 240.828 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 : 253802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253802 -515.60391 -515.60391 -234.85891 108.0459 59.937671 -872.56032 -515.60391 0 253900 -515.60671 -515.60671 -20.60825 -51.917714 -19.009722 9.1026865 -515.60671 0 254000 -515.60673 -515.60673 3.2845335 0.64117684 7.4564108 1.7560128 -515.60673 0 254100 -515.60673 -515.60673 2.3841379 0.098797521 5.3445177 1.7090985 -515.60673 0 254200 -515.60673 -515.60673 0.93592815 0.75927147 0.65136739 1.3971456 -515.60673 0 254300 -515.60673 -515.60673 -0.020422578 0.039769636 -0.01220468 -0.088832692 -515.60673 0 254400 -515.60673 -515.60673 -2.4456791e-05 -2.769288e-05 2.0172075e-05 -6.5849569e-05 -515.60673 0 254500 -515.60673 -515.60673 -1.6704508e-05 -1.861911e-05 -6.5465158e-07 -3.0839763e-05 -515.60673 0 254521 -515.60673 -515.60673 -2.4996249e-07 -1.6348858e-06 8.2391703e-07 6.1081289e-08 -515.60673 0 Loop time of 1.24671 on 1 procs for 719 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.603909024 -515.606733569 -515.606733569 Force two-norm initial, final = 0.733256 1.86143e-09 Force max component initial, final = 0.689388 1.29124e-09 Final line search alpha, max atom move = 1 1.29124e-09 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0696 | 1.0696 | 1.0696 | 0.0 | 85.79 Neigh | 0.05513 | 0.05513 | 0.05513 | 0.0 | 4.42 Comm | 0.031237 | 0.031237 | 0.031237 | 0.0 | 2.51 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.07 Other | | 0.08972 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27966 ave 27966 max 27966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27966 Ave neighs/atom = 241.086 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 : 254521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254521 -515.72783 -515.72783 -181.43331 -12.555728 126.08062 -657.82482 -515.72783 0 254600 -515.72931 -515.72931 4.5539111 18.824029 -24.915783 19.753487 -515.72931 0 254700 -515.72936 -515.72936 0.093191941 0.7478135 -0.061229917 -0.40700776 -515.72936 0 254800 -515.72936 -515.72936 0.5137413 0.34376909 1.2524714 -0.055016606 -515.72936 0 254900 -515.72936 -515.72936 -0.18983802 -0.18475818 -0.19831135 -0.18644452 -515.72936 0 255000 -515.72936 -515.72936 3.4261252e-07 -1.8704347e-05 2.9899377e-05 -1.0167193e-05 -515.72936 0 255100 -515.72936 -515.72936 3.3112913e-08 7.9176367e-08 -3.125471e-08 5.1417084e-08 -515.72936 0 255106 -515.72936 -515.72936 1.7734329e-08 -8.0464066e-08 -4.0917752e-08 1.745848e-07 -515.72936 0 Loop time of 1.05347 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 = -515.727830321 -515.729361679 -515.729361679 Force two-norm initial, final = 0.556708 2.20364e-10 Force max component initial, final = 0.519627 1.37922e-10 Final line search alpha, max atom move = 1 1.37922e-10 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9003 | 0.9003 | 0.9003 | 0.0 | 85.46 Neigh | 0.048502 | 0.048502 | 0.048502 | 0.0 | 4.60 Comm | 0.026695 | 0.026695 | 0.026695 | 0.0 | 2.53 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.07 Other | | 0.07709 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27968 ave 27968 max 27968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27968 Ave neighs/atom = 241.103 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 : 255106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255106 -515.80833 -515.80833 -131.45488 -156.14871 195.13363 -433.34957 -515.80833 0 255200 -515.80896 -515.80896 -3.1875224 -2.4868771 0.068103789 -7.1437939 -515.80896 0 255300 -515.80897 -515.80897 0.6361813 0.69719793 0.49689101 0.71445496 -515.80897 0 255400 -515.80897 -515.80897 0.27349837 0.31885905 0.048303676 0.4533324 -515.80897 0 255500 -515.80897 -515.80897 -9.0454733e-05 -0.0031922094 -0.00057930112 0.0035001463 -515.80897 0 255600 -515.80897 -515.80897 -0.00023382954 -0.00027292455 -0.00037835385 -5.0210221e-05 -515.80897 0 255700 -515.80897 -515.80897 -4.2602222e-07 -1.204365e-06 8.6911221e-07 -9.4281389e-07 -515.80897 0 255719 -515.80897 -515.80897 -1.0892885e-06 -2.5390123e-06 -3.2116265e-06 2.4827732e-06 -515.80897 0 Loop time of 1.06466 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 = -515.808325771 -515.808967984 -515.808967984 Force two-norm initial, final = 0.410772 3.88406e-09 Force max component initial, final = 0.342262 2.53609e-09 Final line search alpha, max atom move = 1 2.53609e-09 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92161 | 0.92161 | 0.92161 | 0.0 | 86.56 Neigh | 0.037652 | 0.037652 | 0.037652 | 0.0 | 3.54 Comm | 0.026544 | 0.026544 | 0.026544 | 0.0 | 2.49 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.02 Modify | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.07 Other | | 0.0779 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27969 ave 27969 max 27969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27969 Ave neighs/atom = 241.112 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 : 255719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255719 -515.8437 -515.8437 -83.870674 -299.77705 261.35659 -213.19156 -515.8437 0 255800 -515.84387 -515.84387 -0.087552914 -0.79713745 -0.45283686 0.98731557 -515.84387 0 255900 -515.84387 -515.84387 0.34697788 0.59401753 0.64871784 -0.20180174 -515.84387 0 256000 -515.84387 -515.84387 0.31937186 0.1235044 0.0080763375 0.82653484 -515.84387 0 256100 -515.84387 -515.84387 -0.016347728 -0.032652032 0.028358345 -0.044749498 -515.84387 0 256200 -515.84387 -515.84387 0.10515998 0.079933345 0.11533433 0.12021225 -515.84387 0 256206 -515.84387 -515.84387 0.0925668 0.08208589 0.10660564 0.089008868 -515.84387 0 Loop time of 0.883678 on 1 procs for 487 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.843695284 -515.843868087 -515.843868087 Force two-norm initial, final = 0.360283 0.000130592 Force max component initial, final = 0.236744 8.41739e-05 Final line search alpha, max atom move = 1 8.41739e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76154 | 0.76154 | 0.76154 | 0.0 | 86.18 Neigh | 0.03467 | 0.03467 | 0.03467 | 0.0 | 3.92 Comm | 0.021912 | 0.021912 | 0.021912 | 0.0 | 2.48 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.07 Other | | 0.06484 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27945 ave 27945 max 27945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27945 Ave neighs/atom = 240.905 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256206 -515.83632 -515.83632 -39.682006 -424.33272 315.70221 -10.415515 -515.83632 0 256300 -515.83639 -515.83639 -0.086385163 -0.22004301 -0.17239623 0.13328375 -515.83639 0 256400 -515.83639 -515.83639 0.11448287 0.064393617 0.10102274 0.17803226 -515.83639 0 256500 -515.83639 -515.83639 -0.0007574353 -0.00021393813 -0.0010512047 -0.0010071631 -515.83639 0 256526 -515.83639 -515.83639 0.00017494268 0.0010973721 -0.0013871195 0.00081457541 -515.83639 0 Loop time of 0.539484 on 1 procs for 320 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.836323804 -515.836389434 -515.836389434 Force two-norm initial, final = 0.41806 1.7169e-06 Force max component initial, final = 0.335093 1.09519e-06 Final line search alpha, max atom move = 1 1.09519e-06 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48254 | 0.48254 | 0.48254 | 0.0 | 89.44 Neigh | 0.0024912 | 0.0024912 | 0.0024912 | 0.0 | 0.46 Comm | 0.012664 | 0.012664 | 0.012664 | 0.0 | 2.35 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.07 Other | | 0.04136 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27939 ave 27939 max 27939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27939 Ave neighs/atom = 240.853 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 : 256526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256526 -515.79207 -515.79207 1.8895844 -512.53409 352.47873 165.72411 -515.79207 0 256600 -515.79229 -515.79229 1.1629794 1.285791 1.7518811 0.45126611 -515.79229 0 256700 -515.79229 -515.79229 0.44385702 0.28829499 1.159662 -0.11638591 -515.79229 0 256800 -515.79229 -515.79229 0.00079199281 0.0034694113 2.9207754e-05 -0.0011226407 -515.79229 0 256862 -515.79229 -515.79229 -0.00055355079 -0.0001102333 -0.0015558005 5.3814151e-06 -515.79229 0 Loop time of 0.56259 on 1 procs for 336 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.792074701 -515.792286212 -515.792286212 Force two-norm initial, final = 0.511502 1.2437e-06 Force max component initial, final = 0.404736 1.22836e-06 Final line search alpha, max atom move = 1 1.22836e-06 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49851 | 0.49851 | 0.49851 | 0.0 | 88.61 Neigh | 0.0083942 | 0.0083942 | 0.0083942 | 0.0 | 1.49 Comm | 0.013448 | 0.013448 | 0.013448 | 0.0 | 2.39 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.08 Other | | 0.04174 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27883 ave 27883 max 27883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27883 Ave neighs/atom = 240.371 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 : 256862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256862 -515.71672 -515.71672 104.65215 34.552684 -102.47601 381.87977 -515.71672 0 256900 -515.71723 -515.71723 -1.4683509 1.1110005 -2.5837919 -2.9322615 -515.71723 0 257000 -515.71724 -515.71724 3.1889784 1.8734337 4.9341418 2.7593598 -515.71724 0 257100 -515.71724 -515.71724 0.39706043 0.30514994 0.57634568 0.30968566 -515.71724 0 257200 -515.71724 -515.71724 0.088307493 -0.032539977 0.24581921 0.051643249 -515.71724 0 257300 -515.71724 -515.71724 -0.00080852843 0.0025847542 0.0011661202 -0.0061764597 -515.71724 0 257400 -515.71724 -515.71724 -6.1678658e-05 -5.1676372e-05 -6.3739175e-05 -6.9620427e-05 -515.71724 0 257492 -515.71724 -515.71724 9.1677652e-07 9.0166416e-07 9.9387334e-07 8.5479208e-07 -515.71724 0 Loop time of 1.09067 on 1 procs for 630 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.716724818 -515.717242793 -515.717242793 Force two-norm initial, final = 0.330171 1.25937e-09 Force max component initial, final = 0.301564 7.84952e-10 Final line search alpha, max atom move = 1 7.84952e-10 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96153 | 0.96153 | 0.96153 | 0.0 | 88.16 Neigh | 0.020625 | 0.020625 | 0.020625 | 0.0 | 1.89 Comm | 0.026356 | 0.026356 | 0.026356 | 0.0 | 2.42 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.0007515 | 0.0007515 | 0.0007515 | 0.0 | 0.07 Other | | 0.08126 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27899 ave 27899 max 27899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27899 Ave neighs/atom = 240.509 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 : 257492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257492 -515.63055 -515.63055 50.641829 -535.22753 316.7255 370.42752 -515.63055 0 257500 -515.63107 -515.63107 -262.86483 -322.73213 -221.9075 -243.95485 -515.63107 0 257600 -515.63121 -515.63121 0.19939689 0.47016963 -1.631527 1.759548 -515.63121 0 257700 -515.63122 -515.63122 -1.1388599 -2.0933727 -2.6297866 1.3065796 -515.63122 0 257800 -515.63122 -515.63122 0.058275878 -0.036164123 0.30702736 -0.096035605 -515.63122 0 257900 -515.63122 -515.63122 0.009485243 0.006206061 0.012362079 0.0098875891 -515.63122 0 258000 -515.63122 -515.63122 2.6456169e-06 1.4242999e-05 -1.3935857e-06 -4.9125622e-06 -515.63122 0 258099 -515.63122 -515.63122 -1.6338209e-09 8.5267595e-10 3.0455304e-09 -8.799669e-09 -515.63122 0 Loop time of 0.994772 on 1 procs for 607 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.630551819 -515.631216162 -515.631216162 Force two-norm initial, final = 0.583006 1.97891e-11 Force max component initial, final = 0.422692 6.94882e-12 Final line search alpha, max atom move = 1 6.94882e-12 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88001 | 0.88001 | 0.88001 | 0.0 | 88.46 Neigh | 0.017458 | 0.017458 | 0.017458 | 0.0 | 1.75 Comm | 0.023925 | 0.023925 | 0.023925 | 0.0 | 2.41 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.07 Other | | 0.0725 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27911 ave 27911 max 27911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27911 Ave neighs/atom = 240.612 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 : 258099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258099 -515.52787 -515.52787 94.116162 -514.57487 316.34573 480.57762 -515.52787 0 258100 -515.52798 -515.52798 -132.03968 -140.53504 -65.941202 -189.6428 -515.52798 0 258200 -515.52887 -515.52887 4.6536612 -7.7473056 12.345153 9.3631357 -515.52887 0 258300 -515.52887 -515.52887 -0.56912988 -1.0420903 -0.85570007 0.19040075 -515.52887 0 258400 -515.52887 -515.52887 -0.05135912 0.049986404 -0.040634092 -0.16342967 -515.52887 0 258500 -515.52887 -515.52887 -0.0035132544 -0.0034861227 -0.003648459 -0.0034051814 -515.52887 0 258585 -515.52887 -515.52887 8.6731817e-07 2.603901e-06 -1.2665055e-07 1.2470411e-07 -515.52887 0 Loop time of 0.85339 on 1 procs for 486 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.527866783 -515.528873261 -515.528873261 Force two-norm initial, final = 0.62566 2.33618e-09 Force max component initial, final = 0.406403 2.05721e-09 Final line search alpha, max atom move = 1 2.05721e-09 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73526 | 0.73526 | 0.73526 | 0.0 | 86.16 Neigh | 0.034224 | 0.034224 | 0.034224 | 0.0 | 4.01 Comm | 0.021324 | 0.021324 | 0.021324 | 0.0 | 2.50 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.07 Other | | 0.06187 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27895 ave 27895 max 27895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27895 Ave neighs/atom = 240.474 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 : 258585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258585 -515.4196 -515.4196 139.15808 -441.02585 297.99592 560.50417 -515.4196 0 258600 -515.42066 -515.42066 13.69093 19.814293 28.298948 -7.04045 -515.42066 0 258700 -515.42085 -515.42085 -2.5787341 -2.4533585 11.557834 -16.840678 -515.42085 0 258800 -515.42086 -515.42086 5.0166336 8.3968185 4.7762275 1.8768548 -515.42086 0 258900 -515.42086 -515.42086 -0.50178805 2.415777 -3.7836656 -0.13747548 -515.42086 0 259000 -515.42086 -515.42086 1.0976377 1.5334858 0.77493176 0.98449555 -515.42086 0 259100 -515.42086 -515.42086 0.070564878 -0.0087635856 0.14670593 0.073752286 -515.42086 0 259131 -515.42086 -515.42086 -0.029197047 0.020070664 -0.017150633 -0.090511173 -515.42086 0 Loop time of 0.986775 on 1 procs for 546 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.419595554 -515.420859622 -515.420859622 Force two-norm initial, final = 0.629883 7.58367e-05 Force max component initial, final = 0.442717 7.14844e-05 Final line search alpha, max atom move = 1 7.14844e-05 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82806 | 0.82806 | 0.82806 | 0.0 | 83.92 Neigh | 0.063523 | 0.063523 | 0.063523 | 0.0 | 6.44 Comm | 0.025237 | 0.025237 | 0.025237 | 0.0 | 2.56 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.07 Other | | 0.06916 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27919 ave 27919 max 27919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27919 Ave neighs/atom = 240.681 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 : 259131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259131 -515.31585 -515.31585 179.16069 -329.3299 263.90811 602.90385 -515.31585 0 259200 -515.31718 -515.31718 -1.9504444 -3.762951 1.2861565 -3.3745385 -515.31718 0 259300 -515.31721 -515.31721 3.323253 0.46400671 4.7222407 4.7835116 -515.31721 0 259400 -515.31721 -515.31721 1.3897714 4.6931287 -0.22703606 -0.29677845 -515.31721 0 259500 -515.31721 -515.31721 0.049476097 -0.15320719 0.95560405 -0.65396856 -515.31721 0 259600 -515.31721 -515.31721 -0.32657026 -0.21914621 -0.63167615 -0.12888843 -515.31721 0 259700 -515.31721 -515.31721 -0.0094905173 -0.0015146309 0.004406323 -0.031363244 -515.31721 0 259800 -515.31721 -515.31721 -0.0019375375 -0.003140515 -0.0047262158 0.0020541183 -515.31721 0 259900 -515.31721 -515.31721 -1.8706189e-05 -0.00047806497 0.00032093091 0.00010101549 -515.31721 0 259901 -515.31721 -515.31721 1.2486838e-06 2.1652006e-06 4.770003e-07 1.1038507e-06 -515.31721 0 Loop time of 1.31748 on 1 procs for 770 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.315846373 -515.317209959 -515.317209959 Force two-norm initial, final = 0.601987 3.29917e-08 Force max component initial, final = 0.476268 6.74108e-09 Final line search alpha, max atom move = 1 6.74108e-09 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1552 | 1.1552 | 1.1552 | 0.0 | 87.68 Neigh | 0.0333 | 0.0333 | 0.0333 | 0.0 | 2.53 Comm | 0.0321 | 0.0321 | 0.0321 | 0.0 | 2.44 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.00090909 | 0.00090909 | 0.00090909 | 0.0 | 0.07 Other | | 0.09577 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27943 ave 27943 max 27943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27943 Ave neighs/atom = 240.888 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 : 259901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259901 -515.22509 -515.22509 202.72301 -206.74592 217.46519 597.44975 -515.22509 0 260000 -515.22634 -515.22634 76.490542 98.477172 18.976454 112.018 -515.22634 0 260100 -515.22635 -515.22635 0.99546648 0.52919697 2.8690074 -0.41180495 -515.22635 0 260200 -515.22635 -515.22635 1.6714749 1.2925871 2.2872489 1.4345887 -515.22635 0 260300 -515.22635 -515.22635 0.0016160012 -0.028354567 0.034930708 -0.0017281374 -515.22635 0 260400 -515.22635 -515.22635 0.0003332508 0.0013382605 0.0012528034 -0.0015913115 -515.22635 0 260500 -515.22635 -515.22635 0.00015348363 0.00020866886 8.399697e-05 0.00016778505 -515.22635 0 260600 -515.22635 -515.22635 3.9925269e-07 5.1538364e-07 4.672197e-06 -3.9898226e-06 -515.22635 0 260620 -515.22635 -515.22635 -8.4024707e-07 -6.0161883e-07 -1.919133e-06 1.0572618e-11 -515.22635 0 Loop time of 1.23579 on 1 procs for 719 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.225093832 -515.226349086 -515.226349086 Force two-norm initial, final = 0.547569 1.64594e-09 Force max component initial, final = 0.472038 1.51651e-09 Final line search alpha, max atom move = 1 1.51651e-09 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0776 | 1.0776 | 1.0776 | 0.0 | 87.20 Neigh | 0.038637 | 0.038637 | 0.038637 | 0.0 | 3.13 Comm | 0.029868 | 0.029868 | 0.029868 | 0.0 | 2.42 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 0.07 Other | | 0.08872 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27947 ave 27947 max 27947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27947 Ave neighs/atom = 240.922 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 : 260620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260620 -515.15362 -515.15362 198.30162 -108.38827 162.37091 540.92222 -515.15362 0 260700 -515.15456 -515.15456 1.5219776 -23.214176 -4.2562899 32.036399 -515.15456 0 260800 -515.15457 -515.15457 5.3956434 5.5259598 1.6382101 9.0227603 -515.15457 0 260900 -515.15457 -515.15457 0.003424142 0.036357597 -0.066820064 0.040734893 -515.15457 0 261000 -515.15457 -515.15457 0.00012805146 0.0034648095 -0.0012386078 -0.0018420474 -515.15457 0 261100 -515.15457 -515.15457 -1.0265661e-08 -3.0686632e-08 -1.6986876e-08 1.6876526e-08 -515.15457 0 261178 -515.15457 -515.15457 -2.538901e-09 -2.5953696e-09 -6.1487578e-09 1.1274242e-09 -515.15457 0 Loop time of 0.980043 on 1 procs for 558 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.153623136 -515.154574077 -515.154574077 Force two-norm initial, final = 0.469851 5.94218e-12 Force max component initial, final = 0.427456 4.85982e-12 Final line search alpha, max atom move = 1 4.85982e-12 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84943 | 0.84943 | 0.84943 | 0.0 | 86.67 Neigh | 0.03555 | 0.03555 | 0.03555 | 0.0 | 3.63 Comm | 0.023879 | 0.023879 | 0.023879 | 0.0 | 2.44 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.07 Other | | 0.07036 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27931 ave 27931 max 27931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27931 Ave neighs/atom = 240.784 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 : 261178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261178 -515.10545 -515.10545 167.40387 -41.752012 103.11617 440.84744 -515.10545 0 261200 -515.10592 -515.10592 71.822322 52.674475 48.863914 113.92858 -515.10592 0 261300 -515.106 -515.106 0.95519446 1.7393227 0.97183446 0.15442624 -515.106 0 261400 -515.106 -515.106 0.54154407 0.17169843 0.92783574 0.52509805 -515.106 0 261500 -515.106 -515.106 0.1150328 0.41319456 -0.3735274 0.30543125 -515.106 0 261600 -515.106 -515.106 0.018406674 0.074601932 -0.035774534 0.016392624 -515.106 0 261700 -515.106 -515.106 -5.4266269e-05 2.6933982e-05 -0.00067836326 0.00048863047 -515.106 0 261800 -515.106 -515.106 3.2938e-07 -7.5960186e-06 -3.200609e-06 1.1784768e-05 -515.106 0 261865 -515.106 -515.106 3.2544777e-09 4.7639448e-08 1.2822166e-08 -5.0698181e-08 -515.106 0 Loop time of 1.18967 on 1 procs for 687 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.105450243 -515.106004043 -515.106004043 Force two-norm initial, final = 0.369113 6.47885e-11 Force max component initial, final = 0.348438 4.00701e-11 Final line search alpha, max atom move = 1 4.00701e-11 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0392 | 1.0392 | 1.0392 | 0.0 | 87.35 Neigh | 0.034004 | 0.034004 | 0.034004 | 0.0 | 2.86 Comm | 0.028927 | 0.028927 | 0.028927 | 0.0 | 2.43 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00086474 | 0.00086474 | 0.00086474 | 0.0 | 0.07 Other | | 0.08649 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27937 ave 27937 max 27937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27937 Ave neighs/atom = 240.836 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 : 261865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261865 -515.08249 -515.08249 115.38985 -3.7460113 42.739687 307.17587 -515.08249 0 261900 -515.08268 -515.08268 10.530753 2.3436743 19.094633 10.153952 -515.08268 0 262000 -515.0827 -515.0827 -2.4189215 -2.4880176 -2.9830593 -1.7856875 -515.0827 0 262100 -515.0827 -515.0827 -1.5428663 -2.218373 -0.61008595 -1.80014 -515.0827 0 262200 -515.0827 -515.0827 -0.68250475 -0.6552315 -0.78868727 -0.60359548 -515.0827 0 262300 -515.0827 -515.0827 0.0022640897 -0.00016318238 -0.0069860368 0.013941488 -515.0827 0 262362 -515.0827 -515.0827 0.0016708028 0.01370869 0.00072895694 -0.0094252387 -515.0827 0 Loop time of 0.841473 on 1 procs for 497 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.082492014 -515.0826998 -515.0826998 Force two-norm initial, final = 0.249084 1.34583e-05 Force max component initial, final = 0.242823 1.08379e-05 Final line search alpha, max atom move = 1 1.08379e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74026 | 0.74026 | 0.74026 | 0.0 | 87.97 Neigh | 0.019979 | 0.019979 | 0.019979 | 0.0 | 2.37 Comm | 0.020162 | 0.020162 | 0.020162 | 0.0 | 2.40 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.07 Other | | 0.06039 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27929 ave 27929 max 27929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27929 Ave neighs/atom = 240.767 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 : 262362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262362 -515.08515 -515.08515 47.820766 11.639217 -17.465144 149.28822 -515.08515 0 262400 -515.08518 -515.08518 3.009203 1.1033523 5.3315781 2.5926786 -515.08518 0 262500 -515.08518 -515.08518 -0.98177131 -0.92578295 -2.1542639 0.1347329 -515.08518 0 262600 -515.08518 -515.08518 0.13548965 1.5431165 -0.32846869 -0.80817885 -515.08518 0 262700 -515.08518 -515.08518 0.073639787 -0.81846666 0.68093833 0.35844769 -515.08518 0 262800 -515.08518 -515.08518 0.00033437833 0.0070875906 -0.0036411028 -0.0024433528 -515.08518 0 262885 -515.08518 -515.08518 -1.053359e-05 -1.0068723e-05 -2.97548e-05 8.2227529e-06 -515.08518 0 Loop time of 0.888157 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 = -515.085146678 -515.085184861 -515.085184861 Force two-norm initial, final = 0.12107 1.35096e-07 Force max component initial, final = 0.118025 2.69079e-08 Final line search alpha, max atom move = 1 2.69079e-08 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79196 | 0.79196 | 0.79196 | 0.0 | 89.17 Neigh | 0.0089078 | 0.0089078 | 0.0089078 | 0.0 | 1.00 Comm | 0.020724 | 0.020724 | 0.020724 | 0.0 | 2.33 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.07 Other | | 0.06582 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27923 ave 27923 max 27923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27923 Ave neighs/atom = 240.716 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 : 262885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262885 -515.1128 -515.1128 -19.885938 31.823328 -74.95646 -16.524683 -515.1128 0 262900 -515.1129 -515.1129 2.7959053 7.7769684 2.8608627 -2.2501152 -515.1129 0 263000 -515.11291 -515.11291 -0.064605302 -0.89689333 0.58393259 0.11914483 -515.11291 0 263100 -515.11291 -515.11291 -0.11757275 0.30972029 0.44364602 -1.1060846 -515.11291 0 263200 -515.11291 -515.11291 -0.23129577 -0.058352814 -0.44078839 -0.19474609 -515.11291 0 263280 -515.11291 -515.11291 0.011322484 -0.0012008499 -0.00057259751 0.035740898 -515.11291 0 Loop time of 0.666829 on 1 procs for 395 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.112800047 -515.112907148 -515.112907148 Force two-norm initial, final = 0.0861534 5.92575e-05 Force max component initial, final = 0.0592615 2.82567e-05 Final line search alpha, max atom move = 1 2.82567e-05 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59237 | 0.59237 | 0.59237 | 0.0 | 88.83 Neigh | 0.0090916 | 0.0090916 | 0.0090916 | 0.0 | 1.36 Comm | 0.015648 | 0.015648 | 0.015648 | 0.0 | 2.35 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00047445 | 0.00047445 | 0.00047445 | 0.0 | 0.07 Other | | 0.04912 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27939 ave 27939 max 27939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27939 Ave neighs/atom = 240.853 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 : 263280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263280 -515.16379 -515.16379 -77.488337 69.725629 -129.60563 -172.585 -515.16379 0 263300 -515.16414 -515.16414 17.679844 37.066207 11.649566 4.3237608 -515.16414 0 263400 -515.16416 -515.16416 0.050876743 0.051159603 -0.19649851 0.29796914 -515.16416 0 263500 -515.16416 -515.16416 -0.02179941 0.0035370797 0.035086285 -0.10402159 -515.16416 0 263600 -515.16416 -515.16416 0.00069022294 -0.00021348024 0.0019933864 0.00029076267 -515.16416 0 263633 -515.16416 -515.16416 2.5626833e-06 -4.3259105e-05 -8.3967708e-05 0.00013491486 -515.16416 0 Loop time of 0.624988 on 1 procs for 353 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.163787574 -515.16416244 -515.16416244 Force two-norm initial, final = 0.202373 1.57089e-07 Force max component initial, final = 0.136443 1.06661e-07 Final line search alpha, max atom move = 1 1.06661e-07 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54324 | 0.54324 | 0.54324 | 0.0 | 86.92 Neigh | 0.020946 | 0.020946 | 0.020946 | 0.0 | 3.35 Comm | 0.015202 | 0.015202 | 0.015202 | 0.0 | 2.43 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.07 Other | | 0.04509 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27960 ave 27960 max 27960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27960 Ave neighs/atom = 241.034 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 : 263633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263633 -515.235 -515.235 -114.75556 137.86658 -180.38368 -301.74957 -515.235 0 263700 -515.2357 -515.2357 9.6625591 7.3021164 18.795924 2.889637 -515.2357 0 263800 -515.23572 -515.23572 -1.1462149 1.8493216 -3.2275096 -2.0604568 -515.23572 0 263900 -515.23572 -515.23572 0.93159682 -0.025946261 0.43623973 2.384497 -515.23572 0 264000 -515.23572 -515.23572 0.27742671 1.6600005 0.42760866 -1.255329 -515.23572 0 264100 -515.23572 -515.23572 -0.02470824 -0.033609422 -0.0088460751 -0.031669223 -515.23572 0 264160 -515.23572 -515.23572 1.1337332e-05 4.636925e-05 6.8924599e-05 -8.1281854e-05 -515.23572 0 Loop time of 0.929775 on 1 procs for 527 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.235002389 -515.235720367 -515.235720367 Force two-norm initial, final = 0.32314 4.14896e-07 Force max component initial, final = 0.238538 9.59372e-08 Final line search alpha, max atom move = 1 9.59372e-08 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78892 | 0.78892 | 0.78892 | 0.0 | 84.85 Neigh | 0.05314 | 0.05314 | 0.05314 | 0.0 | 5.72 Comm | 0.023349 | 0.023349 | 0.023349 | 0.0 | 2.51 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.06 Other | | 0.06366 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27973 ave 27973 max 27973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27973 Ave neighs/atom = 241.147 Neighbor list builds = 77 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 264160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264160 -515.32165 -515.32165 -128.59434 234.95462 -225.54884 -395.1888 -515.32165 0 264200 -515.32258 -515.32258 -4.4868117 43.750029 18.363688 -75.574152 -515.32258 0 264300 -515.32265 -515.32265 3.0743449 4.9311973 1.9385521 2.3532853 -515.32265 0 264400 -515.32265 -515.32265 -0.47877761 -0.27262141 -0.041865077 -1.1218463 -515.32265 0 264500 -515.32265 -515.32265 -0.035141273 0.049507148 -0.036979262 -0.11795171 -515.32265 0 264600 -515.32265 -515.32265 0.011252812 0.0096602253 0.0094650236 0.014633188 -515.32265 0 264625 -515.32265 -515.32265 -0.014852852 -0.0049042074 -0.033613588 -0.0060407599 -515.32265 0 Loop time of 0.809096 on 1 procs for 465 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 = -515.321649704 -515.322648932 -515.322648932 Force two-norm initial, final = 0.429 3.07651e-05 Force max component initial, final = 0.312362 2.65667e-05 Final line search alpha, max atom move = 1 2.65667e-05 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69965 | 0.69965 | 0.69965 | 0.0 | 86.47 Neigh | 0.032236 | 0.032236 | 0.032236 | 0.0 | 3.98 Comm | 0.019738 | 0.019738 | 0.019738 | 0.0 | 2.44 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.06 Other | | 0.05683 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27973 ave 27973 max 27973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27973 Ave neighs/atom = 241.147 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 : 264625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264625 -515.41701 -515.41701 -126.51534 333.61739 -263.07699 -450.08641 -515.41701 0 264700 -515.41813 -515.41813 -44.404969 -65.086006 9.5795326 -77.708434 -515.41813 0 264800 -515.41814 -515.41814 1.8013538 3.0284058 3.128586 -0.75293037 -515.41814 0 264900 -515.41814 -515.41814 0.31050458 -0.80318274 -0.48568082 2.2203773 -515.41814 0 265000 -515.41814 -515.41814 0.24204531 -0.33994956 1.1252518 -0.059166312 -515.41814 0 265100 -515.41814 -515.41814 -0.00088444171 0.00455391 -0.0038801204 -0.0033271147 -515.41814 0 265200 -515.41814 -515.41814 -9.0560887e-06 -0.00024936601 0.00021192545 1.0272293e-05 -515.41814 0 265262 -515.41814 -515.41814 -1.3546634e-07 2.1864282e-07 8.1304889e-07 -1.4380907e-06 -515.41814 0 Loop time of 1.10812 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 = -515.417009022 -515.418138238 -515.418138238 Force two-norm initial, final = 0.511048 1.4957e-09 Force max component initial, final = 0.355702 1.13658e-09 Final line search alpha, max atom move = 1 1.13658e-09 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96299 | 0.96299 | 0.96299 | 0.0 | 86.90 Neigh | 0.039375 | 0.039375 | 0.039375 | 0.0 | 3.55 Comm | 0.026767 | 0.026767 | 0.026767 | 0.0 | 2.42 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.06 Other | | 0.07811 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27985 ave 27985 max 27985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27985 Ave neighs/atom = 241.25 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 : 265262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265262 -515.51252 -515.51252 -110.28036 416.93462 -289.19906 -458.57663 -515.51252 0 265300 -515.51351 -515.51351 15.589485 -11.840699 14.057335 44.551819 -515.51351 0 265400 -515.51358 -515.51358 0.69968613 1.2572944 -0.065584547 0.9073485 -515.51358 0 265500 -515.51358 -515.51358 -0.00047688895 0.26748761 -0.18631774 -0.082600537 -515.51358 0 265600 -515.51358 -515.51358 0.00023654157 0.0002205071 0.0001627276 0.00032639002 -515.51358 0 265700 -515.51358 -515.51358 1.7889954e-08 1.1993018e-08 2.5899863e-08 1.577698e-08 -515.51358 0 265705 -515.51358 -515.51358 8.8492947e-09 -8.0325155e-10 4.5243242e-08 -1.7892106e-08 -515.51358 0 Loop time of 0.780383 on 1 procs for 443 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.512518887 -515.513578345 -515.513578345 Force two-norm initial, final = 0.558359 5.25505e-11 Force max component initial, final = 0.362361 3.57507e-11 Final line search alpha, max atom move = 1 3.57507e-11 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67479 | 0.67479 | 0.67479 | 0.0 | 86.47 Neigh | 0.031138 | 0.031138 | 0.031138 | 0.0 | 3.99 Comm | 0.018944 | 0.018944 | 0.018944 | 0.0 | 2.43 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.01 Modify | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.07 Other | | 0.05488 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27985 ave 27985 max 27985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27985 Ave neighs/atom = 241.25 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 : 265705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265705 -515.59831 -515.59831 -82.323161 470.13779 -300.50344 -416.60384 -515.59831 0 265800 -515.59911 -515.59911 0.83551871 10.159037 -6.9281799 -0.72430097 -515.59911 0 265900 -515.59912 -515.59912 -1.1592715 -2.8746347 -1.633004 1.0298243 -515.59912 0 266000 -515.59912 -515.59912 -0.52477479 -0.45064418 -0.022546883 -1.1011333 -515.59912 0 266100 -515.59912 -515.59912 -0.11118897 -0.18814067 0.13065394 -0.27608016 -515.59912 0 266200 -515.59912 -515.59912 -0.024447605 -0.02360358 -0.064579464 0.01484023 -515.59912 0 266300 -515.59912 -515.59912 0.0068708391 0.0076905984 0.0033220737 0.0095998454 -515.59912 0 266400 -515.59912 -515.59912 -0.0037619547 -0.00376588 -0.0036993682 -0.0038206158 -515.59912 0 266405 -515.59912 -515.59912 3.6531851e-05 -1.112994e-05 0.00022460582 -0.00010388033 -515.59912 0 Loop time of 1.23006 on 1 procs for 700 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.598306433 -515.599116436 -515.599116436 Force two-norm initial, final = 0.562911 6.23948e-07 Force max component initial, final = 0.37145 1.77468e-07 Final line search alpha, max atom move = 1 1.77468e-07 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0716 | 1.0716 | 1.0716 | 0.0 | 87.11 Neigh | 0.040915 | 0.040915 | 0.040915 | 0.0 | 3.33 Comm | 0.029353 | 0.029353 | 0.029353 | 0.0 | 2.39 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.06 Other | | 0.08728 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28001 ave 28001 max 28001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28001 Ave neighs/atom = 241.388 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 : 266405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266405 -515.6641 -515.6641 -46.782813 480.32923 -294.60529 -326.07237 -515.6641 0 266500 -515.66457 -515.66457 0.12358342 -1.4698077 8.1193008 -6.2787428 -515.66457 0 266600 -515.66457 -515.66457 0.0082891929 -0.0069316006 0.021821406 0.0099777737 -515.66457 0 266700 -515.66457 -515.66457 -9.339148e-05 0.00047405477 0.00091744659 -0.0016716758 -515.66457 0 266800 -515.66457 -515.66457 0.00017446344 0.00018049862 0.00017459989 0.00016829179 -515.66457 0 266801 -515.66457 -515.66457 -3.2657077e-07 2.0978464e-06 5.4452992e-06 -8.5228579e-06 -515.66457 0 Loop time of 0.701701 on 1 procs for 396 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.664098593 -515.664568376 -515.664568376 Force two-norm initial, final = 0.521358 4.01493e-08 Force max component initial, final = 0.379465 9.66341e-09 Final line search alpha, max atom move = 1 9.66341e-09 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60497 | 0.60497 | 0.60497 | 0.0 | 86.21 Neigh | 0.029979 | 0.029979 | 0.029979 | 0.0 | 4.27 Comm | 0.016985 | 0.016985 | 0.016985 | 0.0 | 2.42 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.07 Other | | 0.04919 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27974 ave 27974 max 27974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27974 Ave neighs/atom = 241.155 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 : 266801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266801 -515.70037 -515.70037 -8.0675813 440.55279 -270.86848 -193.88706 -515.70037 0 266900 -515.70054 -515.70054 -3.5109966 -3.3932651 -8.2756993 1.1359748 -515.70054 0 267000 -515.70054 -515.70054 -0.1240724 0.0030715697 -0.42892734 0.053638554 -515.70054 0 267100 -515.70054 -515.70054 0.0018459608 -0.0079447043 0.021742975 -0.0082603884 -515.70054 0 267200 -515.70054 -515.70054 -0.00026296781 -0.00027471306 -0.0002609046 -0.00025328577 -515.70054 0 267300 -515.70054 -515.70054 1.568856e-08 -8.9610383e-08 8.5096217e-08 5.1579845e-08 -515.70054 0 267310 -515.70054 -515.70054 5.515323e-09 4.8098187e-09 7.729149e-09 4.0070014e-09 -515.70054 0 Loop time of 0.917178 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 = -515.700374472 -515.700544591 -515.700544591 Force two-norm initial, final = 0.438342 1.26296e-11 Force max component initial, final = 0.34802 6.10653e-12 Final line search alpha, max atom move = 1 6.10653e-12 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79316 | 0.79316 | 0.79316 | 0.0 | 86.48 Neigh | 0.035158 | 0.035158 | 0.035158 | 0.0 | 3.83 Comm | 0.022412 | 0.022412 | 0.022412 | 0.0 | 2.44 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.07 Other | | 0.06572 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27978 ave 27978 max 27978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27978 Ave neighs/atom = 241.19 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267310 -515.69956 -515.69956 30.363874 352.23308 -230.81713 -30.32432 -515.69956 0 267400 -515.69961 -515.69961 1.7827093 1.2432391 2.2817367 1.8231519 -515.69961 0 267500 -515.69961 -515.69961 0.27884664 0.31642306 -0.10301602 0.62313287 -515.69961 0 267600 -515.69961 -515.69961 0.053484259 -0.042361677 0.68085334 -0.47803888 -515.69961 0 267700 -515.69961 -515.69961 0.0044216909 -0.34634445 0.15064467 0.20896485 -515.69961 0 267800 -515.69961 -515.69961 -0.0028169433 -0.0071704612 -0.0018878098 0.00060744107 -515.69961 0 267900 -515.69961 -515.69961 8.5558519e-06 -8.5054533e-05 0.00010219148 8.5306054e-06 -515.69961 0 268000 -515.69961 -515.69961 3.1377242e-05 -5.8986681e-06 7.3750372e-05 2.6280023e-05 -515.69961 0 268039 -515.69961 -515.69961 2.4858141e-05 0.00023450136 -0.00018125457 2.1327631e-05 -515.69961 0 Loop time of 1.2406 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 = -515.699557619 -515.699606654 -515.699606654 Force two-norm initial, final = 0.334185 2.35415e-07 Force max component initial, final = 0.278245 1.85216e-07 Final line search alpha, max atom move = 1 1.85216e-07 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1196 | 1.1196 | 1.1196 | 0.0 | 90.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028325 | 0.028325 | 0.028325 | 0.0 | 2.28 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.01 Modify | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 0.07 Other | | 0.09164 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27953 ave 27953 max 27953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27953 Ave neighs/atom = 240.974 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 : 268039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268039 -515.65707 -515.65707 64.817567 223.30102 -180.81415 151.96583 -515.65707 0 268100 -515.65728 -515.65728 -2.8532131 -2.6802004 -2.2103618 -3.6690773 -515.65728 0 268200 -515.65729 -515.65729 0.56757392 -6.1722419 1.790097 6.0848666 -515.65729 0 268300 -515.65729 -515.65729 0.029730433 -0.098404937 0.49844251 -0.31084627 -515.65729 0 268400 -515.65729 -515.65729 -0.0027359905 0.022796912 0.020933177 -0.05193806 -515.65729 0 268432 -515.65729 -515.65729 -0.0031247699 -0.0034926183 -0.002999385 -0.0028823065 -515.65729 0 Loop time of 0.671721 on 1 procs for 393 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.657071278 -515.65728692 -515.65728692 Force two-norm initial, final = 0.266858 5.81455e-06 Force max component initial, final = 0.176398 2.75894e-06 Final line search alpha, max atom move = 1 2.75894e-06 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59133 | 0.59133 | 0.59133 | 0.0 | 88.03 Neigh | 0.015338 | 0.015338 | 0.015338 | 0.0 | 2.28 Comm | 0.016443 | 0.016443 | 0.016443 | 0.0 | 2.45 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.07 Other | | 0.04803 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27943 ave 27943 max 27943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27943 Ave neighs/atom = 240.888 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 : 268432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268432 -515.57211 -515.57211 94.61252 70.344674 -127.87335 341.36623 -515.57211 0 268500 -515.57283 -515.57283 -1.1946215 7.6510383 -16.907237 5.6723343 -515.57283 0 268600 -515.57283 -515.57283 0.68205452 1.5605972 0.42995494 0.055611454 -515.57283 0 268700 -515.57283 -515.57283 0.2336264 0.060610939 0.49325753 0.14701073 -515.57283 0 268767 -515.57283 -515.57283 -0.066613784 0.070896018 -0.10403925 -0.16669812 -515.57283 0 Loop time of 0.618909 on 1 procs for 335 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.572107642 -515.572831589 -515.572831589 Force two-norm initial, final = 0.320789 0.000200694 Force max component initial, final = 0.269679 0.000131685 Final line search alpha, max atom move = 1 0.000131685 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53172 | 0.53172 | 0.53172 | 0.0 | 85.91 Neigh | 0.027328 | 0.027328 | 0.027328 | 0.0 | 4.42 Comm | 0.015194 | 0.015194 | 0.015194 | 0.0 | 2.45 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.07 Other | | 0.0442 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27936 ave 27936 max 27936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27936 Ave neighs/atom = 240.828 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 : 268767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268767 -515.44789 -515.44789 125.39525 -79.954813 -74.332743 530.47332 -515.44789 0 268800 -515.44937 -515.44937 1.8024387 -12.178478 9.6624945 7.9232991 -515.44937 0 268900 -515.44946 -515.44946 -5.3648151 -4.18952 -11.561708 -0.34321755 -515.44946 0 269000 -515.44946 -515.44946 0.19775565 -0.98960539 0.54152656 1.0413458 -515.44946 0 269100 -515.44946 -515.44946 0.043151714 0.053005695 0.05898248 0.017466968 -515.44946 0 269200 -515.44946 -515.44946 0.00029576248 0.0008224143 -3.6129742e-05 0.00010100287 -515.44946 0 269300 -515.44946 -515.44946 4.6136249e-06 -1.2176328e-05 1.4513661e-05 1.1503542e-05 -515.44946 0 269400 -515.44946 -515.44946 6.5890718e-08 1.4993164e-07 -7.3851087e-08 1.215916e-07 -515.44946 0 269500 -515.44946 -515.44946 -1.6034456e-08 -1.9553769e-08 -1.8188686e-08 -1.0360912e-08 -515.44946 0 269520 -515.44946 -515.44946 -3.247153e-09 -4.1135017e-09 1.4223213e-08 -1.985117e-08 -515.44946 0 Loop time of 1.2958 on 1 procs for 753 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.447887413 -515.449462962 -515.449462962 Force two-norm initial, final = 0.466301 2.27094e-11 Force max component initial, final = 0.419112 1.56824e-11 Final line search alpha, max atom move = 1 1.56824e-11 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1353 | 1.1353 | 1.1353 | 0.0 | 87.62 Neigh | 0.036233 | 0.036233 | 0.036233 | 0.0 | 2.80 Comm | 0.031086 | 0.031086 | 0.031086 | 0.0 | 2.40 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.02 Modify | 0.00097322 | 0.00097322 | 0.00097322 | 0.0 | 0.08 Other | | 0.09194 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27920 ave 27920 max 27920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27920 Ave neighs/atom = 240.69 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 : 269520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269520 -515.29144 -515.29144 161.14512 -203.00532 -22.897199 709.33789 -515.29144 0 269600 -515.2941 -515.2941 -13.862441 64.484262 -42.203517 -63.868067 -515.2941 0 269700 -515.29414 -515.29414 -2.9495194 -4.0801797 -1.1624181 -3.6059605 -515.29414 0 269800 -515.29414 -515.29414 0.56330637 0.5922199 0.45458314 0.64311608 -515.29414 0 269900 -515.29414 -515.29414 0.0044128804 0.016857877 -0.0078668616 0.0042476255 -515.29414 0 270000 -515.29414 -515.29414 3.5649877e-08 2.3911119e-07 1.6159065e-07 -2.9375221e-07 -515.29414 0 270076 -515.29414 -515.29414 4.7588741e-09 6.6697029e-09 7.4618494e-10 6.8607344e-09 -515.29414 0 Loop time of 1.00719 on 1 procs for 556 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.29143632 -515.294137703 -515.294137703 Force two-norm initial, final = 0.628816 2.31821e-11 Force max component initial, final = 0.560505 5.4206e-12 Final line search alpha, max atom move = 1 5.4206e-12 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85494 | 0.85494 | 0.85494 | 0.0 | 84.88 Neigh | 0.055463 | 0.055463 | 0.055463 | 0.0 | 5.51 Comm | 0.02528 | 0.02528 | 0.02528 | 0.0 | 2.51 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00062466 | 0.00062466 | 0.00062466 | 0.0 | 0.06 Other | | 0.07076 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27936 ave 27936 max 27936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27936 Ave neighs/atom = 240.828 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 : 270076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270076 -515.11284 -515.11284 202.39975 -279.83847 22.368364 864.66936 -515.11284 0 270100 -515.11641 -515.11641 34.540675 30.138665 -2.2290435 75.712403 -515.11641 0 270200 -515.11681 -515.11681 1.3682509 10.4247 -0.37357019 -5.946377 -515.11681 0 270300 -515.11681 -515.11681 1.4786851 1.9299586 0.091746756 2.4143501 -515.11681 0 270400 -515.11681 -515.11681 0.28469211 -0.20041689 0.70786808 0.34662514 -515.11681 0 270500 -515.11681 -515.11681 -0.0017543639 0.025709998 0.015292434 -0.046265523 -515.11681 0 270600 -515.11681 -515.11681 3.7690586e-05 3.0968449e-05 8.4403788e-06 7.3662931e-05 -515.11681 0 270699 -515.11681 -515.11681 3.3588136e-08 2.5626787e-07 -7.9784767e-07 6.4234421e-07 -515.11681 0 Loop time of 1.10326 on 1 procs for 623 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.112839604 -515.116808752 -515.116808752 Force two-norm initial, final = 0.769428 8.50437e-10 Force max component initial, final = 0.683379 6.30687e-10 Final line search alpha, max atom move = 1 6.30687e-10 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95428 | 0.95428 | 0.95428 | 0.0 | 86.50 Neigh | 0.042676 | 0.042676 | 0.042676 | 0.0 | 3.87 Comm | 0.027093 | 0.027093 | 0.027093 | 0.0 | 2.46 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 0.07 Other | | 0.07835 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27936 ave 27936 max 27936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27936 Ave neighs/atom = 240.828 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 : 270699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270699 -514.92417 -514.92417 252.22233 -295.56849 59.751745 992.48372 -514.92417 0 270700 -514.92436 -514.92436 -271.43649 -312.6808 -230.89142 -270.73727 -514.92436 0 270800 -514.92939 -514.92939 -14.125123 -70.601577 36.8391 -8.6128909 -514.92939 0 270900 -514.92941 -514.92941 -1.9793628 -1.2854839 -0.93769366 -3.7149109 -514.92941 0 271000 -514.92941 -514.92941 -1.1955521 -0.40969539 -0.82289785 -2.3540631 -514.92941 0 271100 -514.92941 -514.92941 -1.9259976 -2.9874016 -1.1665641 -1.6240271 -514.92941 0 271200 -514.92941 -514.92941 -0.041719011 0.03978767 -0.01531546 -0.14962924 -514.92941 0 271300 -514.92941 -514.92941 -0.20269256 -0.017429462 -0.35096422 -0.23968398 -514.92941 0 271387 -514.92941 -514.92941 0.0078111103 0.02295581 -0.023841812 0.024319333 -514.92941 0 Loop time of 1.23579 on 1 procs for 688 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.924171907 -514.929408634 -514.929408634 Force two-norm initial, final = 0.874487 3.79549e-05 Force max component initial, final = 0.784608 1.92238e-05 Final line search alpha, max atom move = 1 1.92238e-05 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0665 | 1.0665 | 1.0665 | 0.0 | 86.30 Neigh | 0.050195 | 0.050195 | 0.050195 | 0.0 | 4.06 Comm | 0.030178 | 0.030178 | 0.030178 | 0.0 | 2.44 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.07 Other | | 0.08796 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27932 ave 27932 max 27932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27932 Ave neighs/atom = 240.793 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 : 271387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271387 -514.73838 -514.73838 310.29886 -245.02598 89.613794 1086.3088 -514.73838 0 271400 -514.74321 -514.74321 125.16163 476.82641 -413.3628 312.02127 -514.74321 0 271500 -514.74468 -514.74468 -29.378696 -46.903724 -34.521134 -6.7112303 -514.74468 0 271600 -514.74471 -514.74471 -0.64379173 -1.7533511 1.0124299 -1.190454 -514.74471 0 271700 -514.74471 -514.74471 -0.030388636 -0.14843719 -0.15505969 0.21233097 -514.74471 0 271800 -514.74471 -514.74471 0.022499342 0.02304652 0.038154747 0.0062967597 -514.74471 0 271900 -514.74471 -514.74471 0.00065270427 0.00042523986 0.0010636021 0.00046927085 -514.74471 0 272000 -514.74471 -514.74471 0.00018441741 0.00025926534 -0.00021258817 0.00050657506 -514.74471 0 272100 -514.74471 -514.74471 -9.9998887e-07 3.3601908e-06 -4.9151679e-06 -1.4449894e-06 -514.74471 0 272200 -514.74471 -514.74471 2.7693746e-10 1.1775857e-09 6.5971286e-09 -6.943902e-09 -514.74471 0 272272 -514.74471 -514.74471 1.5841766e-09 3.9271552e-09 -5.7033299e-09 6.5287044e-09 -514.74471 0 Loop time of 1.57081 on 1 procs for 885 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.738378103 -514.744707696 -514.744707696 Force two-norm initial, final = 0.939098 9.1036e-12 Force max component initial, final = 0.859094 5.16285e-12 Final line search alpha, max atom move = 1 5.16285e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3575 | 1.3575 | 1.3575 | 0.0 | 86.42 Neigh | 0.061073 | 0.061073 | 0.061073 | 0.0 | 3.89 Comm | 0.038308 | 0.038308 | 0.038308 | 0.0 | 2.44 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.0010312 | 0.0010312 | 0.0010312 | 0.0 | 0.07 Other | | 0.1127 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27912 ave 27912 max 27912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27912 Ave neighs/atom = 240.621 Neighbor list builds = 84 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 : 272272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272272 -514.56776 -514.56776 360.92784 -148.57146 107.74361 1123.6114 -514.56776 0 272300 -514.57375 -514.57375 8.1528148 -11.494075 -34.466718 70.419238 -514.57375 0 272400 -514.57468 -514.57468 7.5044574 31.958866 -23.015674 13.570181 -514.57468 0 272500 -514.57468 -514.57468 2.3538342 4.8858058 0.61552931 1.5601674 -514.57468 0 272600 -514.57468 -514.57468 -0.61935077 0.2307224 -3.6513848 1.5626101 -514.57468 0 272700 -514.57469 -514.57469 -0.15788345 -0.28288713 0.040810843 -0.23157407 -514.57469 0 272800 -514.57469 -514.57469 0.0033987271 0.0035427609 0.002870542 0.0037828783 -514.57469 0 272900 -514.57469 -514.57469 -0.00026835297 8.4609918e-05 -0.00040917161 -0.00048049721 -514.57469 0 273000 -514.57469 -514.57469 4.1738051e-05 4.2785894e-05 4.2574126e-05 3.9854134e-05 -514.57469 0 273100 -514.57469 -514.57469 9.8956983e-07 9.3035012e-07 8.5335443e-07 1.185005e-06 -514.57469 0 273138 -514.57469 -514.57469 -1.0324166e-08 -8.4636638e-09 -1.5051085e-08 -7.4577502e-09 -514.57469 0 Loop time of 1.54228 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 = -514.567759457 -514.574685269 -514.574685269 Force two-norm initial, final = 0.954553 2.14931e-11 Force max component initial, final = 0.889015 1.19144e-11 Final line search alpha, max atom move = 1 1.19144e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3297 | 1.3297 | 1.3297 | 0.0 | 86.22 Neigh | 0.062571 | 0.062571 | 0.062571 | 0.0 | 4.06 Comm | 0.038155 | 0.038155 | 0.038155 | 0.0 | 2.47 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.0010581 | 0.0010581 | 0.0010581 | 0.0 | 0.07 Other | | 0.1105 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27888 ave 27888 max 27888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27888 Ave neighs/atom = 240.414 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 : 273138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273138 -514.42188 -514.42188 385.10507 -40.241227 107.97175 1087.5847 -514.42188 0 273200 -514.42822 -514.42822 32.796535 62.777429 29.005715 6.6064596 -514.42822 0 273300 -514.4286 -514.4286 0.97189231 0.66016371 0.54075171 1.7147615 -514.4286 0 273400 -514.4286 -514.4286 0.18225889 -1.7929528 -0.6552668 2.9949962 -514.4286 0 273500 -514.4286 -514.4286 -0.030954768 -0.018963963 -0.014270399 -0.059629943 -514.4286 0 273532 -514.4286 -514.4286 -0.001542363 -0.003897871 0.0040379205 -0.0047671385 -514.4286 0 Loop time of 0.718353 on 1 procs for 394 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.421879735 -514.428603809 -514.428603809 Force two-norm initial, final = 0.914629 1.91741e-05 Force max component initial, final = 0.861005 4.35702e-06 Final line search alpha, max atom move = 1 4.35702e-06 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58382 | 0.58382 | 0.58382 | 0.0 | 81.27 Neigh | 0.066313 | 0.066313 | 0.066313 | 0.0 | 9.23 Comm | 0.019589 | 0.019589 | 0.019589 | 0.0 | 2.73 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.06 Other | | 0.04808 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27852 ave 27852 max 27852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27852 Ave neighs/atom = 240.103 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 : 273532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273532 -514.30622 -514.30622 375.15941 54.617878 92.783835 978.0765 -514.30622 0 273600 -514.31172 -514.31172 -24.414195 -47.46821 47.744144 -73.518519 -514.31172 0 273700 -514.31188 -514.31188 34.661286 35.511073 47.271022 21.201764 -514.31188 0 273800 -514.31188 -514.31188 -0.60343961 -0.8271911 -0.45275095 -0.53037676 -514.31188 0 273900 -514.31188 -514.31188 -0.01304873 0.011233469 -0.0094696824 -0.040909975 -514.31188 0 273992 -514.31188 -514.31188 -1.359211e-07 7.1750691e-07 1.7570803e-06 -2.8823505e-06 -514.31188 0 Loop time of 0.844469 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 = -514.306220382 -514.311884345 -514.311884345 Force two-norm initial, final = 0.820635 8.88569e-09 Force max component initial, final = 0.774808 2.28349e-09 Final line search alpha, max atom move = 1 2.28349e-09 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69935 | 0.69935 | 0.69935 | 0.0 | 82.82 Neigh | 0.063603 | 0.063603 | 0.063603 | 0.0 | 7.53 Comm | 0.022101 | 0.022101 | 0.022101 | 0.0 | 2.62 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.06 Other | | 0.05875 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27816 ave 27816 max 27816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27816 Ave neighs/atom = 239.793 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 : 273992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273992 -514.22217 -514.22217 328.71524 114.39227 68.422666 803.33078 -514.22217 0 274000 -514.22445 -514.22445 608.57742 505.97913 473.09685 846.65628 -514.22445 0 274100 -514.22612 -514.22612 -10.348619 1.6951522 -16.351949 -16.389059 -514.22612 0 274200 -514.22614 -514.22614 1.9700038 1.9980812 1.1129992 2.7989311 -514.22614 0 274300 -514.22614 -514.22614 -0.061997956 0.019802349 0.15446274 -0.36025896 -514.22614 0 274400 -514.22614 -514.22614 0.0035695382 -0.0037650684 0.010746863 0.0037268197 -514.22614 0 274500 -514.22614 -514.22614 0.00025717995 -0.0010802246 0.0011480667 0.00070369771 -514.22614 0 274600 -514.22614 -514.22614 1.0823054e-05 2.8265656e-05 5.141448e-05 -4.7210974e-05 -514.22614 0 274700 -514.22614 -514.22614 7.6139066e-09 6.4462945e-08 2.0906076e-07 -2.5068198e-07 -514.22614 0 274750 -514.22614 -514.22614 -2.2850152e-08 -1.7100152e-08 -2.1021721e-08 -3.0428582e-08 -514.22614 0 Loop time of 1.34521 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 = -514.222171327 -514.226141294 -514.226141294 Force two-norm initial, final = 0.677145 8.67639e-11 Force max component initial, final = 0.636791 2.41223e-11 Final line search alpha, max atom move = 1 2.41223e-11 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1547 | 1.1547 | 1.1547 | 0.0 | 85.84 Neigh | 0.059988 | 0.059988 | 0.059988 | 0.0 | 4.46 Comm | 0.033452 | 0.033452 | 0.033452 | 0.0 | 2.49 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.00086617 | 0.00086617 | 0.00086617 | 0.0 | 0.06 Other | | 0.09605 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27812 ave 27812 max 27812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27812 Ave neighs/atom = 239.759 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 : 274750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274750 -514.1683 -514.1683 249.22745 126.85871 42.663375 578.16026 -514.1683 0 274800 -514.1703 -514.1703 14.908709 103.61545 -48.983789 -9.9055354 -514.1703 0 274900 -514.17042 -514.17042 -5.2313987 -15.902017 -4.4357663 4.6435878 -514.17042 0 275000 -514.17042 -514.17042 0.62783709 0.34449826 -0.97401973 2.5130327 -514.17042 0 275100 -514.17042 -514.17042 -0.2872297 -0.22869813 -0.20644131 -0.42654965 -514.17042 0 275200 -514.17042 -514.17042 -0.0057742996 -0.0073828526 -0.0081374555 -0.0018025907 -514.17042 0 275262 -514.17042 -514.17042 -0.00092782537 -0.0003848071 -0.0019627899 -0.00043587912 -514.17042 0 Loop time of 0.889063 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 = -514.168301089 -514.170419586 -514.170419586 Force two-norm initial, final = 0.491985 3.26494e-06 Force max component initial, final = 0.458568 1.55749e-06 Final line search alpha, max atom move = 1 1.55749e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76226 | 0.76226 | 0.76226 | 0.0 | 85.74 Neigh | 0.041084 | 0.041084 | 0.041084 | 0.0 | 4.62 Comm | 0.022142 | 0.022142 | 0.022142 | 0.0 | 2.49 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00053763 | 0.00053763 | 0.00053763 | 0.0 | 0.06 Other | | 0.06292 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27782 ave 27782 max 27782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27782 Ave neighs/atom = 239.5 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 : 275262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275262 -514.14221 -514.14221 143.00303 91.618663 17.889044 319.50139 -514.14221 0 275300 -514.1428 -514.1428 -1.6163625 14.872825 -8.4511278 -11.270785 -514.1428 0 275400 -514.14287 -514.14287 -13.910353 -7.3186307 -13.367761 -21.044668 -514.14287 0 275500 -514.14287 -514.14287 -0.43499168 -0.87397912 -0.30867045 -0.12232548 -514.14287 0 275600 -514.14287 -514.14287 -0.20309734 -0.32384839 -0.30312114 0.017677508 -514.14287 0 275700 -514.14287 -514.14287 -0.0061322937 -0.0090081357 -0.0095709384 0.00018219296 -514.14287 0 275771 -514.14287 -514.14287 -0.013189255 -0.01766759 -0.01250497 -0.0093952052 -514.14287 0 Loop time of 0.851317 on 1 procs for 509 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.14221378 -514.142874114 -514.142874114 Force two-norm initial, final = 0.275073 1.924e-05 Force max component initial, final = 0.253526 1.40221e-05 Final line search alpha, max atom move = 1 1.40221e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73889 | 0.73889 | 0.73889 | 0.0 | 86.79 Neigh | 0.03098 | 0.03098 | 0.03098 | 0.0 | 3.64 Comm | 0.02076 | 0.02076 | 0.02076 | 0.0 | 2.44 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.07 Other | | 0.05996 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27768 ave 27768 max 27768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27768 Ave neighs/atom = 239.379 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 : 275771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275771 -514.14197 -514.14197 18.234887 19.017234 -8.1660924 43.85352 -514.14197 0 275800 -514.142 -514.142 3.2989106 2.9074225 3.5666851 3.4226241 -514.142 0 275900 -514.14201 -514.14201 -2.5792812 -3.3874586 -0.75015823 -3.6002269 -514.14201 0 276000 -514.14201 -514.14201 0.16244377 0.72096741 -0.47715595 0.24351984 -514.14201 0 276100 -514.14201 -514.14201 0.11168512 -0.024370055 0.25941525 0.10001018 -514.14201 0 276165 -514.14201 -514.14201 0.0053818243 -0.054059406 -0.086062599 0.15626748 -514.14201 0 Loop time of 0.694754 on 1 procs for 394 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.141970256 -514.142013408 -514.142013408 Force two-norm initial, final = 0.0432647 0.000149088 Force max component initial, final = 0.0348068 0.000124031 Final line search alpha, max atom move = 1 0.000124031 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60898 | 0.60898 | 0.60898 | 0.0 | 87.65 Neigh | 0.016886 | 0.016886 | 0.016886 | 0.0 | 2.43 Comm | 0.016895 | 0.016895 | 0.016895 | 0.0 | 2.43 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.02 Modify | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.06 Other | | 0.05143 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27772 ave 27772 max 27772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27772 Ave neighs/atom = 239.414 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 : 276165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276165 -514.16711 -514.16711 -108.27022 -61.066493 -34.019779 -229.7244 -514.16711 0 276200 -514.16749 -514.16749 19.978027 -13.343305 48.969917 24.307468 -514.16749 0 276300 -514.16755 -514.16755 1.2046097 1.220999 1.4212484 0.97158184 -514.16755 0 276400 -514.16756 -514.16756 0.5286934 1.841009 1.5844644 -1.8393932 -514.16756 0 276500 -514.16756 -514.16756 0.012193685 0.14255301 -0.036062965 -0.069908989 -514.16756 0 276600 -514.16756 -514.16756 -4.4887538e-05 -0.001708467 0.00080217979 0.0007716246 -514.16756 0 276700 -514.16756 -514.16756 -3.4571223e-05 0.00059903849 -0.00028476419 -0.00041798797 -514.16756 0 276707 -514.16756 -514.16756 9.1908862e-05 3.8269236e-05 -0.00044328511 0.00068074246 -514.16756 0 Loop time of 0.9687 on 1 procs for 542 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 = -514.167105392 -514.167556358 -514.167556358 Force two-norm initial, final = 0.202308 6.49073e-07 Force max component initial, final = 0.182338 5.40303e-07 Final line search alpha, max atom move = 1 5.40303e-07 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84016 | 0.84016 | 0.84016 | 0.0 | 86.73 Neigh | 0.033287 | 0.033287 | 0.033287 | 0.0 | 3.44 Comm | 0.023672 | 0.023672 | 0.023672 | 0.0 | 2.44 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.07 Other | | 0.07081 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27778 ave 27778 max 27778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27778 Ave neighs/atom = 239.466 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276707 -514.21875 -514.21875 -220.39279 -117.07002 -57.424514 -486.68382 -514.21875 0 276800 -514.22044 -514.22044 -2.3439931 2.499686 -16.970485 7.4388202 -514.22044 0 276900 -514.22047 -514.22047 -2.0020117 -0.98679161 -3.999753 -1.0194906 -514.22047 0 277000 -514.22047 -514.22047 0.41713002 1.2625815 0.77655501 -0.78774647 -514.22047 0 277100 -514.22047 -514.22047 -0.012802924 -0.0143512 -0.014226644 -0.0098309291 -514.22047 0 277138 -514.22047 -514.22047 -1.0901789e-05 -0.00033753847 -0.00036637011 0.00067120321 -514.22047 0 Loop time of 0.788849 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 = -514.218748292 -514.220472046 -514.220472046 Force two-norm initial, final = 0.421173 7.56118e-07 Force max component initial, final = 0.386218 5.3261e-07 Final line search alpha, max atom move = 1 5.3261e-07 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6551 | 0.6551 | 0.6551 | 0.0 | 83.04 Neigh | 0.056848 | 0.056848 | 0.056848 | 0.0 | 7.21 Comm | 0.020551 | 0.020551 | 0.020551 | 0.0 | 2.61 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.06 Other | | 0.05573 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27825 ave 27825 max 27825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27825 Ave neighs/atom = 239.871 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 : 277138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277138 -514.29884 -514.29884 -313.0811 -133.8302 -80.60649 -724.80661 -514.29884 0 277200 -514.30221 -514.30221 -49.722114 -31.759128 -14.996374 -102.41084 -514.30221 0 277300 -514.30238 -514.30238 -4.4997073 0.78784466 -11.314646 -2.9723202 -514.30238 0 277400 -514.30238 -514.30238 2.7817585 5.409462 0.47674249 2.4590709 -514.30238 0 277500 -514.30238 -514.30238 1.2124262 1.1845762 1.7417831 0.71091938 -514.30238 0 277600 -514.30238 -514.30238 0.20930624 0.29286401 -0.020669725 0.35572444 -514.30238 0 277700 -514.30238 -514.30238 0.046906211 0.033483901 0.045652781 0.061581952 -514.30238 0 277800 -514.30238 -514.30238 0.0090373371 0.0023972498 0.018184873 0.0065298883 -514.30238 0 277869 -514.30238 -514.30238 -0.025470538 -0.026438099 -0.023619484 -0.026354032 -514.30238 0 Loop time of 1.27032 on 1 procs for 731 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.298843267 -514.302376608 -514.302376608 Force two-norm initial, final = 0.618931 3.57468e-05 Force max component initial, final = 0.574961 2.09626e-05 Final line search alpha, max atom move = 1 2.09626e-05 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0957 | 1.0957 | 1.0957 | 0.0 | 86.25 Neigh | 0.050074 | 0.050074 | 0.050074 | 0.0 | 3.94 Comm | 0.031462 | 0.031462 | 0.031462 | 0.0 | 2.48 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.07 Other | | 0.09209 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27856 ave 27856 max 27856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27856 Ave neighs/atom = 240.138 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 : 277869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277869 -514.40926 -514.40926 -386.75771 -113.25755 -104.14112 -942.87447 -514.40926 0 277900 -514.41405 -514.41405 -44.59228 -52.789281 -65.313679 -15.673882 -514.41405 0 278000 -514.41475 -514.41475 -1.3646493 1.7015367 -2.9485964 -2.8468882 -514.41475 0 278100 -514.41476 -514.41476 -1.0439555 -0.74494108 -1.3800404 -1.0068851 -514.41476 0 278200 -514.41476 -514.41476 0.20711933 -0.46830883 0.3884613 0.70120551 -514.41476 0 278279 -514.41476 -514.41476 0.0097893943 0.019428877 0.0012502847 0.0086890215 -514.41476 0 Loop time of 0.751438 on 1 procs for 410 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.409264807 -514.414758773 -514.414758773 Force two-norm initial, final = 0.796537 1.69709e-05 Force max component initial, final = 0.747547 1.5395e-05 Final line search alpha, max atom move = 1 1.5395e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60913 | 0.60913 | 0.60913 | 0.0 | 81.06 Neigh | 0.070478 | 0.070478 | 0.070478 | 0.0 | 9.38 Comm | 0.020182 | 0.020182 | 0.020182 | 0.0 | 2.69 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.07 Other | | 0.05106 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27871 ave 27871 max 27871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27871 Ave neighs/atom = 240.267 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 : 278279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278279 -514.55035 -514.55035 -433.61063 -57.584511 -121.82013 -1121.4272 -514.55035 0 278300 -514.55611 -514.55611 94.241799 403.00973 1.7380303 -122.02236 -514.55611 0 278400 -514.55743 -514.55743 0.15615095 -1.6631484 -9.0015168 11.133118 -514.55743 0 278500 -514.55743 -514.55743 -2.6928211 -4.4411498 -1.9767341 -1.6605795 -514.55743 0 278600 -514.55743 -514.55743 -3.0457134 -4.3329672 -1.7891431 -3.01503 -514.55743 0 278700 -514.55744 -514.55744 -0.050492121 -0.048443319 -0.06778279 -0.035250254 -514.55744 0 278800 -514.55744 -514.55744 -0.0017331069 -0.0060008099 -0.0030871795 0.0038886689 -514.55744 0 278827 -514.55744 -514.55744 0.00027719096 0.0034498569 0.0015469658 -0.0041652498 -514.55744 0 Loop time of 0.947896 on 1 procs for 548 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 = -514.5503465 -514.557435659 -514.557435659 Force two-norm initial, final = 0.940709 4.46936e-06 Force max component initial, final = 0.888551 3.30013e-06 Final line search alpha, max atom move = 1 3.30013e-06 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80818 | 0.80818 | 0.80818 | 0.0 | 85.26 Neigh | 0.048081 | 0.048081 | 0.048081 | 0.0 | 5.07 Comm | 0.023992 | 0.023992 | 0.023992 | 0.0 | 2.53 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.06 Other | | 0.06689 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27906 ave 27906 max 27906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27906 Ave neighs/atom = 240.569 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 : 278827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278827 -514.71898 -514.71898 -444.9999 28.556851 -126.82699 -1236.7296 -514.71898 0 278900 -514.72663 -514.72663 -6.2798076 16.497614 13.062777 -48.399814 -514.72663 0 279000 -514.72683 -514.72683 1.2692509 1.2452491 4.2483497 -1.685846 -514.72683 0 279100 -514.72683 -514.72683 -4.3343374 -0.60507095 -9.014068 -3.3838731 -514.72683 0 279200 -514.72683 -514.72683 -0.7370924 -0.75440562 -0.65554514 -0.80132644 -514.72683 0 279300 -514.72683 -514.72683 0.012998006 -0.092584895 0.08024608 0.051332835 -514.72683 0 279400 -514.72683 -514.72683 0.00033480331 0.0041124918 -0.0049008102 0.0017927283 -514.72683 0 279500 -514.72683 -514.72683 -1.8193077e-05 -0.00040151555 0.00024884767 9.8088655e-05 -514.72683 0 279600 -514.72683 -514.72683 3.1638325e-06 3.4547729e-06 3.3106623e-06 2.7260624e-06 -514.72683 0 279610 -514.72683 -514.72683 7.6516077e-08 1.0619482e-07 6.8165557e-08 5.5187858e-08 -514.72683 0 Loop time of 1.39806 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 = -514.718977345 -514.726830056 -514.726830056 Force two-norm initial, final = 1.03475 1.33646e-10 Force max component initial, final = 0.979261 8.40282e-11 Final line search alpha, max atom move = 1 8.40282e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1625 | 1.1625 | 1.1625 | 0.0 | 83.15 Neigh | 0.10073 | 0.10073 | 0.10073 | 0.0 | 7.21 Comm | 0.036616 | 0.036616 | 0.036616 | 0.0 | 2.62 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.02 Modify | 0.00095105 | 0.00095105 | 0.00095105 | 0.0 | 0.07 Other | | 0.09706 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27922 ave 27922 max 27922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27922 Ave neighs/atom = 240.707 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 : 279610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279610 -514.90761 -514.90761 -419.55889 128.38295 -114.38802 -1272.6716 -514.90761 0 279700 -514.91516 -514.91516 168.54747 260.99464 196.38901 48.258772 -514.91516 0 279800 -514.91522 -514.91522 -4.1872786 4.4564451 -3.0152041 -14.003077 -514.91522 0 279900 -514.91523 -514.91523 -0.59969016 -0.48202405 -3.2179279 1.9008814 -514.91523 0 280000 -514.91523 -514.91523 0.088752835 0.32534645 0.66246704 -0.72155498 -514.91523 0 280100 -514.91523 -514.91523 -0.0094699179 -0.0015862202 -0.0044761233 -0.02234741 -514.91523 0 280200 -514.91523 -514.91523 -0.0038830076 0.025674184 -0.0049518692 -0.032371337 -514.91523 0 280300 -514.91523 -514.91523 -0.005369667 0.01327312 -0.00033006843 -0.029052053 -514.91523 0 280400 -514.91523 -514.91523 -1.420877e-05 -1.2310804e-05 -1.6269364e-05 -1.4046142e-05 -514.91523 0 280500 -514.91523 -514.91523 -2.6360869e-08 -1.9436317e-08 -4.2074679e-08 -1.7571612e-08 -514.91523 0 280511 -514.91523 -514.91523 4.6948713e-09 -2.603134e-09 1.5533946e-09 1.5134353e-08 -514.91523 0 Loop time of 1.55313 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 = -514.907610052 -514.915228624 -514.915228624 Force two-norm initial, final = 1.0678 1.62878e-11 Force max component initial, final = 1.00709 1.19768e-11 Final line search alpha, max atom move = 1 1.19768e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3235 | 1.3235 | 1.3235 | 0.0 | 85.21 Neigh | 0.079401 | 0.079401 | 0.079401 | 0.0 | 5.11 Comm | 0.039273 | 0.039273 | 0.039273 | 0.0 | 2.53 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.0010545 | 0.0010545 | 0.0010545 | 0.0 | 0.07 Other | | 0.1097 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27930 ave 27930 max 27930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27930 Ave neighs/atom = 240.776 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 : 280511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280511 -515.1048 -515.1048 -369.46607 208.70748 -87.361086 -1229.7446 -515.1048 0 280600 -515.11128 -515.11128 -73.192592 -71.810563 -58.738863 -89.028348 -515.11128 0 280700 -515.11139 -515.11139 2.4399384 3.5543885 1.0052891 2.7601377 -515.11139 0 280800 -515.1114 -515.1114 -0.66183901 -0.43902823 -0.95833212 -0.58815667 -515.1114 0 280900 -515.1114 -515.1114 -0.22751264 -0.26391111 0.10866455 -0.52729137 -515.1114 0 280958 -515.1114 -515.1114 -0.0062508158 -0.076249048 0.030195759 0.027300842 -515.1114 0 Loop time of 0.831436 on 1 procs for 447 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.104798544 -515.111396208 -515.111396208 Force two-norm initial, final = 1.03902 6.88346e-05 Force max component initial, final = 0.972588 6.02665e-05 Final line search alpha, max atom move = 1 6.02665e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68654 | 0.68654 | 0.68654 | 0.0 | 82.57 Neigh | 0.063269 | 0.063269 | 0.063269 | 0.0 | 7.61 Comm | 0.02216 | 0.02216 | 0.02216 | 0.0 | 2.67 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.07 Other | | 0.0588 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27932 ave 27932 max 27932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27932 Ave neighs/atom = 240.793 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 : 280958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280958 -515.29716 -515.29716 -313.34755 238.19437 -52.720642 -1125.5164 -515.29716 0 281000 -515.30182 -515.30182 -79.291269 -21.581298 -154.09234 -62.20017 -515.30182 0 281100 -515.30231 -515.30231 -6.1663601 25.738439 -25.60682 -18.630699 -515.30231 0 281200 -515.30233 -515.30233 -1.0078393 1.3357366 8.3753265 -12.734581 -515.30233 0 281300 -515.30234 -515.30234 1.4509415 2.1667884 0.43236788 1.7536683 -515.30234 0 281400 -515.30234 -515.30234 -0.79566428 -1.2289291 0.98743032 -2.1454941 -515.30234 0 281500 -515.30234 -515.30234 -0.35748058 0.099879848 -0.67866498 -0.49365662 -515.30234 0 281600 -515.30234 -515.30234 -0.25028311 -0.54165022 -0.10060489 -0.10859423 -515.30234 0 281700 -515.30234 -515.30234 -0.18482151 -0.24595177 -0.33079059 0.022277846 -515.30234 0 281706 -515.30234 -515.30234 -0.00017687622 0.0075586503 0.018722174 -0.026811453 -515.30234 0 Loop time of 1.33708 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 = -515.297156327 -515.302336462 -515.302336462 Force two-norm initial, final = 0.956534 4.49961e-05 Force max component initial, final = 0.889766 2.11986e-05 Final line search alpha, max atom move = 1 2.11986e-05 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.108 | 1.108 | 1.108 | 0.0 | 82.87 Neigh | 0.099628 | 0.099628 | 0.099628 | 0.0 | 7.45 Comm | 0.035054 | 0.035054 | 0.035054 | 0.0 | 2.62 Output | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.03 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.07 Other | | 0.09311 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27932 ave 27932 max 27932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27932 Ave neighs/atom = 240.793 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 : 281706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281706 -515.47142 -515.47142 -258.88447 208.84897 -10.709052 -974.79332 -515.47142 0 281800 -515.47507 -515.47507 -2.0810288 1.2160743 -6.1743278 -1.2848328 -515.47507 0 281900 -515.47508 -515.47508 -2.1950638 0.58568059 -1.9938883 -5.1769835 -515.47508 0 282000 -515.47509 -515.47509 0.50204342 -0.64656484 1.2291332 0.92356188 -515.47509 0 282100 -515.47509 -515.47509 0.053534105 -0.33273663 0.62905642 -0.13571747 -515.47509 0 282200 -515.47509 -515.47509 -0.0038333001 0.049296976 -0.049284207 -0.011512669 -515.47509 0 282300 -515.47509 -515.47509 -0.00014480101 -0.0017839557 0.00082887232 0.00052068039 -515.47509 0 282400 -515.47509 -515.47509 -2.5914929e-05 0.00011762841 -7.0177742e-05 -0.00012519546 -515.47509 0 282498 -515.47509 -515.47509 -7.0947482e-08 -3.694132e-08 -6.7164047e-08 -1.0873708e-07 -515.47509 0 Loop time of 1.33976 on 1 procs for 792 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.471424314 -515.475085302 -515.475085302 Force two-norm initial, final = 0.8279 1.06793e-10 Force max component initial, final = 0.770355 8.59451e-11 Final line search alpha, max atom move = 1 8.59451e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1575 | 1.1575 | 1.1575 | 0.0 | 86.39 Neigh | 0.051279 | 0.051279 | 0.051279 | 0.0 | 3.83 Comm | 0.033206 | 0.033206 | 0.033206 | 0.0 | 2.48 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.01 Modify | 0.00088573 | 0.00088573 | 0.00088573 | 0.0 | 0.07 Other | | 0.09675 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27916 ave 27916 max 27916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27916 Ave neighs/atom = 240.655 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 : 282498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282498 -515.61592 -515.61592 -207.93119 124.54906 39.008819 -787.35145 -515.61592 0 282500 -515.61604 -515.61604 -125.21599 -194.85313 -186.68795 5.8931163 -515.61604 0 282600 -515.61816 -515.61816 1.8344211 2.7483846 7.8119305 -5.0570517 -515.61816 0 282700 -515.61817 -515.61817 -3.3020599 -1.1918013 -0.10889305 -8.6054854 -515.61817 0 282800 -515.61818 -515.61818 -1.9425001 -1.8388399 -3.4568141 -0.53184632 -515.61818 0 282900 -515.61818 -515.61818 -0.054713956 0.49537893 -0.53307897 -0.12644183 -515.61818 0 283000 -515.61818 -515.61818 -0.0062132277 -0.0077732013 -0.0066025671 -0.0042639148 -515.61818 0 283100 -515.61818 -515.61818 -8.3045236e-05 -2.5224013e-05 -0.00019665203 -2.7259666e-05 -515.61818 0 283200 -515.61818 -515.61818 -9.1982164e-07 -8.3133882e-07 -1.1281885e-06 -7.9993764e-07 -515.61818 0 283300 -515.61818 -515.61818 -1.0115609e-09 -1.7905152e-09 -4.4152385e-09 3.1710711e-09 -515.61818 0 283314 -515.61818 -515.61818 2.1938938e-09 5.8925392e-09 6.1295429e-11 6.278469e-10 -515.61818 0 Loop time of 1.37684 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 = -515.615917095 -515.618176325 -515.618176325 Force two-norm initial, final = 0.662899 5.31523e-12 Force max component initial, final = 0.62207 4.6541e-12 Final line search alpha, max atom move = 1 4.6541e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1841 | 1.1841 | 1.1841 | 0.0 | 86.00 Neigh | 0.057864 | 0.057864 | 0.057864 | 0.0 | 4.20 Comm | 0.034575 | 0.034575 | 0.034575 | 0.0 | 2.51 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.00094223 | 0.00094223 | 0.00094223 | 0.0 | 0.07 Other | | 0.09916 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27926 ave 27926 max 27926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27926 Ave neighs/atom = 240.741 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 : 283314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283314 -515.72174 -515.72174 -161.33512 -1.9407996 94.567113 -576.63167 -515.72174 0 283400 -515.72283 -515.72283 -18.660649 -17.261662 -39.103549 0.38326539 -515.72283 0 283500 -515.72286 -515.72286 -7.7222694 -10.489131 -10.908924 -1.7687531 -515.72286 0 283600 -515.72287 -515.72287 -6.3930102 -8.4285997 -8.6132141 -2.1372169 -515.72287 0 283700 -515.72288 -515.72288 -6.5264192 -15.758461 -2.8014018 -1.0193945 -515.72288 0 283800 -515.72288 -515.72288 -0.0049754631 -0.043602302 0.038848577 -0.010172664 -515.72288 0 283900 -515.72288 -515.72288 -0.00067687167 -0.00094506269 -0.00040037901 -0.00068517331 -515.72288 0 284000 -515.72288 -515.72288 1.3711103e-06 -5.4424055e-07 -2.0443821e-06 6.7019537e-06 -515.72288 0 284100 -515.72288 -515.72288 1.2566068e-07 1.0441979e-07 1.4082506e-07 1.317372e-07 -515.72288 0 284200 -515.72288 -515.72288 -5.6645481e-08 -5.4762344e-08 -7.7669624e-08 -3.7504474e-08 -515.72288 0 284201 -515.72288 -515.72288 4.0945621e-09 1.0721582e-08 -9.4656302e-09 1.1027735e-08 -515.72288 0 Loop time of 1.56992 on 1 procs for 887 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.721738515 -515.722884407 -515.722884407 Force two-norm initial, final = 0.484692 1.82815e-11 Force max component initial, final = 0.455503 8.71205e-12 Final line search alpha, max atom move = 1 8.71205e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3292 | 1.3292 | 1.3292 | 0.0 | 84.67 Neigh | 0.086255 | 0.086255 | 0.086255 | 0.0 | 5.49 Comm | 0.040341 | 0.040341 | 0.040341 | 0.0 | 2.57 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.01 Modify | 0.0010276 | 0.0010276 | 0.0010276 | 0.0 | 0.07 Other | | 0.1129 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27932 ave 27932 max 27932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27932 Ave neighs/atom = 240.793 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 : 284201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284201 -515.78371 -515.78371 -118.02282 -150.31258 153.07656 -356.83244 -515.78371 0 284300 -515.78412 -515.78412 -3.5813937 -6.7783534 -16.323762 12.357934 -515.78412 0 284400 -515.78412 -515.78412 1.8155781 0.023747051 1.2550733 4.1679141 -515.78412 0 284500 -515.78412 -515.78412 -0.029018912 -1.0404642 0.11000095 0.84340651 -515.78412 0 284600 -515.78412 -515.78412 0.0025896453 -0.045472532 0.19275876 -0.13951729 -515.78412 0 284676 -515.78412 -515.78412 -0.0093122423 -0.051035591 0.062901154 -0.03980229 -515.78412 0 Loop time of 0.849819 on 1 procs for 475 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.78370703 -515.78412318 -515.78412318 Force two-norm initial, final = 0.340519 7.27094e-05 Force max component initial, final = 0.281841 4.96739e-05 Final line search alpha, max atom move = 1 4.96739e-05 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71814 | 0.71814 | 0.71814 | 0.0 | 84.51 Neigh | 0.048159 | 0.048159 | 0.048159 | 0.0 | 5.67 Comm | 0.021895 | 0.021895 | 0.021895 | 0.0 | 2.58 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.07 Other | | 0.06094 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27965 ave 27965 max 27965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27965 Ave neighs/atom = 241.078 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 : 284676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284676 -515.8008 -515.8008 -75.176924 -295.8595 211.4817 -141.15298 -515.8008 0 284700 -515.80087 -515.80087 -16.156358 -47.467345 -10.631525 9.6297969 -515.80087 0 284800 -515.80088 -515.80088 -0.10815451 1.0312344 -0.27686275 -1.0788352 -515.80088 0 284900 -515.80088 -515.80088 0.10123048 0.089974126 0.024352549 0.18936477 -515.80088 0 285000 -515.80088 -515.80088 0.035657687 -0.38447387 -0.27891153 0.77035845 -515.80088 0 285100 -515.80088 -515.80088 -0.00020852361 0.00025482285 0.002650683 -0.0035310766 -515.80088 0 285200 -515.80088 -515.80088 -1.3580482e-05 2.3331666e-07 -3.3296735e-05 -7.6780265e-06 -515.80088 0 285300 -515.80088 -515.80088 -1.1247933e-06 -8.73244e-07 1.4674739e-07 -2.6478834e-06 -515.80088 0 285374 -515.80088 -515.80088 4.4284175e-08 3.8519885e-08 6.4345427e-08 2.9987213e-08 -515.80088 0 Loop time of 1.17357 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 = -515.800798036 -515.800880291 -515.800880291 Force two-norm initial, final = 0.309715 6.9222e-11 Force max component initial, final = 0.233663 5.08101e-11 Final line search alpha, max atom move = 1 5.08101e-11 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0434 | 1.0434 | 1.0434 | 0.0 | 88.91 Neigh | 0.013777 | 0.013777 | 0.013777 | 0.0 | 1.17 Comm | 0.028009 | 0.028009 | 0.028009 | 0.0 | 2.39 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00087905 | 0.00087905 | 0.00087905 | 0.0 | 0.07 Other | | 0.08733 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27929 ave 27929 max 27929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27929 Ave neighs/atom = 240.767 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 : 285374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285374 -515.77604 -515.77604 -32.456466 -417.91499 262.51802 58.027571 -515.77604 0 285400 -515.77612 -515.77612 8.0675626 7.2955369 5.355669 11.551482 -515.77612 0 285500 -515.77612 -515.77612 0.40606154 0.99127019 0.13815662 0.088757797 -515.77612 0 285600 -515.77612 -515.77612 0.80306156 0.90398727 1.5484354 -0.043237982 -515.77612 0 285700 -515.77612 -515.77612 0.3444518 -0.28257871 0.5407748 0.77515931 -515.77612 0 285800 -515.77612 -515.77612 -0.51905881 -0.76862784 -0.44599933 -0.34254927 -515.77612 0 285900 -515.77612 -515.77612 -0.035861951 -0.14265831 0.059851903 -0.024779445 -515.77612 0 286000 -515.77612 -515.77612 -0.0047405822 0.019511843 -0.041737222 0.0080036329 -515.77612 0 286070 -515.77612 -515.77612 -0.0015119223 -0.00020353919 -0.0022566987 -0.0020755292 -515.77612 0 Loop time of 1.18729 on 1 procs for 696 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.776037401 -515.776124878 -515.776124878 Force two-norm initial, final = 0.393766 2.45644e-06 Force max component initial, final = 0.330044 1.78191e-06 Final line search alpha, max atom move = 1 1.78191e-06 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0647 | 1.0647 | 1.0647 | 0.0 | 89.67 Neigh | 0.0042901 | 0.0042901 | 0.0042901 | 0.0 | 0.36 Comm | 0.027756 | 0.027756 | 0.027756 | 0.0 | 2.34 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.07 Other | | 0.08962 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27939 ave 27939 max 27939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27939 Ave neighs/atom = 240.853 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 : 286070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286070 -515.71586 -515.71586 9.2678087 -501.62907 298.67539 230.7571 -515.71586 0 286100 -515.71617 -515.71617 -2.2417646 -15.592428 0.49233438 8.3748002 -515.71617 0 286200 -515.71619 -515.71619 -3.1903647 -7.2586168 -1.7145511 -0.59792619 -515.71619 0 286300 -515.71619 -515.71619 -0.30313195 2.83883 -2.3352923 -1.4129336 -515.71619 0 286400 -515.71619 -515.71619 1.0110065 0.18407615 1.6067732 1.24217 -515.71619 0 286500 -515.71619 -515.71619 0.44016672 0.37607561 0.53234983 0.41207471 -515.71619 0 286600 -515.71619 -515.71619 0.0052127839 0.0084831093 0.0056142566 0.0015409858 -515.71619 0 286700 -515.71619 -515.71619 0.0015242057 -0.00091011176 0.00036168117 0.0051210478 -515.71619 0 286745 -515.71619 -515.71619 -0.00047872601 -0.0010726987 -0.000235475 -0.00012800434 -515.71619 0 Loop time of 1.1543 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 = -515.715862464 -515.71618724 -515.71618724 Force two-norm initial, final = 0.501785 8.85083e-07 Force max component initial, final = 0.396151 8.47362e-07 Final line search alpha, max atom move = 1 8.47362e-07 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0226 | 1.0226 | 1.0226 | 0.0 | 88.59 Neigh | 0.015767 | 0.015767 | 0.015767 | 0.0 | 1.37 Comm | 0.0282 | 0.0282 | 0.0282 | 0.0 | 2.44 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.07 Other | | 0.08681 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27899 ave 27899 max 27899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27899 Ave neighs/atom = 240.509 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 : 286745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286745 -515.63511 -515.63511 121.14361 40.684029 -103.84454 426.59134 -515.63511 0 286800 -515.63574 -515.63574 15.752704 11.536215 16.411851 19.310046 -515.63574 0 286900 -515.63576 -515.63576 -1.0670648 -1.6148193 -0.22584338 -1.3605317 -515.63576 0 287000 -515.63576 -515.63576 -0.15820218 -0.25885598 -0.22578466 0.010034098 -515.63576 0 287100 -515.63576 -515.63576 0.16146233 0.15491138 0.16590841 0.16356722 -515.63576 0 287200 -515.63576 -515.63576 -6.9175669e-05 -0.00013339956 0.00013720117 -0.00021132861 -515.63576 0 287300 -515.63576 -515.63576 9.7057978e-08 1.7765317e-07 2.1327442e-07 -9.9753654e-08 -515.63576 0 Loop time of 0.90068 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 = -515.635114888 -515.635757604 -515.635757604 Force two-norm initial, final = 0.366268 2.38705e-10 Force max component initial, final = 0.336898 1.68458e-10 Final line search alpha, max atom move = 1 1.68458e-10 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7845 | 0.7845 | 0.7845 | 0.0 | 87.10 Neigh | 0.028848 | 0.028848 | 0.028848 | 0.0 | 3.20 Comm | 0.022141 | 0.022141 | 0.022141 | 0.0 | 2.46 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.06 Other | | 0.0645 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27959 ave 27959 max 27959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27959 Ave neighs/atom = 241.026 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 : 287300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287300 -515.53439 -515.53439 62.478245 -515.78966 264.48119 438.74321 -515.53439 0 287400 -515.5353 -515.5353 -8.5080521 -6.0117322 -17.01783 -2.4945944 -515.5353 0 287500 -515.5353 -515.5353 0.98850797 1.076383 1.2230369 0.66610394 -515.5353 0 287600 -515.5353 -515.5353 -0.43573909 -0.38712685 -0.48767132 -0.4324191 -515.5353 0 287700 -515.5353 -515.5353 -0.0061782702 0.13044097 -0.23969576 0.090719977 -515.5353 0 287745 -515.5353 -515.5353 -0.023438596 -0.021630839 -0.010059895 -0.038625054 -515.5353 0 Loop time of 0.732675 on 1 procs for 445 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.534388543 -515.53530443 -515.53530443 Force two-norm initial, final = 0.589994 3.62006e-05 Force max component initial, final = 0.407379 3.05034e-05 Final line search alpha, max atom move = 1 3.05034e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64613 | 0.64613 | 0.64613 | 0.0 | 88.19 Neigh | 0.013566 | 0.013566 | 0.013566 | 0.0 | 1.85 Comm | 0.017548 | 0.017548 | 0.017548 | 0.0 | 2.40 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.07 Other | | 0.05482 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27931 ave 27931 max 27931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27931 Ave neighs/atom = 240.784 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 : 287745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287745 -515.41971 -515.41971 107.99746 -488.85505 267.31624 545.5312 -515.41971 0 287800 -515.42099 -515.42099 -4.3225794 9.322738 4.2580323 -26.548508 -515.42099 0 287900 -515.42102 -515.42102 2.247668 3.0109021 0.58801012 3.1440916 -515.42102 0 288000 -515.42102 -515.42102 1.3938855 1.8343198 0.6131491 1.7341876 -515.42102 0 288100 -515.42102 -515.42102 0.39830428 -0.33745448 -2.2560331 3.7884004 -515.42102 0 288200 -515.42102 -515.42102 -0.013744896 0.0097423491 -0.012250545 -0.038726492 -515.42102 0 288300 -515.42102 -515.42102 -0.011886713 -0.016637272 -0.003935082 -0.015087785 -515.42102 0 288400 -515.42102 -515.42102 -0.0012178251 -0.00065421245 -0.0023615387 -0.00063772417 -515.42102 0 288469 -515.42102 -515.42102 -4.5616351e-06 -4.7961889e-06 -4.6241122e-06 -4.2646042e-06 -515.42102 0 Loop time of 1.21284 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 = -515.419712991 -515.421024156 -515.421024156 Force two-norm initial, final = 0.636412 2.31627e-08 Force max component initial, final = 0.4309 5.01658e-09 Final line search alpha, max atom move = 1 5.01658e-09 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0692 | 1.0692 | 1.0692 | 0.0 | 88.16 Neigh | 0.024029 | 0.024029 | 0.024029 | 0.0 | 1.98 Comm | 0.029373 | 0.029373 | 0.029373 | 0.0 | 2.42 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00084424 | 0.00084424 | 0.00084424 | 0.0 | 0.07 Other | | 0.08922 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27915 ave 27915 max 27915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27915 Ave neighs/atom = 240.647 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 : 288469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288469 -515.30218 -515.30218 154.48963 -410.7084 253.61173 620.56556 -515.30218 0 288500 -515.30363 -515.30363 -70.18438 -176.10839 -40.2339 5.789147 -515.30363 0 288600 -515.30377 -515.30377 3.0556483 -2.3660257 13.17152 -1.638549 -515.30377 0 288700 -515.30377 -515.30377 -0.030135143 -0.14600123 -0.29153127 0.34712707 -515.30377 0 288800 -515.30377 -515.30377 0.0040668977 0.019234369 -0.0022358734 -0.0047978019 -515.30377 0 288900 -515.30377 -515.30377 -0.00056708067 -0.00012423925 0.00018513119 -0.001762134 -515.30377 0 289000 -515.30377 -515.30377 -4.4899336e-08 5.6543618e-08 -3.9398256e-08 -1.5184337e-07 -515.30377 0 289100 -515.30377 -515.30377 -2.4127723e-08 -2.4625912e-08 6.4705479e-10 -4.8404313e-08 -515.30377 0 289125 -515.30377 -515.30377 7.1162846e-09 2.1100796e-08 2.6637833e-09 -2.4157255e-09 -515.30377 0 Loop time of 1.1665 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 = -515.302176288 -515.303767972 -515.303767972 Force two-norm initial, final = 0.644457 1.82962e-11 Force max component initial, final = 0.490223 1.66746e-11 Final line search alpha, max atom move = 1 1.66746e-11 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0139 | 1.0139 | 1.0139 | 0.0 | 86.92 Neigh | 0.03673 | 0.03673 | 0.03673 | 0.0 | 3.15 Comm | 0.028661 | 0.028661 | 0.028661 | 0.0 | 2.46 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.07 Other | | 0.08624 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 Neighbor list builds = 57 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 289125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289125 -515.1919 -515.1919 193.55189 -298.64753 225.35658 653.94661 -515.1919 0 289200 -515.19354 -515.19354 16.140001 26.676264 18.468851 3.2748871 -515.19354 0 289300 -515.19356 -515.19356 -1.1207098 3.211642 -4.5045832 -2.0691881 -515.19356 0 289400 -515.19357 -515.19357 -0.14689973 0.24147715 -0.10438009 -0.57779626 -515.19357 0 289500 -515.19357 -515.19357 0.02279238 0.089367945 -0.098252549 0.077261745 -515.19357 0 289600 -515.19357 -515.19357 8.7168997e-06 3.4983403e-05 7.7177783e-05 -8.6010487e-05 -515.19357 0 289700 -515.19357 -515.19357 8.1070335e-08 9.5143853e-07 -7.1446198e-07 6.2344548e-09 -515.19357 0 289800 -515.19357 -515.19357 3.4829589e-08 5.7266764e-08 1.7906514e-08 2.9315488e-08 -515.19357 0 289845 -515.19357 -515.19357 -6.2244989e-09 -3.1993561e-09 -2.8073678e-09 -1.2666773e-08 -515.19357 0 Loop time of 1.3028 on 1 procs for 720 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.191895908 -515.193567189 -515.193567189 Force two-norm initial, final = 0.619169 1.22317e-11 Force max component initial, final = 0.516675 1.00072e-11 Final line search alpha, max atom move = 1 1.00072e-11 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1052 | 1.1052 | 1.1052 | 0.0 | 84.83 Neigh | 0.069847 | 0.069847 | 0.069847 | 0.0 | 5.36 Comm | 0.033054 | 0.033054 | 0.033054 | 0.0 | 2.54 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.06 Other | | 0.09369 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27927 ave 27927 max 27927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27927 Ave neighs/atom = 240.75 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 : 289845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289845 -515.09713 -515.09713 213.49325 -180.78715 185.70725 635.55965 -515.09713 0 289900 -515.09853 -515.09853 -85.781267 -126.43495 -73.125039 -57.783813 -515.09853 0 290000 -515.09863 -515.09863 1.9144634 0.84022186 0.9428975 3.9602709 -515.09863 0 290100 -515.09863 -515.09863 1.1431129 0.9250594 0.70479905 1.7994801 -515.09863 0 290200 -515.09863 -515.09863 0.049574407 0.056539211 0.044547853 0.047636156 -515.09863 0 290300 -515.09863 -515.09863 0.0019369623 0.0018937859 0.0022427568 0.0016743443 -515.09863 0 290395 -515.09863 -515.09863 -3.5398782e-06 -5.2164261e-06 -1.7768256e-06 -3.6263829e-06 -515.09863 0 Loop time of 0.960105 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 = -515.097128816 -515.098627491 -515.098627491 Force two-norm initial, final = 0.564097 5.78781e-09 Force max component initial, final = 0.502247 4.12342e-09 Final line search alpha, max atom move = 1 4.12342e-09 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82473 | 0.82473 | 0.82473 | 0.0 | 85.90 Neigh | 0.042613 | 0.042613 | 0.042613 | 0.0 | 4.44 Comm | 0.023922 | 0.023922 | 0.023922 | 0.0 | 2.49 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.07 Other | | 0.06808 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27939 ave 27939 max 27939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27939 Ave neighs/atom = 240.853 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 : 290395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290395 -515.02379 -515.02379 203.87224 -90.839823 138.36136 564.09518 -515.02379 0 290400 -515.02441 -515.02441 -238.61171 -215.86522 -186.21517 -313.75475 -515.02441 0 290500 -515.02489 -515.02489 -1.891064 8.1218665 -13.658676 -0.13638263 -515.02489 0 290600 -515.02489 -515.02489 -3.2608107 -3.6407242 -2.8379623 -3.3037456 -515.02489 0 290700 -515.0249 -515.0249 -0.31075166 -0.80600531 -0.42960937 0.30335971 -515.0249 0 290800 -515.0249 -515.0249 0.74152616 0.83563276 0.36050703 1.0284387 -515.0249 0 290900 -515.0249 -515.0249 -0.0029879937 -0.018911233 -0.00084785245 0.010795105 -515.0249 0 291000 -515.0249 -515.0249 -3.6073465e-06 2.4651623e-06 -2.3834007e-06 -1.0903801e-05 -515.0249 0 291100 -515.0249 -515.0249 1.0960504e-08 9.3831899e-09 1.7040201e-08 6.4581213e-09 -515.0249 0 291117 -515.0249 -515.0249 -2.7012121e-08 2.5069418e-08 1.7283008e-08 -1.2338879e-07 -515.0249 0 Loop time of 1.26172 on 1 procs for 722 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.023793147 -515.024895392 -515.024895392 Force two-norm initial, final = 0.48152 1.28198e-10 Force max component initial, final = 0.445869 9.75258e-11 Final line search alpha, max atom move = 1 9.75258e-11 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0981 | 1.0981 | 1.0981 | 0.0 | 87.03 Neigh | 0.040513 | 0.040513 | 0.040513 | 0.0 | 3.21 Comm | 0.03077 | 0.03077 | 0.03077 | 0.0 | 2.44 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00083637 | 0.00083637 | 0.00083637 | 0.0 | 0.07 Other | | 0.09131 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27931 ave 27931 max 27931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27931 Ave neighs/atom = 240.784 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 : 291117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291117 -514.97549 -514.97549 167.32188 -33.817124 87.732261 448.05051 -514.97549 0 291200 -514.9761 -514.9761 -6.1926426 -9.0412124 -38.323446 28.786731 -514.9761 0 291300 -514.97611 -514.97611 0.19454084 2.1409286 -0.73195048 -0.82535562 -514.97611 0 291400 -514.97611 -514.97611 0.42268496 0.11453501 1.2308965 -0.077376599 -514.97611 0 291500 -514.97611 -514.97611 -0.27971279 0.07686017 -0.81030865 -0.1056899 -514.97611 0 291600 -514.97611 -514.97611 -0.0012805338 -0.010141575 0.0034566304 0.0028433435 -514.97611 0 291700 -514.97611 -514.97611 -0.00021016297 -0.00032628449 0.00011340901 -0.00041761344 -514.97611 0 291750 -514.97611 -514.97611 -9.4598949e-06 -2.5760099e-05 -2.3793502e-06 -2.4023522e-07 -514.97611 0 Loop time of 1.08929 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 = -514.975492584 -514.976107139 -514.976107139 Force two-norm initial, final = 0.372357 5.0726e-08 Force max component initial, final = 0.354219 2.03689e-08 Final line search alpha, max atom move = 1 2.03689e-08 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95321 | 0.95321 | 0.95321 | 0.0 | 87.51 Neigh | 0.02953 | 0.02953 | 0.02953 | 0.0 | 2.71 Comm | 0.026281 | 0.026281 | 0.026281 | 0.0 | 2.41 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.07 Other | | 0.07937 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27925 ave 27925 max 27925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27925 Ave neighs/atom = 240.733 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 : 291750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291750 -514.95379 -514.95379 112.37559 -0.23927514 37.332278 300.03377 -514.95379 0 291800 -514.95399 -514.95399 -2.5475766 -7.9384163 7.1807202 -6.8850338 -514.95399 0 291900 -514.954 -514.954 -0.4066473 -0.60642302 1.1867813 -1.8003002 -514.954 0 292000 -514.95401 -514.95401 -0.47266313 0.50258081 -0.57147206 -1.3490982 -514.95401 0 292100 -514.95401 -514.95401 0.15776549 0.19370977 -0.0047636716 0.28435039 -514.95401 0 292200 -514.95401 -514.95401 0.0021942434 0.020704953 -0.039240513 0.025118291 -514.95401 0 292300 -514.95401 -514.95401 2.2930626e-05 -0.00044657338 0.00038200079 0.00013336447 -514.95401 0 292400 -514.95401 -514.95401 1.1438777e-05 7.3035227e-06 1.3872363e-05 1.3140446e-05 -514.95401 0 292500 -514.95401 -514.95401 1.1034664e-06 1.3694518e-06 1.1355854e-06 8.05362e-07 -514.95401 0 292588 -514.95401 -514.95401 2.187526e-08 6.6321707e-08 2.1662731e-08 -2.2358658e-08 -514.95401 0 Loop time of 1.45477 on 1 procs for 838 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.953793071 -514.954005272 -514.954005272 Force two-norm initial, final = 0.243063 7.15372e-11 Force max component initial, final = 0.23724 5.24468e-11 Final line search alpha, max atom move = 1 5.24468e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2919 | 1.2919 | 1.2919 | 0.0 | 88.81 Neigh | 0.018886 | 0.018886 | 0.018886 | 0.0 | 1.30 Comm | 0.034431 | 0.034431 | 0.034431 | 0.0 | 2.37 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00095129 | 0.00095129 | 0.00095129 | 0.0 | 0.07 Other | | 0.1084 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27921 ave 27921 max 27921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27921 Ave neighs/atom = 240.698 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 : 292588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292588 -514.95888 -514.95888 44.666205 15.987298 -12.038722 130.05004 -514.95888 0 292600 -514.9589 -514.9589 -52.227626 -55.311969 -20.693813 -80.677095 -514.9589 0 292700 -514.95891 -514.95891 -2.7963006 -2.2032949 -4.4194393 -1.7661676 -514.95891 0 292800 -514.95891 -514.95891 0.85179495 7.3023605 0.22139544 -4.9683711 -514.95891 0 292900 -514.95891 -514.95891 0.17738874 0.72486052 -0.138954 -0.053740312 -514.95891 0 293000 -514.95891 -514.95891 0.0021596824 -0.0031922678 0.008963895 0.00070742002 -514.95891 0 293015 -514.95891 -514.95891 -0.001274221 0.00097613141 -0.0040062152 -0.00079257911 -514.95891 0 Loop time of 0.727531 on 1 procs for 427 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.958876069 -514.958910063 -514.958910063 Force two-norm initial, final = 0.106388 3.33524e-06 Force max component initial, final = 0.102843 3.16826e-06 Final line search alpha, max atom move = 1 3.16826e-06 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64746 | 0.64746 | 0.64746 | 0.0 | 88.99 Neigh | 0.0085392 | 0.0085392 | 0.0085392 | 0.0 | 1.17 Comm | 0.017249 | 0.017249 | 0.017249 | 0.0 | 2.37 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.06 Other | | 0.05369 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27919 ave 27919 max 27919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27919 Ave neighs/atom = 240.681 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 : 293015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293015 -514.99013 -514.99013 -25.545618 31.84684 -59.808878 -48.674815 -514.99013 0 293100 -514.99027 -514.99027 1.0943709 -0.59387417 -2.4437912 6.3207781 -514.99027 0 293200 -514.99027 -514.99027 0.53581232 2.9959598 -0.5841162 -0.80440667 -514.99027 0 293300 -514.99027 -514.99027 0.026086129 -0.062909382 0.038211233 0.10295654 -514.99027 0 293334 -514.99027 -514.99027 0.0098086708 0.028202296 -0.030532682 0.031756399 -514.99027 0 Loop time of 0.538367 on 1 procs for 319 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 = -514.990127446 -514.990269834 -514.990269834 Force two-norm initial, final = 0.089897 4.85624e-05 Force max component initial, final = 0.0472982 2.51133e-05 Final line search alpha, max atom move = 1 2.51133e-05 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47343 | 0.47343 | 0.47343 | 0.0 | 87.94 Neigh | 0.013072 | 0.013072 | 0.013072 | 0.0 | 2.43 Comm | 0.012858 | 0.012858 | 0.012858 | 0.0 | 2.39 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00035644 | 0.00035644 | 0.00035644 | 0.0 | 0.07 Other | | 0.03857 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27939 ave 27939 max 27939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27939 Ave neighs/atom = 240.853 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 : 293334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293334 -515.04603 -515.04603 -88.835814 59.198996 -106.49558 -219.21086 -515.04603 0 293400 -515.04651 -515.04651 -18.416723 -26.551454 -12.416943 -16.281773 -515.04651 0 293500 -515.04652 -515.04652 -0.10451021 1.4638771 -5.1901732 3.4127655 -515.04652 0 293600 -515.04652 -515.04652 0.023021793 0.069714756 -0.024942864 0.024293488 -515.04652 0 293700 -515.04652 -515.04652 0.00011359057 0.00011692804 0.00011337698 0.0001104667 -515.04652 0 293800 -515.04652 -515.04652 -6.4276806e-07 -6.3036451e-07 -5.5792729e-07 -7.4001237e-07 -515.04652 0 293889 -515.04652 -515.04652 -1.1632739e-08 -4.0298497e-09 -1.6543088e-08 -1.4325281e-08 -515.04652 0 Loop time of 0.969463 on 1 procs for 555 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.046026983 -515.046519419 -515.046519419 Force two-norm initial, final = 0.223329 1.77016e-11 Force max component initial, final = 0.173349 1.30808e-11 Final line search alpha, max atom move = 1 1.30808e-11 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84658 | 0.84658 | 0.84658 | 0.0 | 87.32 Neigh | 0.029132 | 0.029132 | 0.029132 | 0.0 | 3.00 Comm | 0.023375 | 0.023375 | 0.023375 | 0.0 | 2.41 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.07 Other | | 0.06958 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27949 ave 27949 max 27949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27949 Ave neighs/atom = 240.94 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 : 293889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293889 -515.12375 -515.12375 -131.2577 117.7748 -150.19892 -361.34898 -515.12375 0 293900 -515.12451 -515.12451 14.006531 46.016555 -18.483625 14.486663 -515.12451 0 294000 -515.12468 -515.12468 -0.21582862 1.1946974 2.1269275 -3.9691108 -515.12468 0 294100 -515.12468 -515.12468 -0.44649722 -0.55389187 -0.6668619 -0.11873789 -515.12468 0 294200 -515.12468 -515.12468 -0.40399849 -0.18630982 -0.043097483 -0.98258817 -515.12468 0 294300 -515.12468 -515.12468 0.002207063 0.016982697 -0.0085784563 -0.0017830519 -515.12468 0 294310 -515.12468 -515.12468 0.00048298517 -0.00024656739 -0.00065069677 0.0023462197 -515.12468 0 Loop time of 0.735444 on 1 procs for 421 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.123748046 -515.124681887 -515.124681887 Force two-norm initial, final = 0.350549 1.20977e-05 Force max component initial, final = 0.285717 2.80297e-06 Final line search alpha, max atom move = 1 2.80297e-06 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63608 | 0.63608 | 0.63608 | 0.0 | 86.49 Neigh | 0.029029 | 0.029029 | 0.029029 | 0.0 | 3.95 Comm | 0.017922 | 0.017922 | 0.017922 | 0.0 | 2.44 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.07 Other | | 0.0518 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27969 ave 27969 max 27969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27969 Ave neighs/atom = 241.112 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 : 294310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294310 -515.21878 -515.21878 -147.67726 208.98049 -188.86594 -463.14634 -515.21878 0 294400 -515.22006 -515.22006 23.910242 12.735952 58.545944 0.44883087 -515.22006 0 294500 -515.22007 -515.22007 0.69782184 0.67420639 0.81672391 0.60253521 -515.22007 0 294600 -515.22007 -515.22007 0.11005591 0.17837582 -0.035278996 0.1870709 -515.22007 0 294700 -515.22007 -515.22007 -0.001452869 -0.0363926 0.020317431 0.011716562 -515.22007 0 294736 -515.22007 -515.22007 0.0039778183 -0.0013314844 0.013180926 8.4013506e-05 -515.22007 0 Loop time of 0.772393 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 = -515.218780801 -515.220074828 -515.220074828 Force two-norm initial, final = 0.456495 1.19326e-05 Force max component initial, final = 0.36615 1.04192e-05 Final line search alpha, max atom move = 1 1.04192e-05 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66629 | 0.66629 | 0.66629 | 0.0 | 86.26 Neigh | 0.032223 | 0.032223 | 0.032223 | 0.0 | 4.17 Comm | 0.018683 | 0.018683 | 0.018683 | 0.0 | 2.42 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.07 Other | | 0.05455 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27961 ave 27961 max 27961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27961 Ave neighs/atom = 241.043 Neighbor list builds = 47 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 : 294736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294736 -515.32457 -515.32457 -146.31666 305.4314 -220.73056 -523.65081 -515.32457 0 294800 -515.32595 -515.32595 1.4339857 -20.017119 -12.838856 37.157932 -515.32595 0 294900 -515.32604 -515.32604 1.5589905 -0.12752781 1.4372397 3.3672596 -515.32604 0 295000 -515.32604 -515.32604 1.7124494 0.1049284 4.4017603 0.63065958 -515.32604 0 295100 -515.32604 -515.32604 0.018830122 0.12680826 0.034298949 -0.10461684 -515.32604 0 295183 -515.32604 -515.32604 0.021362024 0.031489162 0.022329818 0.010267093 -515.32604 0 Loop time of 0.821878 on 1 procs for 447 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.324567575 -515.326036599 -515.326036599 Force two-norm initial, final = 0.536192 3.16373e-05 Force max component initial, final = 0.413911 2.48822e-05 Final line search alpha, max atom move = 1 2.48822e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6786 | 0.6786 | 0.6786 | 0.0 | 82.57 Neigh | 0.065474 | 0.065474 | 0.065474 | 0.0 | 7.97 Comm | 0.021043 | 0.021043 | 0.021043 | 0.0 | 2.56 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.06 Other | | 0.05614 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27973 ave 27973 max 27973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27973 Ave neighs/atom = 241.147 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 : 295183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295183 -515.43258 -515.43258 -130.51505 389.05456 -242.69592 -537.90379 -515.43258 0 295200 -515.43376 -515.43376 48.427886 -42.759565 42.014157 146.02907 -515.43376 0 295300 -515.43398 -515.43398 2.0163008 1.2274288 1.8968788 2.9245949 -515.43398 0 295400 -515.43399 -515.43399 -0.7504518 -1.7315272 1.6888792 -2.2087075 -515.43399 0 295500 -515.43399 -515.43399 -0.10697008 -0.37983536 -0.18833538 0.2472605 -515.43399 0 295572 -515.43399 -515.43399 0.00014620695 -0.020368865 0.044583665 -0.023776179 -515.43399 0 Loop time of 0.68959 on 1 procs for 389 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.432578093 -515.433985458 -515.433985458 Force two-norm initial, final = 0.581147 6.4643e-05 Force max component initial, final = 0.425103 3.52328e-05 Final line search alpha, max atom move = 1 3.52328e-05 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59047 | 0.59047 | 0.59047 | 0.0 | 85.63 Neigh | 0.034169 | 0.034169 | 0.034169 | 0.0 | 4.95 Comm | 0.016823 | 0.016823 | 0.016823 | 0.0 | 2.44 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.06 Other | | 0.04761 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27997 ave 27997 max 27997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27997 Ave neighs/atom = 241.353 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 : 295572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295572 -515.53282 -515.53282 -102.56218 444.65773 -251.24582 -501.09845 -515.53282 0 295600 -515.53384 -515.53384 30.697053 162.24797 5.6738434 -75.830653 -515.53384 0 295700 -515.53395 -515.53395 11.457011 -2.8259978 7.6513048 29.545726 -515.53395 0 295800 -515.53395 -515.53395 -0.88558646 0.16715211 -1.3307434 -1.4931681 -515.53395 0 295900 -515.53395 -515.53395 -0.019724717 -0.40149711 0.33085133 0.011471624 -515.53395 0 296000 -515.53395 -515.53395 0.0034404244 0.015407185 -0.0076964558 0.0026105436 -515.53395 0 296100 -515.53395 -515.53395 0.00016416429 0.00015306479 0.00016836482 0.00017106324 -515.53395 0 296200 -515.53395 -515.53395 -3.2607403e-06 -3.6567342e-06 -3.1554469e-06 -2.9700396e-06 -515.53395 0 296226 -515.53395 -515.53395 5.1185139e-08 8.2545537e-08 1.37338e-07 -6.6328117e-08 -515.53395 0 Loop time of 1.1506 on 1 procs for 654 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.532822228 -515.533947389 -515.533947389 Force two-norm initial, final = 0.582665 1.55789e-10 Force max component initial, final = 0.395956 1.08522e-10 Final line search alpha, max atom move = 1 1.08522e-10 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99277 | 0.99277 | 0.99277 | 0.0 | 86.28 Neigh | 0.047846 | 0.047846 | 0.047846 | 0.0 | 4.16 Comm | 0.028129 | 0.028129 | 0.028129 | 0.0 | 2.44 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 0.06 Other | | 0.08091 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27993 ave 27993 max 27993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27993 Ave neighs/atom = 241.319 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 : 296226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296226 -515.61474 -515.61474 -66.632282 458.69329 -244.20127 -414.38887 -515.61474 0 296300 -515.61543 -515.61543 -5.0627467 -14.284225 14.774666 -15.678681 -515.61543 0 296400 -515.61545 -515.61545 -0.73051766 3.0975322 -3.8592858 -1.4297994 -515.61545 0 296500 -515.61545 -515.61545 -0.43295361 -3.0247548 0.58290537 1.1429886 -515.61545 0 296600 -515.61545 -515.61545 -1.7533374 -2.6262474 -1.2668284 -1.3669365 -515.61545 0 296700 -515.61545 -515.61545 -0.0035340688 0.010899953 -0.010986095 -0.010516064 -515.61545 0 296800 -515.61545 -515.61545 -0.0018251448 -0.0016143943 0.001567006 -0.0054280462 -515.61545 0 296825 -515.61545 -515.61545 0.00043816984 0.00039585772 -6.1116451e-05 0.00097976827 -515.61545 0 Loop time of 1.08778 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 = -515.614737487 -515.615450924 -515.615450924 Force two-norm initial, final = 0.536222 8.38003e-07 Force max component initial, final = 0.362405 7.74175e-07 Final line search alpha, max atom move = 1 7.74175e-07 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93649 | 0.93649 | 0.93649 | 0.0 | 86.09 Neigh | 0.046901 | 0.046901 | 0.046901 | 0.0 | 4.31 Comm | 0.026572 | 0.026572 | 0.026572 | 0.0 | 2.44 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.07 Other | | 0.07696 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27978 ave 27978 max 27978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27978 Ave neighs/atom = 241.19 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 : 296825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296825 -515.66836 -515.66836 -27.638409 423.01918 -221.42867 -284.50574 -515.66836 0 296900 -515.66865 -515.66865 -32.33629 -31.729857 -55.189155 -10.089859 -515.66865 0 297000 -515.66867 -515.66867 -0.41557008 -0.47030177 -2.0054719 1.2290635 -515.66867 0 297100 -515.66867 -515.66867 0.18635907 0.26694791 0.55464443 -0.26251515 -515.66867 0 297200 -515.66867 -515.66867 0.0036106772 0.00094494076 -0.0093965699 0.019283661 -515.66867 0 297253 -515.66867 -515.66867 0.00066039807 0.0031405342 0.0055560325 -0.0067153725 -515.66867 0 Loop time of 0.759746 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 = -515.668355628 -515.668666979 -515.668666979 Force two-norm initial, final = 0.443979 1.80603e-05 Force max component initial, final = 0.334192 5.30571e-06 Final line search alpha, max atom move = 1 5.30571e-06 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64838 | 0.64838 | 0.64838 | 0.0 | 85.34 Neigh | 0.039152 | 0.039152 | 0.039152 | 0.0 | 5.15 Comm | 0.018898 | 0.018898 | 0.018898 | 0.0 | 2.49 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.06 Other | | 0.05273 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27978 ave 27978 max 27978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27978 Ave neighs/atom = 241.19 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 297253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297253 -515.68554 -515.68554 9.7098269 337.01708 -185.85618 -122.03142 -515.68554 0 297300 -515.6856 -515.6856 -2.0018122 -0.75268864 -3.2902002 -1.9625476 -515.6856 0 297400 -515.68561 -515.68561 -0.34049991 -0.2934529 -0.25863634 -0.46941048 -515.68561 0 297500 -515.68561 -515.68561 -0.0032840936 0.0057187383 0.005351406 -0.020922425 -515.68561 0 297600 -515.68561 -515.68561 -0.00012538449 0.0024157229 0.0034622037 -0.0062540801 -515.68561 0 297622 -515.68561 -515.68561 0.0048956487 0.0090978017 0.000673683 0.0049154613 -515.68561 0 Loop time of 0.643842 on 1 procs for 369 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.685541971 -515.685606753 -515.685606753 Force two-norm initial, final = 0.319604 8.20369e-06 Force max component initial, final = 0.266238 7.18592e-06 Final line search alpha, max atom move = 1 7.18592e-06 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57335 | 0.57335 | 0.57335 | 0.0 | 89.05 Neigh | 0.0080504 | 0.0080504 | 0.0080504 | 0.0 | 1.25 Comm | 0.014947 | 0.014947 | 0.014947 | 0.0 | 2.32 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.07 Other | | 0.04699 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27941 ave 27941 max 27941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27941 Ave neighs/atom = 240.871 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 : 297622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297622 -515.66113 -515.66113 40.790641 206.66759 -144.31966 60.023997 -515.66113 0 297700 -515.66122 -515.66122 -0.65109367 -1.5257555 0.83685046 -1.264376 -515.66122 0 297800 -515.66122 -515.66122 -2.4274446 -1.5909643 -3.4694614 -2.2219081 -515.66122 0 297860 -515.66122 -515.66122 0.019772581 -0.0018452533 0.023931514 0.037231483 -515.66122 0 Loop time of 0.41727 on 1 procs for 238 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.661130135 -515.661218845 -515.661218845 Force two-norm initial, final = 0.210228 5.13757e-05 Force max component initial, final = 0.163263 2.94124e-05 Final line search alpha, max atom move = 1 2.94124e-05 Iterations, force evaluations = 238 476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37016 | 0.37016 | 0.37016 | 0.0 | 88.71 Neigh | 0.0066323 | 0.0066323 | 0.0066323 | 0.0 | 1.59 Comm | 0.0098703 | 0.0098703 | 0.0098703 | 0.0 | 2.37 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.08 Other | | 0.03022 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27943 ave 27943 max 27943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27943 Ave neighs/atom = 240.888 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 : 297860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297860 -515.5937 -515.5937 67.755497 51.762925 -99.883989 251.38755 -515.5937 0 297900 -515.59413 -515.59413 -16.913374 -23.013654 -10.359468 -17.366999 -515.59413 0 298000 -515.59415 -515.59415 0.81010533 -2.9644765 0.2193822 5.1754103 -515.59415 0 298100 -515.59415 -515.59415 0.27688528 0.17336272 0.36243461 0.2948585 -515.59415 0 298200 -515.59415 -515.59415 -0.034095955 -0.071080408 0.087628271 -0.11883573 -515.59415 0 298300 -515.59415 -515.59415 -0.041394949 -0.045841571 -0.072198699 -0.0061445763 -515.59415 0 298309 -515.59415 -515.59415 -0.024548275 -0.034973017 -0.02183977 -0.016832038 -515.59415 0 Loop time of 0.784372 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 = -515.59370139 -515.594145254 -515.594145254 Force two-norm initial, final = 0.241126 4.06124e-05 Force max component initial, final = 0.198597 2.76308e-05 Final line search alpha, max atom move = 1 2.76308e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69515 | 0.69515 | 0.69515 | 0.0 | 88.63 Neigh | 0.012305 | 0.012305 | 0.012305 | 0.0 | 1.57 Comm | 0.018476 | 0.018476 | 0.018476 | 0.0 | 2.36 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.06 Other | | 0.05781 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27944 ave 27944 max 27944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27944 Ave neighs/atom = 240.897 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 : 298309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298309 -515.48585 -515.48585 96.130698 -101.16106 -54.118977 443.67213 -515.48585 0 298400 -515.48697 -515.48697 -2.7753672 31.926986 -18.520118 -21.73297 -515.48697 0 298500 -515.48698 -515.48698 -1.1790027 -3.8557926 -1.3906084 1.709393 -515.48698 0 298600 -515.48698 -515.48698 -0.93129802 -1.7698202 0.5759976 -1.6000714 -515.48698 0 298700 -515.48698 -515.48698 0.53077252 0.41100678 0.31312274 0.86818805 -515.48698 0 298800 -515.48698 -515.48698 0.19459023 0.12347829 0.28591583 0.17437656 -515.48698 0 298900 -515.48698 -515.48698 0.02982193 0.014729715 0.019139068 0.055597006 -515.48698 0 298908 -515.48698 -515.48698 0.01960771 -0.023487545 0.013346359 0.068964317 -515.48698 0 Loop time of 1.07577 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 = -515.485846484 -515.486982976 -515.486982976 Force two-norm initial, final = 0.395511 7.27778e-05 Force max component initial, final = 0.350526 5.44812e-05 Final line search alpha, max atom move = 1 5.44812e-05 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92013 | 0.92013 | 0.92013 | 0.0 | 85.53 Neigh | 0.052512 | 0.052512 | 0.052512 | 0.0 | 4.88 Comm | 0.026745 | 0.026745 | 0.026745 | 0.0 | 2.49 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.06 Other | | 0.07556 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27924 ave 27924 max 27924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27924 Ave neighs/atom = 240.724 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 : 298908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298908 -515.34396 -515.34396 128.79904 -228.17612 -9.9491341 624.52237 -515.34396 0 299000 -515.34606 -515.34606 -10.059633 -19.228286 13.21636 -24.166972 -515.34606 0 299100 -515.34606 -515.34606 4.2876496 6.1147662 -0.14807572 6.8962585 -515.34606 0 299200 -515.34607 -515.34607 0.39659938 0.24740762 0.87875215 0.063638388 -515.34607 0 299300 -515.34607 -515.34607 -0.010472963 -0.04055711 -0.035291678 0.044429898 -515.34607 0 299400 -515.34607 -515.34607 0.00078468062 0.0042871228 -0.010720169 0.0087870878 -515.34607 0 299500 -515.34607 -515.34607 9.1954155e-05 0.0063705747 0.0032355971 -0.0093303092 -515.34607 0 299600 -515.34607 -515.34607 0.00069402494 -0.0012939762 0.0004042115 0.0029718395 -515.34607 0 299700 -515.34607 -515.34607 2.1500339e-06 1.8822529e-06 2.0315851e-06 2.5362637e-06 -515.34607 0 299707 -515.34607 -515.34607 -8.4792828e-07 -9.5773636e-07 -3.1947167e-07 -1.2665768e-06 -515.34607 0 Loop time of 1.41272 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 = -515.343964024 -515.346065384 -515.346065384 Force two-norm initial, final = 0.565551 1.28761e-09 Force max component initial, final = 0.493461 1.00066e-09 Final line search alpha, max atom move = 1 1.00066e-09 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2393 | 1.2393 | 1.2393 | 0.0 | 87.72 Neigh | 0.035763 | 0.035763 | 0.035763 | 0.0 | 2.53 Comm | 0.033699 | 0.033699 | 0.033699 | 0.0 | 2.39 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.00094891 | 0.00094891 | 0.00094891 | 0.0 | 0.07 Other | | 0.1028 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27936 ave 27936 max 27936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27936 Ave neighs/atom = 240.828 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 : 299707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299707 -515.17755 -515.17755 166.79041 -310.1617 29.254316 781.27861 -515.17755 0 299800 -515.18075 -515.18075 -6.4221191 -20.098514 -0.5059635 1.3381198 -515.18075 0 299900 -515.18077 -515.18077 -2.9940317 -3.679601 -2.578594 -2.7239002 -515.18077 0 300000 -515.18077 -515.18077 -0.95712483 -1.1326191 0.36208454 -2.10084 -515.18077 0 300100 -515.18077 -515.18077 0.033085027 -0.11404694 0.019299731 0.19400229 -515.18077 0 300200 -515.18077 -515.18077 0.0080991971 0.013010347 0.0089661671 0.0023210768 -515.18077 0 300248 -515.18077 -515.18077 0.00012680043 0.0045820339 0.0013854568 -0.0055870895 -515.18077 0 Loop time of 0.961309 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 = -515.177554915 -515.18076969 -515.18076969 Force two-norm initial, final = 0.710347 6.43548e-06 Force max component initial, final = 0.617418 4.41475e-06 Final line search alpha, max atom move = 1 4.41475e-06 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81672 | 0.81672 | 0.81672 | 0.0 | 84.96 Neigh | 0.05277 | 0.05277 | 0.05277 | 0.0 | 5.49 Comm | 0.024261 | 0.024261 | 0.024261 | 0.0 | 2.52 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.01 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.06 Other | | 0.06681 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27936 ave 27936 max 27936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27936 Ave neighs/atom = 240.828 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 : 300248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300248 -514.99823 -514.99823 214.26558 -331.00993 62.577112 911.22956 -514.99823 0 300300 -515.00245 -515.00245 -13.428048 13.586335 -28.754473 -25.116007 -515.00245 0 300400 -515.00257 -515.00257 -4.0272024 -1.4784443 -9.2527259 -1.3504372 -515.00257 0 300500 -515.00257 -515.00257 1.9978677 -2.8058013 4.412746 4.3866585 -515.00257 0 300600 -515.00257 -515.00257 0.25490845 -0.035195605 -0.032304028 0.83222499 -515.00257 0 300700 -515.00257 -515.00257 0.010802861 -0.058602224 0.17257784 -0.081567038 -515.00257 0 300800 -515.00257 -515.00257 0.0027970754 -0.026471794 0.015773215 0.019089805 -515.00257 0 300817 -515.00257 -515.00257 0.00094426034 -0.0021740809 0.010462435 -0.0054555727 -515.00257 0 Loop time of 1.02339 on 1 procs for 569 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.998229607 -515.002574796 -515.002574796 Force two-norm initial, final = 0.817602 1.81245e-05 Force max component initial, final = 0.720275 8.27174e-06 Final line search alpha, max atom move = 1 8.27174e-06 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86944 | 0.86944 | 0.86944 | 0.0 | 84.96 Neigh | 0.055234 | 0.055234 | 0.055234 | 0.0 | 5.40 Comm | 0.026085 | 0.026085 | 0.026085 | 0.0 | 2.55 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.07 Other | | 0.07182 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27928 ave 27928 max 27928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27928 Ave neighs/atom = 240.759 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 : 300817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300817 -514.81867 -514.81867 272.19682 -284.17239 89.938638 1010.8242 -514.81867 0 300900 -514.82382 -514.82382 -4.4630383 -49.178055 35.084681 0.70425927 -514.82382 0 301000 -514.82396 -514.82396 29.410351 50.933143 -16.991723 54.289632 -514.82396 0 301100 -514.82402 -514.82402 -7.5119561 -3.9279049 -9.6478099 -8.9601536 -514.82402 0 301200 -514.82402 -514.82402 0.011631849 -0.0045433816 0.030443786 0.0089951418 -514.82402 0 301300 -514.82402 -514.82402 0.00067384523 -0.0072527898 0.0093498575 -7.5532014e-05 -514.82402 0 301349 -514.82402 -514.82402 -3.5748387e-05 -0.00020453461 -0.00042788148 0.00052517093 -514.82402 0 Loop time of 1.03041 on 1 procs for 532 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.818670155 -514.824015799 -514.824015799 Force two-norm initial, final = 0.884804 5.75625e-07 Force max component initial, final = 0.799244 4.15213e-07 Final line search alpha, max atom move = 1 4.15213e-07 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81848 | 0.81848 | 0.81848 | 0.0 | 79.43 Neigh | 0.11473 | 0.11473 | 0.11473 | 0.0 | 11.13 Comm | 0.028181 | 0.028181 | 0.028181 | 0.0 | 2.73 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.06 Other | | 0.0682 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27916 ave 27916 max 27916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27916 Ave neighs/atom = 240.655 Neighbor list builds = 160 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 : 301349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301349 -514.65119 -514.65119 323.67244 -191.69713 104.49298 1058.2215 -514.65119 0 301400 -514.65673 -514.65673 51.145148 55.446549 55.018424 42.97047 -514.65673 0 301500 -514.65711 -514.65711 -0.67283714 -0.092131776 -2.8199995 0.89361989 -514.65711 0 301600 -514.65712 -514.65712 0.020567594 0.011156697 0.021012754 0.02953333 -514.65712 0 301700 -514.65712 -514.65712 0.017314552 0.0068344974 0.022494666 0.022614493 -514.65712 0 301800 -514.65712 -514.65712 -2.7578269e-06 7.5962333e-05 -2.2746245e-05 -6.1489569e-05 -514.65712 0 301844 -514.65712 -514.65712 9.7422813e-05 0.00010840098 9.841315e-05 8.5454305e-05 -514.65712 0 Loop time of 0.904192 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 = -514.651187316 -514.657115269 -514.657115269 Force two-norm initial, final = 0.905192 1.3493e-07 Force max component initial, final = 0.837059 8.57977e-08 Final line search alpha, max atom move = 1 8.57977e-08 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76226 | 0.76226 | 0.76226 | 0.0 | 84.30 Neigh | 0.054554 | 0.054554 | 0.054554 | 0.0 | 6.03 Comm | 0.023039 | 0.023039 | 0.023039 | 0.0 | 2.55 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.07 Other | | 0.06362 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27896 ave 27896 max 27896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27896 Ave neighs/atom = 240.483 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 : 301844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301844 -514.50571 -514.50571 351.2411 -84.54316 102.61996 1035.6465 -514.50571 0 301900 -514.5113 -514.5113 -83.806693 -105.56273 -29.789064 -116.06829 -514.5113 0 302000 -514.51153 -514.51153 -6.211875 -4.5181808 -5.0134663 -9.1039779 -514.51153 0 302100 -514.51153 -514.51153 0.16638197 2.1958432 0.037608857 -1.7343062 -514.51153 0 302200 -514.51153 -514.51153 -0.049797304 0.1757475 -0.17461325 -0.15052617 -514.51153 0 302300 -514.51153 -514.51153 -0.0079706536 -0.074583787 0.082979458 -0.032307632 -514.51153 0 302303 -514.51153 -514.51153 0.021797815 -0.083521591 0.066642854 0.08227218 -514.51153 0 Loop time of 0.825212 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 = -514.505705525 -514.511529972 -514.511529972 Force two-norm initial, final = 0.872711 0.000108656 Force max component initial, final = 0.819612 6.61388e-05 Final line search alpha, max atom move = 1 6.61388e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69045 | 0.69045 | 0.69045 | 0.0 | 83.67 Neigh | 0.055555 | 0.055555 | 0.055555 | 0.0 | 6.73 Comm | 0.021357 | 0.021357 | 0.021357 | 0.0 | 2.59 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.06 Other | | 0.0572 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27882 ave 27882 max 27882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27882 Ave neighs/atom = 240.362 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 : 302303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302303 -514.38847 -514.38847 347.43985 12.844508 87.33076 942.14427 -514.38847 0 302400 -514.3934 -514.3934 -11.333292 -31.154376 -4.7758347 1.9303335 -514.3934 0 302500 -514.39343 -514.39343 -3.7381785 16.73309 -7.4675274 -20.480098 -514.39343 0 302600 -514.39344 -514.39344 0.028768957 -0.13720177 0.51437441 -0.29086577 -514.39344 0 302700 -514.39344 -514.39344 -0.2223254 -0.18263695 -0.28833196 -0.19600729 -514.39344 0 302800 -514.39344 -514.39344 -0.033129244 -0.023050886 -0.046653882 -0.029682963 -514.39344 0 302816 -514.39344 -514.39344 0.00230087 -0.0091999518 0.021094928 -0.0049923664 -514.39344 0 Loop time of 0.970535 on 1 procs for 513 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.388472511 -514.393441852 -514.393441852 Force two-norm initial, final = 0.788771 3.42355e-05 Force max component initial, final = 0.746034 1.67132e-05 Final line search alpha, max atom move = 1 1.67132e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78708 | 0.78708 | 0.78708 | 0.0 | 81.10 Neigh | 0.09026 | 0.09026 | 0.09026 | 0.0 | 9.30 Comm | 0.026179 | 0.026179 | 0.026179 | 0.0 | 2.70 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.06 Other | | 0.0663 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27844 ave 27844 max 27844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27844 Ave neighs/atom = 240.034 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 : 302816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302816 -514.30192 -514.30192 307.99122 76.514723 64.174835 783.28409 -514.30192 0 302900 -514.30537 -514.30537 -65.703512 -33.360143 -92.238007 -71.512385 -514.30537 0 303000 -514.30544 -514.30544 -4.1555661 -5.4759646 0.37883282 -7.3695664 -514.30544 0 303100 -514.30545 -514.30545 -2.9328898 -5.5897014 -5.9428572 2.7338892 -514.30545 0 303200 -514.30545 -514.30545 -0.49893037 -0.71120075 -0.45080185 -0.3347885 -514.30545 0 303300 -514.30545 -514.30545 -0.010173857 -0.0011441332 -0.011425851 -0.017951588 -514.30545 0 303400 -514.30545 -514.30545 -6.0339875e-05 0.00030972246 -0.00085239237 0.00036165028 -514.30545 0 303500 -514.30545 -514.30545 -1.1597511e-05 -2.1905249e-05 2.8093352e-05 -4.0980635e-05 -514.30545 0 303578 -514.30545 -514.30545 -3.4746961e-07 -4.4930456e-07 -2.2504799e-07 -3.6805629e-07 -514.30545 0 Loop time of 1.37461 on 1 procs for 762 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.301915463 -514.305446058 -514.305446058 Force two-norm initial, final = 0.656183 1.61471e-09 Force max component initial, final = 0.620598 3.56151e-10 Final line search alpha, max atom move = 1 3.56151e-10 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1737 | 1.1737 | 1.1737 | 0.0 | 85.39 Neigh | 0.06613 | 0.06613 | 0.06613 | 0.0 | 4.81 Comm | 0.034828 | 0.034828 | 0.034828 | 0.0 | 2.53 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00097704 | 0.00097704 | 0.00097704 | 0.0 | 0.07 Other | | 0.09878 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27812 ave 27812 max 27812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27812 Ave neighs/atom = 239.759 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 : 303578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303578 -514.24564 -514.24564 235.39871 93.52118 40.470614 572.20434 -514.24564 0 303600 -514.24712 -514.24712 -98.745582 -98.416179 -107.21468 -90.605885 -514.24712 0 303700 -514.24754 -514.24754 2.1569509 3.3067371 1.9455705 1.2185452 -514.24754 0 303800 -514.24755 -514.24755 1.4172434 -0.19056812 1.6757772 2.7665211 -514.24755 0 303900 -514.24755 -514.24755 0.78130062 -1.0066603 1.5429295 1.8076327 -514.24755 0 304000 -514.24755 -514.24755 -0.20375994 -0.27327144 -0.049235515 -0.28877286 -514.24755 0 304094 -514.24755 -514.24755 0.00024052724 -0.0030173784 0.0018635066 0.0018754535 -514.24755 0 Loop time of 0.919001 on 1 procs for 516 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.245635262 -514.247546702 -514.247546702 Force two-norm initial, final = 0.481311 5.13018e-06 Force max component initial, final = 0.453596 2.39274e-06 Final line search alpha, max atom move = 1 2.39274e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7933 | 0.7933 | 0.7933 | 0.0 | 86.32 Neigh | 0.03502 | 0.03502 | 0.03502 | 0.0 | 3.81 Comm | 0.022862 | 0.022862 | 0.022862 | 0.0 | 2.49 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.07 Other | | 0.06708 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27798 ave 27798 max 27798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27798 Ave neighs/atom = 239.638 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 : 304094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304094 -514.21806 -514.21806 139.33238 72.443007 18.531595 327.02255 -514.21806 0 304100 -514.21834 -514.21834 4.4141403 16.745791 15.290102 -18.793472 -514.21834 0 304200 -514.21867 -514.21867 3.5689193 6.4873637 2.8586749 1.3607192 -514.21867 0 304300 -514.21867 -514.21867 1.0504075 1.9800372 1.5254079 -0.35422276 -514.21867 0 304400 -514.21867 -514.21867 0.50461462 0.1434248 -0.32705288 1.6974719 -514.21867 0 304500 -514.21867 -514.21867 -0.38429549 -0.34456696 -0.54371001 -0.26460949 -514.21867 0 304600 -514.21867 -514.21867 -0.2256499 -0.40134722 -0.15940573 -0.11619676 -514.21867 0 304700 -514.21867 -514.21867 -0.036790556 -0.059646119 -0.035355142 -0.015370409 -514.21867 0 304800 -514.21867 -514.21867 0.10343137 0.10081592 0.11287902 0.096599166 -514.21867 0 304817 -514.21867 -514.21867 -0.0069023528 0.026690747 0.011664737 -0.059062543 -514.21867 0 Loop time of 1.26128 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 = -514.218058653 -514.218673768 -514.218673768 Force two-norm initial, final = 0.276483 5.25322e-05 Force max component initial, final = 0.259341 4.68404e-05 Final line search alpha, max atom move = 1 4.68404e-05 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0992 | 1.0992 | 1.0992 | 0.0 | 87.15 Neigh | 0.039354 | 0.039354 | 0.039354 | 0.0 | 3.12 Comm | 0.030562 | 0.030562 | 0.030562 | 0.0 | 2.42 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00092673 | 0.00092673 | 0.00092673 | 0.0 | 0.07 Other | | 0.09105 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27800 ave 27800 max 27800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27800 Ave neighs/atom = 239.655 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 : 304817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304817 -514.21774 -514.21774 25.751975 18.824978 -4.7502535 63.181199 -514.21774 0 304900 -514.21778 -514.21778 -6.8832933 -6.129323 -11.759061 -2.7614961 -514.21778 0 305000 -514.21778 -514.21778 1.7208925 5.6811602 2.8484146 -3.3668973 -514.21778 0 305100 -514.21778 -514.21778 0.0042124898 -0.047527313 -0.0038176648 0.063982448 -514.21778 0 305200 -514.21778 -514.21778 1.0606306e-06 6.1161265e-05 -5.6378502e-05 -1.6008706e-06 -514.21778 0 305300 -514.21778 -514.21778 1.8673094e-08 7.5592514e-08 1.5222031e-07 -1.7179354e-07 -514.21778 0 305360 -514.21778 -514.21778 -4.0092827e-09 -8.3321228e-10 -8.0170675e-09 -3.1775684e-09 -514.21778 0 Loop time of 0.928904 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 = -514.217741274 -514.217783937 -514.217783937 Force two-norm initial, final = 0.0559825 9.86651e-12 Force max component initial, final = 0.0501169 6.3596e-12 Final line search alpha, max atom move = 1 6.3596e-12 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82491 | 0.82491 | 0.82491 | 0.0 | 88.80 Neigh | 0.012273 | 0.012273 | 0.012273 | 0.0 | 1.32 Comm | 0.022051 | 0.022051 | 0.022051 | 0.0 | 2.37 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.01 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.07 Other | | 0.0689 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27792 ave 27792 max 27792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27792 Ave neighs/atom = 239.586 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 : 305360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305360 -514.24417 -514.24417 -90.055433 -42.484257 -27.768174 -199.91387 -514.24417 0 305400 -514.24449 -514.24449 -94.734851 -50.631027 -166.61411 -66.95942 -514.24449 0 305500 -514.24453 -514.24453 -0.70503836 0.7042882 -4.8995714 2.0801681 -514.24453 0 305600 -514.24453 -514.24453 0.42155534 1.1400226 -1.6350322 1.7596757 -514.24453 0 305700 -514.24454 -514.24454 1.0584771 1.6344841 2.1410923 -0.60014501 -514.24454 0 305800 -514.24454 -514.24454 -0.44318311 -0.38099407 -0.59201979 -0.35653546 -514.24454 0 305900 -514.24454 -514.24454 -0.025285538 -0.072041993 -0.0067308605 0.0029162401 -514.24454 0 305909 -514.24454 -514.24454 0.040824185 0.093448517 0.021185314 0.0078387236 -514.24454 0 Loop time of 0.972689 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 = -514.244167787 -514.244536428 -514.244536428 Force two-norm initial, final = 0.176258 9.05473e-05 Force max component initial, final = 0.158582 7.41181e-05 Final line search alpha, max atom move = 1 7.41181e-05 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83987 | 0.83987 | 0.83987 | 0.0 | 86.34 Neigh | 0.038002 | 0.038002 | 0.038002 | 0.0 | 3.91 Comm | 0.023905 | 0.023905 | 0.023905 | 0.0 | 2.46 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.06 Other | | 0.07016 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27821 ave 27821 max 27821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27821 Ave neighs/atom = 239.836 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 : 305909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305909 -514.29791 -514.29791 -194.06859 -84.489118 -48.663234 -449.05343 -514.29791 0 306000 -514.29937 -514.29937 -1.5599247 -9.3338914 4.9913303 -0.33721297 -514.29937 0 306100 -514.29938 -514.29938 -1.639816 1.370617 -3.9250053 -2.3650597 -514.29938 0 306200 -514.29938 -514.29938 1.4069268 2.0140049 0.23473716 1.9720382 -514.29938 0 306300 -514.29938 -514.29938 -0.67919696 -0.30969713 -0.51652754 -1.2113662 -514.29938 0 306400 -514.29938 -514.29938 -0.0077807763 -0.10937318 0.062640369 0.023390486 -514.29938 0 306500 -514.29938 -514.29938 0.10637647 0.1867629 0.043630458 0.088736055 -514.29938 0 306600 -514.29938 -514.29938 -0.01270302 0.032954894 0.026691462 -0.097755417 -514.29938 0 306700 -514.29938 -514.29938 -6.749902e-05 -7.4491499e-05 -7.1979376e-05 -5.6026183e-05 -514.29938 0 306796 -514.29938 -514.29938 -4.1784793e-07 -1.4578556e-06 -2.0296937e-07 4.0728115e-07 -514.29938 0 Loop time of 1.53564 on 1 procs for 887 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.297911921 -514.299377734 -514.299377734 Force two-norm initial, final = 0.386341 2.38945e-09 Force max component initial, final = 0.356154 1.15593e-09 Final line search alpha, max atom move = 1 1.15593e-09 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3398 | 1.3398 | 1.3398 | 0.0 | 87.25 Neigh | 0.045083 | 0.045083 | 0.045083 | 0.0 | 2.94 Comm | 0.037482 | 0.037482 | 0.037482 | 0.0 | 2.44 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.02 Modify | 0.00099969 | 0.00099969 | 0.00099969 | 0.0 | 0.07 Other | | 0.112 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27847 ave 27847 max 27847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27847 Ave neighs/atom = 240.06 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 : 306796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306796 -514.38012 -514.38012 -283.51702 -97.981461 -70.048731 -682.52088 -514.38012 0 306800 -514.3815 -514.3815 -764.09374 -835.46378 -1039.8699 -416.94754 -514.3815 0 306900 -514.38315 -514.38315 -4.4563968 -9.1422236 -7.7436659 3.516699 -514.38315 0 307000 -514.38318 -514.38318 1.4194677 1.4713586 1.4000749 1.3869696 -514.38318 0 307100 -514.38318 -514.38318 -0.21021819 -0.068562952 -0.009303594 -0.55278803 -514.38318 0 307200 -514.38318 -514.38318 -0.0011443827 -0.0035191316 0.0032103926 -0.003124409 -514.38318 0 307233 -514.38318 -514.38318 2.1021849e-05 -7.4970326e-05 0.00029106472 -0.00015302885 -514.38318 0 Loop time of 0.776121 on 1 procs for 437 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.380123468 -514.383179913 -514.383179913 Force two-norm initial, final = 0.580324 6.74502e-07 Force max component initial, final = 0.54114 2.30665e-07 Final line search alpha, max atom move = 1 2.30665e-07 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63722 | 0.63722 | 0.63722 | 0.0 | 82.10 Neigh | 0.065197 | 0.065197 | 0.065197 | 0.0 | 8.40 Comm | 0.020547 | 0.020547 | 0.020547 | 0.0 | 2.65 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 0.07 Other | | 0.0525 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27876 ave 27876 max 27876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27876 Ave neighs/atom = 240.31 Neighbor list builds = 95 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 307233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307233 -514.49179 -514.49179 -352.28754 -73.394468 -92.288922 -891.17922 -514.49179 0 307300 -514.49619 -514.49619 10.30203 -48.320197 108.54818 -29.321892 -514.49619 0 307400 -514.49653 -514.49653 -0.36186808 -5.0863238 -3.3500147 7.3507342 -514.49653 0 307500 -514.49654 -514.49654 -0.38681785 -0.70964708 -0.021419787 -0.4293867 -514.49654 0 307600 -514.49654 -514.49654 0.021708647 0.024417856 0.018013975 0.022694109 -514.49654 0 307700 -514.49654 -514.49654 0.00061614249 0.0006093155 0.00082798066 0.00041113133 -514.49654 0 307800 -514.49654 -514.49654 6.2993827e-06 3.3377593e-06 6.745516e-06 8.8148728e-06 -514.49654 0 307900 -514.49654 -514.49654 2.6112676e-07 4.4351067e-07 3.8918008e-07 -4.9310467e-08 -514.49654 0 307989 -514.49654 -514.49654 7.0793912e-09 1.4064938e-09 1.0482582e-09 1.8783422e-08 -514.49654 0 Loop time of 1.36138 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 = -514.491785687 -514.496537927 -514.496537927 Force two-norm initial, final = 0.750914 1.74205e-11 Force max component initial, final = 0.706244 1.48847e-11 Final line search alpha, max atom move = 1 1.48847e-11 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1504 | 1.1504 | 1.1504 | 0.0 | 84.50 Neigh | 0.077862 | 0.077862 | 0.077862 | 0.0 | 5.72 Comm | 0.035078 | 0.035078 | 0.035078 | 0.0 | 2.58 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00091386 | 0.00091386 | 0.00091386 | 0.0 | 0.07 Other | | 0.09695 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27887 ave 27887 max 27887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27887 Ave neighs/atom = 240.405 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 : 307989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307989 -514.63216 -514.63216 -392.8381 -13.161669 -109.77303 -1055.5796 -514.63216 0 308000 -514.63627 -514.63627 -52.037273 -102.81321 -50.92841 -2.370198 -514.63627 0 308100 -514.63822 -514.63822 57.28909 80.970973 59.35075 31.545546 -514.63822 0 308200 -514.63825 -514.63825 -0.93783546 -8.3477747 1.9050967 3.6291716 -514.63825 0 308300 -514.63825 -514.63825 0.16002208 -0.19921356 0.075842193 0.6034376 -514.63825 0 308400 -514.63825 -514.63825 -0.018898924 -0.038005189 -0.04103765 0.022346065 -514.63825 0 308500 -514.63825 -514.63825 1.5260812e-05 -1.589122e-06 -6.9571525e-05 0.00011694308 -514.63825 0 308600 -514.63825 -514.63825 -1.6431128e-06 5.5879144e-06 -1.368665e-05 3.1693973e-06 -514.63825 0 308700 -514.63825 -514.63825 -9.548709e-09 -5.2596344e-08 2.4022319e-08 -7.210224e-11 -514.63825 0 308800 -514.63825 -514.63825 -1.4505846e-07 -1.7748937e-07 -7.7533785e-08 -1.8015222e-07 -514.63825 0 308861 -514.63825 -514.63825 -4.3913292e-09 -2.6843457e-08 -4.4462044e-09 1.8115674e-08 -514.63825 0 Loop time of 1.52343 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 = -514.632163801 -514.638249308 -514.638249308 Force two-norm initial, final = 0.88503 2.96813e-11 Force max component initial, final = 0.836065 2.12486e-11 Final line search alpha, max atom move = 1 2.12486e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3011 | 1.3011 | 1.3011 | 0.0 | 85.41 Neigh | 0.073765 | 0.073765 | 0.073765 | 0.0 | 4.84 Comm | 0.038607 | 0.038607 | 0.038607 | 0.0 | 2.53 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.02 Modify | 0.0011053 | 0.0011053 | 0.0011053 | 0.0 | 0.07 Other | | 0.1086 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27914 ave 27914 max 27914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27914 Ave neighs/atom = 240.638 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 : 308861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308861 -514.79717 -514.79717 -399.37202 74.141141 -116.42095 -1155.8362 -514.79717 0 308900 -514.80312 -514.80312 -105.85977 -198.60985 -69.894922 -49.074542 -514.80312 0 309000 -514.80383 -514.80383 0.54476567 -1.6850162 -3.241212 6.5605252 -514.80383 0 309100 -514.80384 -514.80384 1.3866717 -0.97626763 -3.1762582 8.3125408 -514.80384 0 309200 -514.80385 -514.80385 1.199099 2.2241912 1.4595239 -0.086418201 -514.80385 0 309300 -514.80385 -514.80385 0.013020695 -0.00050231251 0.011114424 0.028449973 -514.80385 0 309400 -514.80385 -514.80385 0.0023594105 -0.0002681783 0.00074239784 0.0066040119 -514.80385 0 309500 -514.80385 -514.80385 0.00052975287 0.00055821651 0.00057438675 0.00045665535 -514.80385 0 309600 -514.80385 -514.80385 2.8246438e-05 4.5491971e-05 4.3418993e-05 -4.1716502e-06 -514.80385 0 309700 -514.80385 -514.80385 -2.6893349e-08 -3.017653e-08 -2.2233587e-07 1.7183236e-07 -514.80385 0 309745 -514.80385 -514.80385 4.9640548e-08 2.3867999e-08 6.1496559e-08 6.3557087e-08 -514.80385 0 Loop time of 1.5712 on 1 procs for 884 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.797168063 -514.803845636 -514.803845636 Force two-norm initial, final = 0.96929 7.32988e-11 Force max component initial, final = 0.914942 5.03119e-11 Final line search alpha, max atom move = 1 5.03119e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3515 | 1.3515 | 1.3515 | 0.0 | 86.01 Neigh | 0.064641 | 0.064641 | 0.064641 | 0.0 | 4.11 Comm | 0.039166 | 0.039166 | 0.039166 | 0.0 | 2.49 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.0010793 | 0.0010793 | 0.0010793 | 0.0 | 0.07 Other | | 0.1146 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27926 ave 27926 max 27926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27926 Ave neighs/atom = 240.741 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 : 309745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309745 -514.97868 -514.97868 -372.1097 170.79112 -107.76189 -1179.3583 -514.97868 0 309800 -514.9849 -514.9849 -27.593001 -25.78203 39.796054 -96.793028 -514.9849 0 309900 -514.98508 -514.98508 0.65157862 4.6379853 8.0246724 -10.707922 -514.98508 0 310000 -514.98509 -514.98509 -1.0139697 -0.34310001 -0.042029858 -2.6567792 -514.98509 0 310100 -514.98509 -514.98509 0.023384867 0.019749746 0.020599499 0.029805355 -514.98509 0 310200 -514.98509 -514.98509 0.0077913117 0.013058054 0.00071233228 0.009603549 -514.98509 0 310300 -514.98509 -514.98509 -4.3388708e-05 -4.3785676e-06 -7.2083839e-05 -5.3703718e-05 -514.98509 0 310329 -514.98509 -514.98509 -3.4680649e-07 -8.5195006e-06 2.7220811e-05 -1.974173e-05 -514.98509 0 Loop time of 1.08492 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 = -514.978680546 -514.985091796 -514.985091796 Force two-norm initial, final = 0.99507 2.77163e-08 Force max component initial, final = 0.93305 2.15271e-08 Final line search alpha, max atom move = 1 2.15271e-08 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88896 | 0.88896 | 0.88896 | 0.0 | 81.94 Neigh | 0.090644 | 0.090644 | 0.090644 | 0.0 | 8.35 Comm | 0.028773 | 0.028773 | 0.028773 | 0.0 | 2.65 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00070667 | 0.00070667 | 0.00070667 | 0.0 | 0.07 Other | | 0.07569 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27926 ave 27926 max 27926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27926 Ave neighs/atom = 240.741 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 : 310329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310329 -515.16519 -515.16519 -323.12115 246.66232 -85.392512 -1130.6332 -515.16519 0 310400 -515.1704 -515.1704 4.3828156 -0.54920108 -12.588073 26.28572 -515.1704 0 310500 -515.17067 -515.17067 3.1833837 -4.2221906 7.3558342 6.4165074 -515.17067 0 310600 -515.17068 -515.17068 -0.15696749 -0.23603583 -0.47771291 0.24284627 -515.17068 0 310700 -515.17068 -515.17068 0.099542913 0.0054806398 0.24255421 0.050593891 -515.17068 0 310800 -515.17068 -515.17068 -0.0011776881 -0.020208566 -0.0084953856 0.025170887 -515.17068 0 310900 -515.17068 -515.17068 -0.0011046532 -0.0035661869 -8.171339e-07 0.00025304431 -515.17068 0 310941 -515.17068 -515.17068 0.0011872984 -0.0049177212 0.001541687 0.0069379295 -515.17068 0 Loop time of 1.0821 on 1 procs for 612 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.165185476 -515.170676263 -515.170676263 Force two-norm initial, final = 0.963728 6.89699e-06 Force max component initial, final = 0.894079 5.48703e-06 Final line search alpha, max atom move = 1 5.48703e-06 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90838 | 0.90838 | 0.90838 | 0.0 | 83.95 Neigh | 0.069319 | 0.069319 | 0.069319 | 0.0 | 6.41 Comm | 0.027881 | 0.027881 | 0.027881 | 0.0 | 2.58 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.07 Other | | 0.07562 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27932 ave 27932 max 27932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27932 Ave neighs/atom = 240.793 Neighbor list builds = 103 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310941 -515.34365 -515.34365 -271.61183 269.9957 -57.277519 -1027.5537 -515.34365 0 311000 -515.34772 -515.34772 -14.403731 21.6832 -17.221421 -47.672973 -515.34772 0 311100 -515.34789 -515.34789 -0.96728754 -11.121161 7.3629726 0.85632572 -515.34789 0 311200 -515.3479 -515.3479 0.93377393 -1.3409982 5.0748292 -0.93250923 -515.3479 0 311300 -515.3479 -515.3479 0.19733959 0.69452071 -0.35500622 0.25250428 -515.3479 0 311400 -515.3479 -515.3479 -0.27829194 -0.26686304 -0.24474374 -0.32326904 -515.3479 0 311500 -515.3479 -515.3479 -0.0079159196 0.14778437 -0.10399899 -0.067533141 -515.3479 0 311560 -515.3479 -515.3479 0.0024311738 -0.017961936 0.039968815 -0.014713358 -515.3479 0 Loop time of 1.10599 on 1 procs for 619 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.343648981 -515.347900493 -515.347900493 Force two-norm initial, final = 0.882489 3.8279e-05 Force max component initial, final = 0.812259 3.15874e-05 Final line search alpha, max atom move = 1 3.15874e-05 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91646 | 0.91646 | 0.91646 | 0.0 | 82.86 Neigh | 0.083045 | 0.083045 | 0.083045 | 0.0 | 7.51 Comm | 0.029192 | 0.029192 | 0.029192 | 0.0 | 2.64 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.07 Other | | 0.0764 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27920 ave 27920 max 27920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27920 Ave neighs/atom = 240.69 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 : 311560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311560 -515.50143 -515.50143 -223.02088 233.46515 -23.140569 -879.38724 -515.50143 0 311600 -515.50418 -515.50418 -6.4449366 -8.9259229 -9.6320638 -0.7768232 -515.50418 0 311700 -515.50435 -515.50435 -1.7133373 -3.4011656 2.4597091 -4.1985553 -515.50435 0 311800 -515.50436 -515.50436 0.040920424 1.2800438 0.23673193 -1.3940145 -515.50436 0 311900 -515.50436 -515.50436 0.00028679772 0.001098741 -0.0022069537 0.0019686058 -515.50436 0 312000 -515.50436 -515.50436 -2.8476904e-05 -3.0948506e-05 -2.7035136e-05 -2.7447069e-05 -515.50436 0 312100 -515.50436 -515.50436 7.4007712e-08 -5.7916778e-08 8.6111079e-08 1.9382883e-07 -515.50436 0 312119 -515.50436 -515.50436 -2.4649399e-08 -1.5476301e-08 -2.7384939e-08 -3.1086956e-08 -515.50436 0 Loop time of 0.98233 on 1 procs for 559 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.501429252 -515.504356987 -515.504356987 Force two-norm initial, final = 0.754233 4.27963e-11 Force max component initial, final = 0.694935 2.457e-11 Final line search alpha, max atom move = 1 2.457e-11 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84136 | 0.84136 | 0.84136 | 0.0 | 85.65 Neigh | 0.044163 | 0.044163 | 0.044163 | 0.0 | 4.50 Comm | 0.024838 | 0.024838 | 0.024838 | 0.0 | 2.53 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.07 Other | | 0.07116 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27920 ave 27920 max 27920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27920 Ave neighs/atom = 240.69 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 : 312119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312119 -515.62756 -515.62756 -178.07432 142.71029 17.95522 -694.88847 -515.62756 0 312200 -515.62925 -515.62925 13.334113 20.494403 -8.1507753 27.65871 -515.62925 0 312300 -515.62928 -515.62928 0.27907902 -7.7496129 10.436813 -1.8499625 -515.62928 0 312400 -515.62928 -515.62928 -1.1253259 0.042504506 -0.51128485 -2.9071972 -515.62928 0 312500 -515.62928 -515.62928 -0.49798697 -0.50605744 -0.33182014 -0.65608333 -515.62928 0 312600 -515.62928 -515.62928 0.0047458285 0.013408838 -0.010970154 0.011798801 -515.62928 0 312700 -515.62928 -515.62928 0.00068554021 0.00053884748 0.00060942121 0.00090835193 -515.62928 0 312724 -515.62928 -515.62928 2.3107079e-05 1.7193109e-05 3.6153152e-05 1.5974976e-05 -515.62928 0 Loop time of 1.06159 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 = -515.627558929 -515.62927809 -515.62927809 Force two-norm initial, final = 0.58792 8.10245e-08 Force max component initial, final = 0.549017 2.85599e-08 Final line search alpha, max atom move = 1 2.85599e-08 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90962 | 0.90962 | 0.90962 | 0.0 | 85.68 Neigh | 0.047378 | 0.047378 | 0.047378 | 0.0 | 4.46 Comm | 0.026594 | 0.026594 | 0.026594 | 0.0 | 2.51 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.02 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.07 Other | | 0.0771 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27918 ave 27918 max 27918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27918 Ave neighs/atom = 240.672 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 : 312724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312724 -515.71392 -515.71392 -137.27151 11.039058 64.625318 -487.4789 -515.71392 0 312800 -515.71468 -515.71468 6.413243 30.593048 11.627262 -22.980582 -515.71468 0 312900 -515.71471 -515.71471 -0.33122379 -0.35411237 -1.2083499 0.56879086 -515.71471 0 313000 -515.71471 -515.71471 0.84392052 0.91116375 0.57407046 1.0465274 -515.71471 0 313100 -515.71471 -515.71471 -0.1148202 -0.11024397 -0.070181633 -0.16403499 -515.71471 0 313200 -515.71471 -515.71471 0.001989908 0.01314431 -0.027147811 0.019973225 -515.71471 0 313247 -515.71471 -515.71471 -0.026044088 -0.034844574 -0.017442981 -0.025844708 -515.71471 0 Loop time of 0.94406 on 1 procs for 523 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 = -515.713921572 -515.714709941 -515.714709941 Force two-norm initial, final = 0.406843 3.70738e-05 Force max component initial, final = 0.385088 2.75214e-05 Final line search alpha, max atom move = 1 2.75214e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78832 | 0.78832 | 0.78832 | 0.0 | 83.50 Neigh | 0.063964 | 0.063964 | 0.063964 | 0.0 | 6.78 Comm | 0.024569 | 0.024569 | 0.024569 | 0.0 | 2.60 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.07 Other | | 0.06645 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27908 ave 27908 max 27908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27908 Ave neighs/atom = 240.586 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 : 313247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313247 -515.75612 -515.75612 -99.696816 -141.25295 114.06487 -271.90236 -515.75612 0 313300 -515.75632 -515.75632 -5.0981081 26.403984 -19.637238 -22.06107 -515.75632 0 313400 -515.75634 -515.75634 5.8010141 2.1780514 6.7045998 8.520391 -515.75634 0 313500 -515.75634 -515.75634 -0.53426162 -2.2991931 0.72528152 -0.028873272 -515.75634 0 313600 -515.75634 -515.75634 0.34227421 -4.4712808 0.86870694 4.6293965 -515.75634 0 313700 -515.75634 -515.75634 0.037798364 0.038781968 0.033461503 0.041151623 -515.75634 0 313800 -515.75634 -515.75634 -0.00017531888 7.7748909e-05 -0.00049625022 -0.00010745534 -515.75634 0 313900 -515.75634 -515.75634 -1.0096976e-05 4.776924e-05 -6.0991429e-05 -1.7068739e-05 -515.75634 0 314000 -515.75634 -515.75634 5.6363107e-07 7.0116381e-07 3.966974e-07 5.9303199e-07 -515.75634 0 314100 -515.75634 -515.75634 -1.2238345e-08 -3.8740124e-09 -1.5337667e-08 -1.7503355e-08 -515.75634 0 314200 -515.75634 -515.75634 -3.4798813e-08 -5.6694771e-08 -5.9680773e-09 -4.173359e-08 -515.75634 0 314220 -515.75634 -515.75634 4.3968656e-09 3.3617184e-09 1.3780069e-09 8.4508716e-09 -515.75634 0 Loop time of 1.64142 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 = -515.756117364 -515.756342194 -515.756342194 Force two-norm initial, final = 0.265661 1.03732e-11 Force max component initial, final = 0.214769 6.67532e-12 Final line search alpha, max atom move = 1 6.67532e-12 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.433 | 1.433 | 1.433 | 0.0 | 87.30 Neigh | 0.047772 | 0.047772 | 0.047772 | 0.0 | 2.91 Comm | 0.040041 | 0.040041 | 0.040041 | 0.0 | 2.44 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.0011358 | 0.0011358 | 0.0011358 | 0.0 | 0.07 Other | | 0.1192 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27929 ave 27929 max 27929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27929 Ave neighs/atom = 240.767 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 : 314220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314220 -515.75385 -515.75385 -62.13558 -289.13726 163.78409 -61.053568 -515.75385 0 314300 -515.75388 -515.75388 -0.81673828 -0.63605766 -0.39432698 -1.4198302 -515.75388 0 314400 -515.75388 -515.75388 0.83539734 1.1950804 0.12586273 1.1852489 -515.75388 0 314500 -515.75388 -515.75388 -0.12189222 0.087298776 -0.66485827 0.21188283 -515.75388 0 314600 -515.75388 -515.75388 -0.61473059 -0.71531917 -0.4331131 -0.69575949 -515.75388 0 314700 -515.75388 -515.75388 -7.9088833e-05 -0.0035085056 -0.00027047488 0.003541714 -515.75388 0 314717 -515.75388 -515.75388 0.00018184375 0.0024024587 0.00062759477 -0.0024845222 -515.75388 0 Loop time of 0.813333 on 1 procs for 497 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.753846281 -515.753882493 -515.753882493 Force two-norm initial, final = 0.267369 2.9523e-06 Force max component initial, final = 0.228367 1.96228e-06 Final line search alpha, max atom move = 1 1.96228e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72979 | 0.72979 | 0.72979 | 0.0 | 89.73 Neigh | 0.0025871 | 0.0025871 | 0.0025871 | 0.0 | 0.32 Comm | 0.019032 | 0.019032 | 0.019032 | 0.0 | 2.34 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.08 Other | | 0.06116 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27949 ave 27949 max 27949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27949 Ave neighs/atom = 240.94 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 : 314717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314717 -515.71079 -515.71079 -21.869687 -409.36241 209.9778 133.77555 -515.71079 0 314800 -515.71096 -515.71096 -0.13600884 0.1740421 0.61576861 -1.1978372 -515.71096 0 314900 -515.71096 -515.71096 0.76844352 0.64370668 1.0554014 0.60622253 -515.71096 0 315000 -515.71096 -515.71096 -0.065229954 0.10390446 -0.076772255 -0.22282207 -515.71096 0 315100 -515.71096 -515.71096 0.023423744 0.023918826 0.022069228 0.024283179 -515.71096 0 315200 -515.71096 -515.71096 -3.9599502e-06 6.2609105e-05 1.7967215e-05 -9.245617e-05 -515.71096 0 315300 -515.71096 -515.71096 2.7166451e-08 -1.0609196e-07 -3.7147876e-08 2.2473918e-07 -515.71096 0 315381 -515.71096 -515.71096 -4.1604795e-08 6.5562292e-09 -1.4019101e-08 -1.1735151e-07 -515.71096 0 Loop time of 1.11486 on 1 procs for 664 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.710791884 -515.710955539 -515.710955539 Force two-norm initial, final = 0.38239 9.47947e-11 Force max component initial, final = 0.323312 9.26774e-11 Final line search alpha, max atom move = 1 9.26774e-11 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99789 | 0.99789 | 0.99789 | 0.0 | 89.51 Neigh | 0.00511 | 0.00511 | 0.00511 | 0.0 | 0.46 Comm | 0.026553 | 0.026553 | 0.026553 | 0.0 | 2.38 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.07 Other | | 0.08437 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27955 ave 27955 max 27955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27955 Ave neighs/atom = 240.991 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 : 315381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315381 -515.63399 -515.63399 19.846753 -488.12175 244.98831 302.6737 -515.63399 0 315400 -515.63444 -515.63444 -21.268067 -20.370842 38.921769 -82.355129 -515.63444 0 315500 -515.63449 -515.63449 -0.33759377 -0.097336508 1.4471629 -2.3626077 -515.63449 0 315600 -515.63449 -515.63449 -1.2994247 -1.921991 0.52023617 -2.4965194 -515.63449 0 315700 -515.63449 -515.63449 -0.071966438 -0.34542281 0.010934381 0.11858911 -515.63449 0 315800 -515.63449 -515.63449 -0.0055726746 0.016180589 0.0064982929 -0.039396906 -515.63449 0 315870 -515.63449 -515.63449 -0.00094159086 -0.0027832643 0.001375678 -0.0014171863 -515.63449 0 Loop time of 0.86242 on 1 procs for 489 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.633990881 -515.634491487 -515.634491487 Force two-norm initial, final = 0.503247 2.8177e-06 Force max component initial, final = 0.385515 2.19879e-06 Final line search alpha, max atom move = 1 2.19879e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74803 | 0.74803 | 0.74803 | 0.0 | 86.74 Neigh | 0.028863 | 0.028863 | 0.028863 | 0.0 | 3.35 Comm | 0.021304 | 0.021304 | 0.021304 | 0.0 | 2.47 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 0.07 Other | | 0.06353 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27959 ave 27959 max 27959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27959 Ave neighs/atom = 241.026 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315870 -515.54945 -515.54945 136.1992 46.647183 -103.37298 465.32341 -515.54945 0 315900 -515.55015 -515.55015 -4.0831772 -81.646605 52.246679 17.150394 -515.55015 0 316000 -515.55022 -515.55022 -0.13320857 0.6470627 -1.7293843 0.68269587 -515.55022 0 316100 -515.55022 -515.55022 -0.038073383 -0.025997122 0.0054273894 -0.093650417 -515.55022 0 316200 -515.55022 -515.55022 -0.0017183458 -0.0010835738 0.0031965066 -0.0072679704 -515.55022 0 316235 -515.55022 -515.55022 0.00012151038 0.00011776629 0.0001344722 0.00011229265 -515.55022 0 Loop time of 0.656879 on 1 procs for 365 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.549451594 -515.550215892 -515.550215892 Force two-norm initial, final = 0.39731 8.01826e-07 Force max component initial, final = 0.367521 1.81491e-07 Final line search alpha, max atom move = 1 1.81491e-07 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56674 | 0.56674 | 0.56674 | 0.0 | 86.28 Neigh | 0.025021 | 0.025021 | 0.025021 | 0.0 | 3.81 Comm | 0.016397 | 0.016397 | 0.016397 | 0.0 | 2.50 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.08 Other | | 0.04812 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27959 ave 27959 max 27959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27959 Ave neighs/atom = 241.026 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 : 316235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316235 -515.43403 -515.43403 78.36487 -492.87077 215.108 512.85739 -515.43403 0 316300 -515.43526 -515.43526 -0.43359333 -0.58242704 -5.2995093 4.5811563 -515.43526 0 316400 -515.43528 -515.43528 -0.34233669 -1.4109395 1.0380137 -0.65408425 -515.43528 0 316500 -515.43528 -515.43528 -0.052722983 0.31381928 -0.65241699 0.18042876 -515.43528 0 316600 -515.43528 -515.43528 0.00026371606 -0.0077870554 0.0077697205 0.0008084831 -515.43528 0 316621 -515.43528 -515.43528 0.0001778675 0.010392218 -0.010402346 0.00054373013 -515.43528 0 Loop time of 0.664782 on 1 procs for 386 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.434033527 -515.435283566 -515.435283566 Force two-norm initial, final = 0.608007 1.19073e-05 Force max component initial, final = 0.405108 8.21664e-06 Final line search alpha, max atom move = 1 8.21664e-06 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57853 | 0.57853 | 0.57853 | 0.0 | 87.03 Neigh | 0.021069 | 0.021069 | 0.021069 | 0.0 | 3.17 Comm | 0.016302 | 0.016302 | 0.016302 | 0.0 | 2.45 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00042868 | 0.00042868 | 0.00042868 | 0.0 | 0.06 Other | | 0.04836 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27943 ave 27943 max 27943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27943 Ave neighs/atom = 240.888 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 : 316621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316621 -515.30753 -515.30753 126.10064 -458.86621 220.94894 616.21919 -515.30753 0 316700 -515.30923 -515.30923 -1.1426685 1.5527478 12.85804 -17.838793 -515.30923 0 316800 -515.30924 -515.30924 -1.4465509 -1.5918362 -1.9552792 -0.79253743 -515.30924 0 316900 -515.30924 -515.30924 0.028452396 -0.19323718 0.07938529 0.19920908 -515.30924 0 316987 -515.30924 -515.30924 0.0005947661 -0.0061590477 -0.0094070294 0.017350375 -515.30924 0 Loop time of 0.629059 on 1 procs for 366 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.307534525 -515.309237567 -515.309237567 Force two-norm initial, final = 0.65694 1.74155e-05 Force max component initial, final = 0.486801 1.37049e-05 Final line search alpha, max atom move = 1 1.37049e-05 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53767 | 0.53767 | 0.53767 | 0.0 | 85.47 Neigh | 0.030407 | 0.030407 | 0.030407 | 0.0 | 4.83 Comm | 0.01581 | 0.01581 | 0.01581 | 0.0 | 2.51 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.01 Modify | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 0.07 Other | | 0.04468 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 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 : 316987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316987 -515.18111 -515.18111 173.69434 -376.03678 211.92548 685.19432 -515.18111 0 317000 -515.18273 -515.18273 122.74871 259.855 -33.447639 141.83877 -515.18273 0 317100 -515.18311 -515.18311 17.87072 17.028843 24.730416 11.8529 -515.18311 0 317200 -515.18311 -515.18311 0.36945585 1.0452148 1.1346588 -1.0715061 -515.18311 0 317300 -515.18311 -515.18311 0.30461626 1.8649066 0.16116774 -1.1122255 -515.18311 0 317400 -515.18311 -515.18311 0.036516153 0.050485474 0.073793109 -0.014730124 -515.18311 0 317500 -515.18311 -515.18311 -0.0084698391 -0.0093688278 -0.0182021 0.0021614101 -515.18311 0 317600 -515.18311 -515.18311 -3.7647118e-06 -5.4387675e-05 -8.489749e-06 5.1583289e-05 -515.18311 0 317700 -515.18311 -515.18311 -1.4005154e-08 -3.3017272e-07 -1.0092092e-07 3.8907818e-07 -515.18311 0 317783 -515.18311 -515.18311 7.6775787e-09 6.8925155e-09 5.3504183e-09 1.0789802e-08 -515.18311 0 Loop time of 1.34688 on 1 procs for 796 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.181105764 -515.183109336 -515.183109336 Force two-norm initial, final = 0.667492 1.58492e-11 Force max component initial, final = 0.541368 8.5242e-12 Final line search alpha, max atom move = 1 8.5242e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1854 | 1.1854 | 1.1854 | 0.0 | 88.01 Neigh | 0.028451 | 0.028451 | 0.028451 | 0.0 | 2.11 Comm | 0.032928 | 0.032928 | 0.032928 | 0.0 | 2.44 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.02 Modify | 0.00090551 | 0.00090551 | 0.00090551 | 0.0 | 0.07 Other | | 0.09901 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27923 ave 27923 max 27923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27923 Ave neighs/atom = 240.716 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 : 317783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317783 -515.06481 -515.06481 210.87015 -264.10472 189.26458 707.45059 -515.06481 0 317800 -515.06646 -515.06646 146.0968 71.661181 18.628333 348.00088 -515.06646 0 317900 -515.06686 -515.06686 5.9774148 -3.0023974 18.268625 2.6660171 -515.06686 0 318000 -515.06686 -515.06686 0.45052296 0.40955355 0.32215582 0.61985953 -515.06686 0 318100 -515.06686 -515.06686 0.32812778 0.40050233 0.098341347 0.48553965 -515.06686 0 318200 -515.06686 -515.06686 0.10778711 0.12655139 0.14930982 0.047500132 -515.06686 0 318300 -515.06686 -515.06686 0.00098361773 0.0013189485 -0.0003819103 0.0020138149 -515.06686 0 318400 -515.06686 -515.06686 -4.94045e-06 -6.5406313e-06 2.4377655e-05 -3.2658374e-05 -515.06686 0 318500 -515.06686 -515.06686 3.3874843e-06 3.8271934e-06 3.164266e-06 3.1709935e-06 -515.06686 0 318524 -515.06686 -515.06686 -8.2427051e-07 -8.3505681e-07 -8.9950239e-07 -7.3825233e-07 -515.06686 0 Loop time of 1.276 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 = -515.064810968 -515.066859894 -515.066859894 Force two-norm initial, final = 0.642484 1.2512e-09 Force max component initial, final = 0.559062 7.10965e-10 Final line search alpha, max atom move = 1 7.10965e-10 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1123 | 1.1123 | 1.1123 | 0.0 | 87.17 Neigh | 0.038878 | 0.038878 | 0.038878 | 0.0 | 3.05 Comm | 0.031267 | 0.031267 | 0.031267 | 0.0 | 2.45 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.01 Modify | 0.00083876 | 0.00083876 | 0.00083876 | 0.0 | 0.07 Other | | 0.09252 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27931 ave 27931 max 27931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27931 Ave neighs/atom = 240.784 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 : 318524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318524 -514.96659 -514.96659 226.36174 -151.38392 155.94868 674.52046 -514.96659 0 318600 -514.96835 -514.96835 -30.094251 -21.208774 -46.918015 -22.155964 -514.96835 0 318700 -514.96838 -514.96838 -1.4566653 -7.2910856 0.68696016 2.2341295 -514.96838 0 318800 -514.96838 -514.96838 -0.51722266 -1.9835634 2.352858 -1.9209626 -514.96838 0 318900 -514.96838 -514.96838 0.03719462 0.16722122 0.081112541 -0.1367499 -514.96838 0 319000 -514.96838 -514.96838 -0.0012022481 0.002090605 0.0039516777 -0.0096490271 -514.96838 0 319100 -514.96838 -514.96838 -8.1965014e-05 0.00013987334 -0.00024197201 -0.00014379637 -514.96838 0 319200 -514.96838 -514.96838 -0.0001694718 -0.00022585984 -0.00018683671 -9.5718846e-05 -514.96838 0 319249 -514.96838 -514.96838 0.00013589954 0.00015001453 0.00015197213 0.00010571197 -514.96838 0 Loop time of 1.26125 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 = -514.966591106 -514.968382257 -514.968382257 Force two-norm initial, final = 0.584233 2.0104e-07 Force max component initial, final = 0.533164 1.20153e-07 Final line search alpha, max atom move = 1 1.20153e-07 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0882 | 1.0882 | 1.0882 | 0.0 | 86.28 Neigh | 0.050304 | 0.050304 | 0.050304 | 0.0 | 3.99 Comm | 0.031066 | 0.031066 | 0.031066 | 0.0 | 2.46 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.00080085 | 0.00080085 | 0.00080085 | 0.0 | 0.06 Other | | 0.09069 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 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 : 319249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319249 -514.89189 -514.89189 210.62258 -70.204408 115.67066 586.40149 -514.89189 0 319300 -514.89312 -514.89312 8.1792026 23.392255 -64.216481 65.361834 -514.89312 0 319400 -514.89317 -514.89317 -1.4554988 6.575278 -3.4053459 -7.5364285 -514.89317 0 319500 -514.89317 -514.89317 0.044823713 -2.1816339 1.1385833 1.1775217 -514.89317 0 319600 -514.89317 -514.89317 0.66257131 0.53019862 0.77107364 0.68644166 -514.89317 0 319700 -514.89317 -514.89317 0.012840911 0.021421498 0.088166857 -0.071065624 -514.89317 0 319800 -514.89317 -514.89317 -4.847224e-06 6.1926103e-05 -0.00018393412 0.00010746634 -514.89317 0 319900 -514.89317 -514.89317 1.9166102e-08 -9.9048112e-08 6.6125917e-07 -5.0471275e-07 -514.89317 0 320000 -514.89317 -514.89317 7.7243313e-10 -1.4620263e-09 1.2654644e-09 2.5138612e-09 -514.89317 0 320035 -514.89317 -514.89317 -4.6275943e-10 -3.6584701e-09 1.10407e-09 1.1661218e-09 -514.89317 0 Loop time of 1.31647 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 = -514.891887932 -514.893166943 -514.893166943 Force two-norm initial, final = 0.494142 4.42325e-12 Force max component initial, final = 0.463629 2.89323e-12 Final line search alpha, max atom move = 1 2.89323e-12 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1531 | 1.1531 | 1.1531 | 0.0 | 87.59 Neigh | 0.036193 | 0.036193 | 0.036193 | 0.0 | 2.75 Comm | 0.031795 | 0.031795 | 0.031795 | 0.0 | 2.42 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00087547 | 0.00087547 | 0.00087547 | 0.0 | 0.07 Other | | 0.0943 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27927 ave 27927 max 27927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27927 Ave neighs/atom = 240.75 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 : 320035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320035 -514.84379 -514.84379 167.30348 -23.582842 72.809464 452.68383 -514.84379 0 320100 -514.84445 -514.84445 -4.7539905 -1.3133763 -9.6416227 -3.3069724 -514.84445 0 320200 -514.84448 -514.84448 0.14619087 0.15810757 1.1610109 -0.88054585 -514.84448 0 320300 -514.84448 -514.84448 0.43703765 0.13838151 0.0022652891 1.1704662 -514.84448 0 320400 -514.84448 -514.84448 0.38905253 0.66446188 0.21002782 0.29266789 -514.84448 0 320500 -514.84448 -514.84448 2.3654326e-05 0.00045383269 0.0011231458 -0.0015060155 -514.84448 0 320600 -514.84448 -514.84448 5.3977658e-07 -5.855554e-06 3.6382546e-06 3.8366292e-06 -514.84448 0 320691 -514.84448 -514.84448 -6.8218251e-09 -4.7038593e-09 9.9730455e-08 -1.1549207e-07 -514.84448 0 Loop time of 1.12399 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 = -514.84379497 -514.844476247 -514.844476247 Force two-norm initial, final = 0.374202 2.66559e-10 Force max component initial, final = 0.357992 9.13324e-11 Final line search alpha, max atom move = 1 9.13324e-11 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9793 | 0.9793 | 0.9793 | 0.0 | 87.13 Neigh | 0.035425 | 0.035425 | 0.035425 | 0.0 | 3.15 Comm | 0.02746 | 0.02746 | 0.02746 | 0.0 | 2.44 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.06 Other | | 0.08094 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27911 ave 27911 max 27911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27911 Ave neighs/atom = 240.612 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 : 320691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320691 -514.82349 -514.82349 107.69029 3.2141422 31.268476 288.58825 -514.82349 0 320700 -514.82362 -514.82362 -4.0962574 -87.557778 25.383568 49.885438 -514.82362 0 320800 -514.8237 -514.8237 2.8771606 2.3795856 2.4224664 3.8294297 -514.8237 0 320900 -514.8237 -514.8237 -1.6962889 -0.85871718 -1.6326211 -2.5975285 -514.8237 0 321000 -514.8237 -514.8237 0.15182173 0.029475955 0.3663037 0.059685543 -514.8237 0 321100 -514.8237 -514.8237 -0.13355734 -0.16082586 -0.1355671 -0.10427906 -514.8237 0 321200 -514.8237 -514.8237 -0.00343216 -0.0029571765 -0.0038925174 -0.0034467861 -514.8237 0 321234 -514.8237 -514.8237 -7.2533761e-06 -1.2289575e-05 -1.2367385e-05 2.8968308e-06 -514.8237 0 Loop time of 0.925099 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 = -514.823490373 -514.823703795 -514.823703795 Force two-norm initial, final = 0.233699 9.79895e-08 Force max component initial, final = 0.228264 2.05519e-08 Final line search alpha, max atom move = 1 2.05519e-08 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81228 | 0.81228 | 0.81228 | 0.0 | 87.80 Neigh | 0.022717 | 0.022717 | 0.022717 | 0.0 | 2.46 Comm | 0.022394 | 0.022394 | 0.022394 | 0.0 | 2.42 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.07 Other | | 0.06693 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27913 ave 27913 max 27913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27913 Ave neighs/atom = 240.629 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 : 321234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321234 -514.83096 -514.83096 39.17189 19.847773 -8.0891992 105.7571 -514.83096 0 321300 -514.83099 -514.83099 -2.2288823 -2.4725694 -2.817966 -1.3961115 -514.83099 0 321400 -514.83099 -514.83099 -0.15831821 -0.042204116 -0.25362878 -0.17912172 -514.83099 0 321500 -514.83099 -514.83099 0.096811986 0.27190413 -0.091445125 0.10997695 -514.83099 0 321600 -514.83099 -514.83099 0.0050112023 0.011341449 0.0016833468 0.0020088111 -514.83099 0 321700 -514.83099 -514.83099 -0.0010207253 -0.0016664744 -0.00038342791 -0.0010122736 -514.83099 0 321800 -514.83099 -514.83099 -8.3046702e-06 -9.9476202e-06 -6.7090074e-06 -8.257383e-06 -514.83099 0 321900 -514.83099 -514.83099 -1.415207e-08 3.5600125e-07 -2.1266061e-09 -3.9633085e-07 -514.83099 0 321972 -514.83099 -514.83099 -6.2524849e-09 -2.9300651e-08 -6.4469113e-08 7.501231e-08 -514.83099 0 Loop time of 1.25591 on 1 procs for 738 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.830955459 -514.830986105 -514.830986105 Force two-norm initial, final = 0.0885217 8.43695e-11 Force max component initial, final = 0.0836597 5.93382e-11 Final line search alpha, max atom move = 1 5.93382e-11 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1212 | 1.1212 | 1.1212 | 0.0 | 89.27 Neigh | 0.010462 | 0.010462 | 0.010462 | 0.0 | 0.83 Comm | 0.02954 | 0.02954 | 0.02954 | 0.0 | 2.35 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00086808 | 0.00086808 | 0.00086808 | 0.0 | 0.07 Other | | 0.0937 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27919 ave 27919 max 27919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27919 Ave neighs/atom = 240.681 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 : 321972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321972 -514.86557 -514.86557 -35.055287 28.845964 -47.352144 -86.659681 -514.86557 0 322000 -514.86574 -514.86574 -24.405106 -47.34067 -20.048813 -5.8258353 -514.86574 0 322100 -514.86576 -514.86576 0.69746083 2.3734204 -2.0189691 1.7379312 -514.86576 0 322200 -514.86576 -514.86576 0.88948448 2.2618426 2.0045472 -1.5979364 -514.86576 0 322300 -514.86576 -514.86576 -0.019266013 -0.56829704 -0.49289914 1.0033981 -514.86576 0 322400 -514.86576 -514.86576 -0.005420223 -0.027660175 -0.026702107 0.038101613 -514.86576 0 322500 -514.86576 -514.86576 -0.0052880638 -0.0070384404 -0.0073892362 -0.0014365148 -514.86576 0 322600 -514.86576 -514.86576 -0.00040326808 -0.00096144274 0.0031763459 -0.0034247074 -514.86576 0 322609 -514.86576 -514.86576 0.00010286251 0.00060055006 0.00018676401 -0.00047872654 -514.86576 0 Loop time of 1.1212 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 = -514.865568555 -514.865762302 -514.865762302 Force two-norm initial, final = 0.105385 6.70262e-07 Force max component initial, final = 0.0685544 4.75052e-07 Final line search alpha, max atom move = 1 4.75052e-07 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97195 | 0.97195 | 0.97195 | 0.0 | 86.69 Neigh | 0.039557 | 0.039557 | 0.039557 | 0.0 | 3.53 Comm | 0.027623 | 0.027623 | 0.027623 | 0.0 | 2.46 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.07 Other | | 0.08117 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27939 ave 27939 max 27939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27939 Ave neighs/atom = 240.853 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 : 322609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322609 -514.92599 -514.92599 -104.54643 45.122751 -86.842618 -271.91943 -514.92599 0 322700 -514.92664 -514.92664 1.8314604 -3.4478134 12.760861 -3.8186662 -514.92664 0 322800 -514.92664 -514.92664 -1.4023328 -5.5393746 0.84357424 0.48880182 -514.92664 0 322900 -514.92664 -514.92664 -0.71171888 0.015202846 -1.1850216 -0.96533784 -514.92664 0 323000 -514.92664 -514.92664 -0.0075996502 0.026540397 0.038624716 -0.087964064 -514.92664 0 323100 -514.92664 -514.92664 -0.0010568311 -0.013418754 -0.002801883 0.013050144 -514.92664 0 323101 -514.92664 -514.92664 -0.0015083943 -0.0010143459 -0.0019406382 -0.0015701989 -514.92664 0 Loop time of 0.877479 on 1 procs for 492 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.925990592 -514.926640649 -514.926640649 Force two-norm initial, final = 0.254643 2.77875e-06 Force max component initial, final = 0.215095 1.53489e-06 Final line search alpha, max atom move = 1 1.53489e-06 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77086 | 0.77086 | 0.77086 | 0.0 | 87.85 Neigh | 0.020141 | 0.020141 | 0.020141 | 0.0 | 2.30 Comm | 0.021393 | 0.021393 | 0.021393 | 0.0 | 2.44 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.07 Other | | 0.06437 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27941 ave 27941 max 27941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27941 Ave neighs/atom = 240.871 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 : 323101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323101 -515.00978 -515.00978 -152.9346 93.698826 -124.21285 -428.28978 -515.00978 0 323200 -515.01099 -515.01099 17.579236 11.796831 45.952393 -5.0115148 -515.01099 0 323300 -515.011 -515.011 0.1815704 0.74585382 0.022104516 -0.22324715 -515.011 0 323400 -515.011 -515.011 -0.0050755934 -0.012127486 -0.019450935 0.016351641 -515.011 0 323500 -515.011 -515.011 -2.7547077e-06 9.4848156e-05 7.416905e-05 -0.00017728133 -515.011 0 323597 -515.011 -515.011 -1.4826e-07 -2.5967083e-07 5.1339143e-07 -6.9850061e-07 -515.011 0 Loop time of 0.84118 on 1 procs for 496 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.00977744 -515.010995391 -515.010995391 Force two-norm initial, final = 0.389967 7.18695e-10 Force max component initial, final = 0.33874 5.52456e-10 Final line search alpha, max atom move = 1 5.52456e-10 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73043 | 0.73043 | 0.73043 | 0.0 | 86.83 Neigh | 0.030965 | 0.030965 | 0.030965 | 0.0 | 3.68 Comm | 0.020349 | 0.020349 | 0.020349 | 0.0 | 2.42 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.06 Other | | 0.0588 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27969 ave 27969 max 27969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27969 Ave neighs/atom = 241.112 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 : 323597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323597 -515.11284 -515.11284 -172.96868 178.28258 -156.80129 -540.38734 -515.11284 0 323600 -515.11316 -515.11316 103.51911 -699.36422 627.38253 382.53903 -515.11316 0 323700 -515.11448 -515.11448 -12.884071 -20.160211 -10.694795 -7.7972074 -515.11448 0 323800 -515.11451 -515.11451 -8.7785815 -15.271238 -4.8677057 -6.1968011 -515.11451 0 323900 -515.11452 -515.11452 -0.5217316 3.4751049 -0.79547408 -4.2448256 -515.11452 0 324000 -515.11452 -515.11452 1.0773581 2.5553356 0.27286842 0.40387014 -515.11452 0 324100 -515.11452 -515.11452 0.25999724 0.62757581 -0.14039594 0.29281184 -515.11452 0 324200 -515.11452 -515.11452 0.024067948 -0.0081244553 0.0034795417 0.076848757 -515.11452 0 324300 -515.11452 -515.11452 0.0016629087 0.0057324663 0.0051934829 -0.0059372232 -515.11452 0 324400 -515.11452 -515.11452 1.3065329e-05 1.8517402e-05 5.2273318e-06 1.5451254e-05 -515.11452 0 324480 -515.11452 -515.11452 2.1252576e-08 2.0117497e-08 3.5284472e-08 8.35576e-09 -515.11452 0 Loop time of 1.5925 on 1 procs for 883 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.112837377 -515.114517814 -515.114517814 Force two-norm initial, final = 0.497951 8.08502e-11 Force max component initial, final = 0.427316 2.78965e-11 Final line search alpha, max atom move = 1 2.78965e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3685 | 1.3685 | 1.3685 | 0.0 | 85.93 Neigh | 0.071037 | 0.071037 | 0.071037 | 0.0 | 4.46 Comm | 0.039054 | 0.039054 | 0.039054 | 0.0 | 2.45 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.00102 | 0.00102 | 0.00102 | 0.0 | 0.06 Other | | 0.1127 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27961 ave 27961 max 27961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27961 Ave neighs/atom = 241.043 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 : 324480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324480 -515.22887 -515.22887 -172.17832 272.71127 -182.87564 -606.3706 -515.22887 0 324500 -515.23044 -515.23044 80.545927 -82.777728 93.50573 230.90978 -515.23044 0 324600 -515.23076 -515.23076 -1.0926489 -17.989079 -3.5973523 18.308485 -515.23076 0 324700 -515.23078 -515.23078 -0.40454067 -2.8228951 5.1804025 -3.5711294 -515.23078 0 324800 -515.23078 -515.23078 1.7771246 3.3304149 0.88844772 1.1125112 -515.23078 0 324900 -515.23078 -515.23078 -0.16193267 0.39845961 -0.44404068 -0.44021695 -515.23078 0 325000 -515.23078 -515.23078 -0.17453376 0.23547552 -0.54131119 -0.21776562 -515.23078 0 325100 -515.23078 -515.23078 -0.024384709 -0.034413678 0.026978449 -0.065718899 -515.23078 0 325200 -515.23078 -515.23078 -0.0095297123 0.13072974 0.07569443 -0.23501331 -515.23078 0 325300 -515.23078 -515.23078 -1.769868e-05 -1.0960823e-05 -2.7098634e-05 -1.5036581e-05 -515.23078 0 325310 -515.23078 -515.23078 -1.460233e-07 7.7164792e-07 3.3169702e-06 -4.526688e-06 -515.23078 0 Loop time of 1.47919 on 1 procs for 830 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.228871458 -515.230781446 -515.230781446 Force two-norm initial, final = 0.575595 1.48056e-08 Force max component initial, final = 0.479389 3.57897e-09 Final line search alpha, max atom move = 1 3.57897e-09 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2509 | 1.2509 | 1.2509 | 0.0 | 84.57 Neigh | 0.087544 | 0.087544 | 0.087544 | 0.0 | 5.92 Comm | 0.037259 | 0.037259 | 0.037259 | 0.0 | 2.52 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00092578 | 0.00092578 | 0.00092578 | 0.0 | 0.06 Other | | 0.1024 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27973 ave 27973 max 27973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27973 Ave neighs/atom = 241.147 Neighbor list builds = 124 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 : 325310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325310 -515.34941 -515.34941 -155.95357 357.39004 -200.10652 -625.14422 -515.34941 0 325400 -515.35121 -515.35121 18.700033 -20.023649 48.154703 27.969044 -515.35121 0 325500 -515.35126 -515.35126 6.3083215 -0.17900425 5.9064566 13.197512 -515.35126 0 325600 -515.35126 -515.35126 -1.3007844 -0.69107185 -2.964547 -0.24673446 -515.35126 0 325700 -515.35126 -515.35126 -0.77059937 -1.3101849 -0.50529605 -0.49631716 -515.35126 0 325800 -515.35126 -515.35126 -0.11238926 -0.30799786 -0.14539616 0.11622624 -515.35126 0 325900 -515.35126 -515.35126 -0.062593377 0.049825625 -0.25485154 0.017245784 -515.35126 0 326000 -515.35126 -515.35126 -0.1337962 -0.3092487 -0.024844545 -0.067295365 -515.35126 0 326100 -515.35126 -515.35126 -2.3797047e-05 0.00020576558 0.00070838041 -0.00098553713 -515.35126 0 326200 -515.35126 -515.35126 2.1030836e-05 3.4844976e-05 1.5963398e-05 1.2284133e-05 -515.35126 0 326300 -515.35126 -515.35126 -4.8751853e-07 -1.1786253e-06 -3.893825e-07 1.0545221e-07 -515.35126 0 326348 -515.35126 -515.35126 5.2530311e-09 3.180088e-09 7.7830684e-09 4.795937e-09 -515.35126 0 Loop time of 1.8685 on 1 procs for 1038 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.349408027 -515.351264573 -515.351264573 Force two-norm initial, final = 0.618039 1.19518e-11 Force max component initial, final = 0.494127 6.15131e-12 Final line search alpha, max atom move = 1 6.15131e-12 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5982 | 1.5982 | 1.5982 | 0.0 | 85.53 Neigh | 0.089746 | 0.089746 | 0.089746 | 0.0 | 4.80 Comm | 0.045972 | 0.045972 | 0.045972 | 0.0 | 2.46 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.01 Modify | 0.0012467 | 0.0012467 | 0.0012467 | 0.0 | 0.07 Other | | 0.1331 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27977 ave 27977 max 27977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27977 Ave neighs/atom = 241.181 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 : 326348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326348 -515.46435 -515.46435 -127.26304 416.24486 -205.45021 -592.58378 -515.46435 0 326400 -515.46582 -515.46582 19.18936 -60.277297 58.06584 59.779538 -515.46582 0 326500 -515.46588 -515.46588 2.5949278 4.732779 2.4025993 0.64940505 -515.46588 0 326600 -515.46588 -515.46588 -0.015427653 -0.056115544 -0.043692933 0.053525517 -515.46588 0 326630 -515.46588 -515.46588 0.0031489241 0.010240144 0.012130427 -0.012923799 -515.46588 0 Loop time of 0.50599 on 1 procs for 282 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 = -515.464345662 -515.465883001 -515.465883001 Force two-norm initial, final = 0.617118 2.3395e-05 Force max component initial, final = 0.468304 1.02145e-05 Final line search alpha, max atom move = 1 1.02145e-05 Iterations, force evaluations = 282 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41777 | 0.41777 | 0.41777 | 0.0 | 82.56 Neigh | 0.041394 | 0.041394 | 0.041394 | 0.0 | 8.18 Comm | 0.013114 | 0.013114 | 0.013114 | 0.0 | 2.59 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.06 Other | | 0.03334 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27972 ave 27972 max 27972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27972 Ave neighs/atom = 241.138 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 : 326630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326630 -515.56283 -515.56283 -90.77627 434.67347 -197.67112 -509.33117 -515.56283 0 326700 -515.56385 -515.56385 -10.739791 -31.359368 -89.250105 88.390099 -515.56385 0 326800 -515.56388 -515.56388 0.64307575 0.62749018 0.60004957 0.70168749 -515.56388 0 326900 -515.56388 -515.56388 -0.10908393 -0.11864727 -0.23178872 0.023184197 -515.56388 0 326924 -515.56388 -515.56388 -0.025723011 0.012242594 0.031207047 -0.12061868 -515.56388 0 Loop time of 0.539531 on 1 procs for 294 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 = -515.562829331 -515.56387773 -515.56387773 Force two-norm initial, final = 0.567549 0.000108563 Force max component initial, final = 0.402451 9.53186e-05 Final line search alpha, max atom move = 1 9.53186e-05 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45908 | 0.45908 | 0.45908 | 0.0 | 85.09 Neigh | 0.028625 | 0.028625 | 0.028625 | 0.0 | 5.31 Comm | 0.013683 | 0.013683 | 0.013683 | 0.0 | 2.54 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.01 Modify | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.06 Other | | 0.03773 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27950 ave 27950 max 27950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27950 Ave neighs/atom = 240.948 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 : 326924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326924 -515.63444 -515.63444 -51.525648 403.43088 -176.42795 -381.57988 -515.63444 0 327000 -515.63496 -515.63496 -0.15468918 -8.9905996 6.9542956 1.5722365 -515.63496 0 327100 -515.63497 -515.63497 -0.56285872 -0.79679377 2.0609828 -2.9527652 -515.63497 0 327200 -515.63497 -515.63497 0.086909524 -0.57096098 2.2258103 -1.3941207 -515.63497 0 327300 -515.63497 -515.63497 -0.043749025 0.27147789 -0.067824344 -0.33490062 -515.63497 0 327400 -515.63497 -515.63497 0.037820409 0.087651015 -0.1213963 0.14720651 -515.63497 0 327500 -515.63497 -515.63497 0.0054547342 0.013650281 0.0043239314 -0.0016100095 -515.63497 0 327600 -515.63497 -515.63497 0.00011888144 0.00069878307 -1.2235296e-05 -0.00032990345 -515.63497 0 327700 -515.63497 -515.63497 3.0346187e-07 3.0607061e-07 3.3373592e-07 2.7057909e-07 -515.63497 0 327782 -515.63497 -515.63497 -8.2772091e-09 -8.870046e-09 -7.966208e-09 -7.9953731e-09 -515.63497 0 Loop time of 1.47549 on 1 procs for 858 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.634435168 -515.634971001 -515.634971001 Force two-norm initial, final = 0.469319 1.58317e-11 Force max component initial, final = 0.318739 7.00603e-12 Final line search alpha, max atom move = 1 7.00603e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2933 | 1.2933 | 1.2933 | 0.0 | 87.65 Neigh | 0.041692 | 0.041692 | 0.041692 | 0.0 | 2.83 Comm | 0.035062 | 0.035062 | 0.035062 | 0.0 | 2.38 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.0010006 | 0.0010006 | 0.0010006 | 0.0 | 0.07 Other | | 0.1042 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27966 ave 27966 max 27966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27966 Ave neighs/atom = 241.086 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 : 327782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327782 -515.67046 -515.67046 -15.769551 318.60097 -145.82423 -220.08539 -515.67046 0 327800 -515.67059 -515.67059 24.540334 20.883217 2.5070128 50.230771 -515.67059 0 327900 -515.67062 -515.67062 -0.051827491 -0.24225461 -2.8190967 2.9058689 -515.67062 0 328000 -515.67062 -515.67062 -0.6875941 -2.8729619 -0.19197737 1.0021569 -515.67062 0 328100 -515.67062 -515.67062 -0.65914095 -0.91784518 -0.94994764 -0.10963002 -515.67062 0 328200 -515.67062 -515.67062 -0.018903108 0.099940209 -0.11238227 -0.044267261 -515.67062 0 328272 -515.67062 -515.67062 -0.0035074514 -0.0043231867 -0.0032933126 -0.002905855 -515.67062 0 Loop time of 0.836123 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 = -515.670464963 -515.670620321 -515.670620321 Force two-norm initial, final = 0.329639 5.11428e-06 Force max component initial, final = 0.251701 3.41476e-06 Final line search alpha, max atom move = 1 3.41476e-06 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73579 | 0.73579 | 0.73579 | 0.0 | 88.00 Neigh | 0.020361 | 0.020361 | 0.020361 | 0.0 | 2.44 Comm | 0.020096 | 0.020096 | 0.020096 | 0.0 | 2.40 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00054455 | 0.00054455 | 0.00054455 | 0.0 | 0.07 Other | | 0.05921 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27941 ave 27941 max 27941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27941 Ave neighs/atom = 240.871 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 : 328272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328272 -515.66515 -515.66515 12.958573 187.4344 -110.98733 -37.571351 -515.66515 0 328300 -515.66518 -515.66518 1.2403902 1.7808604 1.6204913 0.3198189 -515.66518 0 328400 -515.66518 -515.66518 1.2818619 2.8815671 0.73197653 0.23204203 -515.66518 0 328500 -515.66518 -515.66518 0.69485074 1.5859313 -0.089571921 0.58819278 -515.66518 0 328600 -515.66518 -515.66518 0.048487787 -0.036525605 -0.29379345 0.47578241 -515.66518 0 328700 -515.66518 -515.66518 -0.010981364 -0.019947558 -0.0065819781 -0.0064145556 -515.66518 0 328800 -515.66518 -515.66518 0.00053580174 0.0020004563 0.0013273865 -0.0017204376 -515.66518 0 328840 -515.66518 -515.66518 -1.4009465e-06 -6.0205438e-07 6.2246665e-06 -9.8254515e-06 -515.66518 0 Loop time of 0.966513 on 1 procs for 568 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.66515157 -515.665180586 -515.665180586 Force two-norm initial, final = 0.176307 2.95554e-08 Force max component initial, final = 0.148073 8.06121e-09 Final line search alpha, max atom move = 1 8.06121e-09 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86734 | 0.86734 | 0.86734 | 0.0 | 89.74 Neigh | 0.0059323 | 0.0059323 | 0.0059323 | 0.0 | 0.61 Comm | 0.022174 | 0.022174 | 0.022174 | 0.0 | 2.29 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.07 Other | | 0.07027 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27943 ave 27943 max 27943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27943 Ave neighs/atom = 240.888 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 : 328840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328840 -515.61642 -515.61642 38.546856 31.725274 -72.706338 156.62163 -515.61642 0 328900 -515.61664 -515.61664 12.193887 13.3894 10.541592 12.650669 -515.61664 0 329000 -515.61665 -515.61665 0.60040962 -1.2085001 3.1568182 -0.14708923 -515.61665 0 329100 -515.61665 -515.61665 -0.20342233 -0.64379884 1.5994897 -1.5659578 -515.61665 0 329200 -515.61665 -515.61665 0.014310498 1.949972 -0.25968585 -1.6473547 -515.61665 0 329300 -515.61665 -515.61665 -0.00010529122 0.00047947247 0.00016821121 -0.00096355733 -515.61665 0 329400 -515.61665 -515.61665 -2.6757326e-05 -0.00010711893 0.00016070786 -0.00013386091 -515.61665 0 329500 -515.61665 -515.61665 5.2564725e-09 -3.1034415e-08 6.990292e-08 -2.3099087e-08 -515.61665 0 329542 -515.61665 -515.61665 -3.9098172e-09 -9.7537601e-09 -3.4314499e-09 1.4557584e-09 -515.61665 0 Loop time of 1.21505 on 1 procs for 702 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.616421443 -515.616646686 -515.616646686 Force two-norm initial, final = 0.158392 1.42277e-11 Force max component initial, final = 0.123732 7.70586e-12 Final line search alpha, max atom move = 1 7.70586e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.078 | 1.078 | 1.078 | 0.0 | 88.72 Neigh | 0.019257 | 0.019257 | 0.019257 | 0.0 | 1.58 Comm | 0.028573 | 0.028573 | 0.028573 | 0.0 | 2.35 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00089169 | 0.00089169 | 0.00089169 | 0.0 | 0.07 Other | | 0.08814 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27932 ave 27932 max 27932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27932 Ave neighs/atom = 240.793 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 : 329542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329542 -515.52619 -515.52619 65.475876 -123.09701 -32.636136 352.16077 -515.52619 0 329600 -515.52693 -515.52693 6.0898373 18.184725 12.525707 -12.44092 -515.52693 0 329700 -515.52695 -515.52695 0.71153616 -1.3346189 1.9140984 1.555129 -515.52695 0 329800 -515.52695 -515.52695 -0.23412709 -0.39517005 -1.0775555 0.77034425 -515.52695 0 329897 -515.52695 -515.52695 0.1276424 0.1297849 0.14803692 0.10510539 -515.52695 0 Loop time of 0.673743 on 1 procs for 355 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.526189901 -515.526945324 -515.526945324 Force two-norm initial, final = 0.323796 0.000209486 Force max component initial, final = 0.27822 0.000116962 Final line search alpha, max atom move = 1 0.000116962 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57114 | 0.57114 | 0.57114 | 0.0 | 84.77 Neigh | 0.036365 | 0.036365 | 0.036365 | 0.0 | 5.40 Comm | 0.016808 | 0.016808 | 0.016808 | 0.0 | 2.49 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.07 Other | | 0.04891 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27924 ave 27924 max 27924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27924 Ave neighs/atom = 240.724 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 : 329897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329897 -515.40019 -515.40019 96.026473 -253.55778 6.3176395 535.31956 -515.40019 0 329900 -515.40068 -515.40068 -232.05538 -36.283826 -1090.0047 430.12239 -515.40068 0 330000 -515.40175 -515.40175 -0.22595726 8.9221866 -9.7425549 0.1424966 -515.40175 0 330100 -515.40175 -515.40175 1.6613227 -0.48605292 2.2804479 3.1895732 -515.40175 0 330200 -515.40175 -515.40175 -0.058278462 -0.62326795 0.40711353 0.041319029 -515.40175 0 330300 -515.40175 -515.40175 0.00057038124 0.033021617 0.012535005 -0.043845479 -515.40175 0 330400 -515.40175 -515.40175 -0.0050457872 -0.0020243189 -0.0069882812 -0.0061247614 -515.40175 0 330500 -515.40175 -515.40175 -2.5339959e-05 -5.4054994e-05 -9.9964483e-05 7.7999601e-05 -515.40175 0 330600 -515.40175 -515.40175 -4.8637479e-07 -6.2988783e-07 -8.3006358e-07 8.2706348e-10 -515.40175 0 330700 -515.40175 -515.40175 1.0462326e-09 4.6259926e-09 2.6320438e-09 -4.1193385e-09 -515.40175 0 330715 -515.40175 -515.40175 4.7263681e-09 2.3189153e-08 -1.1099309e-08 2.0892601e-09 -515.40175 0 Loop time of 1.41441 on 1 procs for 818 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.400189104 -515.401749903 -515.401749903 Force two-norm initial, final = 0.502197 2.14725e-11 Force max component initial, final = 0.422954 1.83268e-11 Final line search alpha, max atom move = 1 1.83268e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2443 | 1.2443 | 1.2443 | 0.0 | 87.97 Neigh | 0.033492 | 0.033492 | 0.033492 | 0.0 | 2.37 Comm | 0.03373 | 0.03373 | 0.03373 | 0.0 | 2.38 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.02 Modify | 0.00092506 | 0.00092506 | 0.00092506 | 0.0 | 0.07 Other | | 0.1017 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27924 ave 27924 max 27924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27924 Ave neighs/atom = 240.724 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 330715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330715 -515.24732 -515.24732 131.87992 -340.04444 41.124651 694.55955 -515.24732 0 330800 -515.24984 -515.24984 8.1494774 8.4076279 12.608583 3.4322211 -515.24984 0 330900 -515.24985 -515.24985 1.192273 1.5136328 -0.39190517 2.4550914 -515.24985 0 331000 -515.24985 -515.24985 -0.035165529 -0.058018115 -0.067529386 0.020050913 -515.24985 0 331100 -515.24985 -515.24985 -0.011957535 -0.016416977 -0.013380744 -0.006074883 -515.24985 0 331136 -515.24985 -515.24985 -0.0011932674 -0.0024731657 -0.00015105291 -0.0009555835 -515.24985 0 Loop time of 0.790012 on 1 procs for 421 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.247321531 -515.249846413 -515.249846413 Force two-norm initial, final = 0.651831 2.18974e-06 Force max component initial, final = 0.548836 1.95502e-06 Final line search alpha, max atom move = 1 1.95502e-06 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6731 | 0.6731 | 0.6731 | 0.0 | 85.20 Neigh | 0.039399 | 0.039399 | 0.039399 | 0.0 | 4.99 Comm | 0.019522 | 0.019522 | 0.019522 | 0.0 | 2.47 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.07 Other | | 0.05736 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27950 ave 27950 max 27950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27950 Ave neighs/atom = 240.948 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 : 331136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331136 -515.07874 -515.07874 178.06436 -365.1652 71.851817 827.50646 -515.07874 0 331200 -515.08216 -515.08216 22.380788 -4.4922758 20.219062 51.415577 -515.08216 0 331300 -515.08226 -515.08226 3.8363691 2.3130197 3.8573494 5.3387382 -515.08226 0 331400 -515.08226 -515.08226 2.1168392 3.0571287 3.7717929 -0.47840422 -515.08226 0 331500 -515.08226 -515.08226 0.090175975 -1.2351229 -0.054841431 1.5604923 -515.08226 0 331600 -515.08226 -515.08226 0.82673039 0.70252307 0.54536895 1.2322991 -515.08226 0 331700 -515.08226 -515.08226 0.15450303 -0.055980625 -0.14844129 0.667931 -515.08226 0 331800 -515.08226 -515.08226 0.038656117 0.026567866 0.098010966 -0.008610481 -515.08226 0 331900 -515.08226 -515.08226 -0.004994339 -0.0059380587 -0.0046952471 -0.0043497113 -515.08226 0 332000 -515.08226 -515.08226 -1.6723651e-05 -2.2423073e-05 -4.75903e-06 -2.2988849e-05 -515.08226 0 332096 -515.08226 -515.08226 9.8691038e-09 3.8144651e-08 4.5322871e-08 -5.3860211e-08 -515.08226 0 Loop time of 1.71078 on 1 procs for 960 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.078735224 -515.082260107 -515.082260107 Force two-norm initial, final = 0.761557 8.8425e-11 Force max component initial, final = 0.654007 4.25624e-11 Final line search alpha, max atom move = 1 4.25624e-11 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4973 | 1.4973 | 1.4973 | 0.0 | 87.52 Neigh | 0.045678 | 0.045678 | 0.045678 | 0.0 | 2.67 Comm | 0.041665 | 0.041665 | 0.041665 | 0.0 | 2.44 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.0012004 | 0.0012004 | 0.0012004 | 0.0 | 0.07 Other | | 0.1247 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27930 ave 27930 max 27930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27930 Ave neighs/atom = 240.776 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332096 -514.90682 -514.90682 234.7436 -323.53627 96.260648 931.50641 -514.90682 0 332100 -514.90932 -514.90932 -1056.7934 -1017.4444 -1268.1622 -884.77372 -514.90932 0 332200 -514.91121 -514.91121 -3.4194583 -3.8199497 -7.3498305 0.91140547 -514.91121 0 332300 -514.91124 -514.91124 1.0629483 0.22877021 2.1096427 0.85043193 -514.91124 0 332400 -514.91124 -514.91124 1.2817885 1.2905245 2.2896358 0.26520526 -514.91124 0 332500 -514.91124 -514.91124 0.15346786 -0.30555169 0.34789557 0.41805969 -514.91124 0 332600 -514.91124 -514.91124 0.033219999 0.097129088 -0.0048623098 0.0073932191 -514.91124 0 332700 -514.91124 -514.91124 -0.0061438419 -0.0070988999 -0.017478409 0.0061457835 -514.91124 0 332753 -514.91124 -514.91124 0.0015480126 -0.0024674401 0.0023575668 0.0047539111 -514.91124 0 Loop time of 1.17058 on 1 procs for 657 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.906818785 -514.911241909 -514.911241909 Force two-norm initial, final = 0.830304 4.66805e-06 Force max component initial, final = 0.736387 3.75778e-06 Final line search alpha, max atom move = 1 3.75778e-06 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9992 | 0.9992 | 0.9992 | 0.0 | 85.36 Neigh | 0.059419 | 0.059419 | 0.059419 | 0.0 | 5.08 Comm | 0.028759 | 0.028759 | 0.028759 | 0.0 | 2.46 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.07 Other | | 0.08225 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27930 ave 27930 max 27930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27930 Ave neighs/atom = 240.776 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 : 332753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332753 -514.74379 -514.74379 286.36369 -236.01976 107.0677 988.04312 -514.74379 0 332800 -514.74855 -514.74855 12.054696 15.422697 5.4746319 15.26676 -514.74855 0 332900 -514.74876 -514.74876 -2.5990219 -9.4499927 7.4473432 -5.7944162 -514.74876 0 333000 -514.74877 -514.74877 -0.66492509 -4.4445276 2.2945663 0.15518598 -514.74877 0 333100 -514.74877 -514.74877 -1.3314598 -1.1474319 -1.5412209 -1.3057267 -514.74877 0 333200 -514.74877 -514.74877 -0.14112804 0.017190547 -0.33008029 -0.11049437 -514.74877 0 333300 -514.74877 -514.74877 -0.00019357107 -0.00028508042 -0.00017595379 -0.000119679 -514.74877 0 333328 -514.74877 -514.74877 -0.00032671579 -0.00024875263 -0.00046030201 -0.00027109272 -514.74877 0 Loop time of 1.04408 on 1 procs for 575 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 = -514.743787218 -514.748766379 -514.748766379 Force two-norm initial, final = 0.85462 4.78528e-07 Force max component initial, final = 0.781346 3.64138e-07 Final line search alpha, max atom move = 1 3.64138e-07 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87793 | 0.87793 | 0.87793 | 0.0 | 84.09 Neigh | 0.065969 | 0.065969 | 0.065969 | 0.0 | 6.32 Comm | 0.026522 | 0.026522 | 0.026522 | 0.0 | 2.54 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.06 Other | | 0.07282 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27906 ave 27906 max 27906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27906 Ave neighs/atom = 240.569 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 : 333328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333328 -514.59986 -514.59986 317.45396 -129.9009 103.1002 979.16257 -514.59986 0 333400 -514.60474 -514.60474 16.856445 8.529963 -17.924702 59.964075 -514.60474 0 333500 -514.60482 -514.60482 1.9472048 -2.0430501 0.74675206 7.1379125 -514.60482 0 333600 -514.60482 -514.60482 -0.082090834 0.22437337 0.14579092 -0.6164368 -514.60482 0 333700 -514.60482 -514.60482 0.90687033 0.96870658 0.68503304 1.0668714 -514.60482 0 333800 -514.60482 -514.60482 0.0042690793 -0.013419991 -0.00088710881 0.027114338 -514.60482 0 333900 -514.60482 -514.60482 0.0022575961 -0.013537971 0.0069186456 0.013392114 -514.60482 0 334000 -514.60482 -514.60482 0.00096526864 0.0019025518 -0.0022910072 0.0032842613 -514.60482 0 334100 -514.60482 -514.60482 9.4769687e-07 -4.2742581e-05 3.4081191e-05 1.1504481e-05 -514.60482 0 334114 -514.60482 -514.60482 -2.4682832e-08 -2.5624559e-06 -1.7183696e-06 4.206777e-06 -514.60482 0 Loop time of 1.38134 on 1 procs for 786 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.599864546 -514.604824455 -514.604824455 Force two-norm initial, final = 0.829261 4.85803e-09 Force max component initial, final = 0.774653 3.32811e-09 Final line search alpha, max atom move = 1 3.32811e-09 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1996 | 1.1996 | 1.1996 | 0.0 | 86.84 Neigh | 0.047265 | 0.047265 | 0.047265 | 0.0 | 3.42 Comm | 0.033642 | 0.033642 | 0.033642 | 0.0 | 2.44 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00088167 | 0.00088167 | 0.00088167 | 0.0 | 0.06 Other | | 0.0998 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27888 ave 27888 max 27888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27888 Ave neighs/atom = 240.414 Neighbor list builds = 67 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334114 -514.48201 -514.48201 320.13877 -29.258016 87.48214 902.19219 -514.48201 0 334200 -514.48625 -514.48625 -41.461655 8.6025412 -36.639409 -96.348097 -514.48625 0 334300 -514.4863 -514.4863 0.71485159 1.420533 -7.9058735 8.6298953 -514.4863 0 334400 -514.4863 -514.4863 1.527804 0.91310416 1.1099687 2.5603393 -514.4863 0 334500 -514.4863 -514.4863 -0.023402192 0.24503035 -0.22604501 -0.089191908 -514.4863 0 334585 -514.4863 -514.4863 0.039632456 0.030207903 0.033783453 0.05490601 -514.4863 0 Loop time of 0.846548 on 1 procs for 471 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.482010087 -514.48630397 -514.48630397 Force two-norm initial, final = 0.755322 7.24407e-05 Force max component initial, final = 0.714106 4.34604e-05 Final line search alpha, max atom move = 1 4.34604e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71337 | 0.71337 | 0.71337 | 0.0 | 84.27 Neigh | 0.052155 | 0.052155 | 0.052155 | 0.0 | 6.16 Comm | 0.021476 | 0.021476 | 0.021476 | 0.0 | 2.54 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.07 Other | | 0.05886 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27882 ave 27882 max 27882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27882 Ave neighs/atom = 240.362 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 : 334585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334585 -514.39365 -514.39365 288.69075 39.505124 65.58495 760.98216 -514.39365 0 334600 -514.39584 -514.39584 28.601272 42.593094 42.010689 1.2000348 -514.39584 0 334700 -514.39675 -514.39675 5.924881 19.349213 17.692056 -19.266626 -514.39675 0 334800 -514.39675 -514.39675 -0.1810286 0.39571859 -0.090959001 -0.8478454 -514.39675 0 334900 -514.39675 -514.39675 0.15289185 0.31394848 0.077761395 0.066965678 -514.39675 0 335000 -514.39675 -514.39675 0.024665317 0.043247294 0.034766145 -0.0040174873 -514.39675 0 335051 -514.39675 -514.39675 -7.0301418e-05 0.0053736466 -0.0027200763 -0.0028644745 -514.39675 0 Loop time of 0.854256 on 1 procs for 466 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.393649118 -514.396749676 -514.396749676 Force two-norm initial, final = 0.634903 5.39672e-06 Force max component initial, final = 0.602639 4.2573e-06 Final line search alpha, max atom move = 1 4.2573e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72402 | 0.72402 | 0.72402 | 0.0 | 84.75 Neigh | 0.047805 | 0.047805 | 0.047805 | 0.0 | 5.60 Comm | 0.021546 | 0.021546 | 0.021546 | 0.0 | 2.52 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00053048 | 0.00053048 | 0.00053048 | 0.0 | 0.06 Other | | 0.06022 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27830 ave 27830 max 27830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27830 Ave neighs/atom = 239.914 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 : 335051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335051 -514.33541 -514.33541 223.43466 61.978049 42.499403 565.82652 -514.33541 0 335100 -514.33695 -514.33695 -16.179882 -19.930488 -20.724926 -7.884231 -514.33695 0 335200 -514.33711 -514.33711 -13.684568 -5.2631606 -5.7281856 -30.062357 -514.33711 0 335300 -514.33712 -514.33712 1.7429768 2.6367474 2.1390653 0.45311775 -514.33712 0 335400 -514.33712 -514.33712 -0.01454557 0.033319752 0.293325 -0.37028146 -514.33712 0 335500 -514.33712 -514.33712 0.0018081195 0.034411606 -0.012949607 -0.01603764 -514.33712 0 335546 -514.33712 -514.33712 -0.011895504 0.035850983 -0.043702688 -0.027834807 -514.33712 0 Loop time of 0.892946 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 = -514.335409301 -514.337117907 -514.337117907 Force two-norm initial, final = 0.471904 5.17225e-05 Force max component initial, final = 0.448299 3.46382e-05 Final line search alpha, max atom move = 1 3.46382e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73755 | 0.73755 | 0.73755 | 0.0 | 82.60 Neigh | 0.070522 | 0.070522 | 0.070522 | 0.0 | 7.90 Comm | 0.02324 | 0.02324 | 0.02324 | 0.0 | 2.60 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.07 Other | | 0.06092 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27842 ave 27842 max 27842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27842 Ave neighs/atom = 240.017 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 : 335546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335546 -514.30648 -514.30648 136.24005 52.587464 20.597186 335.53551 -514.30648 0 335600 -514.307 -514.307 -3.6379165 31.826189 -17.424822 -25.315116 -514.307 0 335700 -514.30704 -514.30704 4.2623033 -1.1706592 3.6399062 10.317663 -514.30704 0 335800 -514.30705 -514.30705 -1.9070982 -1.3563948 -8.2599291 3.8950293 -514.30705 0 335900 -514.30705 -514.30705 0.13562587 0.16336283 0.051554062 0.19196071 -514.30705 0 336000 -514.30705 -514.30705 0.39101939 -0.13603913 0.12868598 1.1804113 -514.30705 0 336100 -514.30705 -514.30705 0.049496236 -0.050547212 0.11862135 0.08041457 -514.30705 0 336200 -514.30705 -514.30705 0.035657767 0.031747106 0.047789899 0.027436295 -514.30705 0 336300 -514.30705 -514.30705 0.03000286 0.064352565 0.024270232 0.0013857844 -514.30705 0 336320 -514.30705 -514.30705 0.00037504976 0.00044252075 3.7146343e-05 0.0006454822 -514.30705 0 Loop time of 1.36843 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 = -514.306481752 -514.307051946 -514.307051946 Force two-norm initial, final = 0.279512 4.43299e-06 Force max component initial, final = 0.265938 1.04939e-06 Final line search alpha, max atom move = 1 1.04939e-06 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1678 | 1.1678 | 1.1678 | 0.0 | 85.34 Neigh | 0.06788 | 0.06788 | 0.06788 | 0.0 | 4.96 Comm | 0.03424 | 0.03424 | 0.03424 | 0.0 | 2.50 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00089312 | 0.00089312 | 0.00089312 | 0.0 | 0.07 Other | | 0.09741 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27828 ave 27828 max 27828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27828 Ave neighs/atom = 239.897 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 : 336320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336320 -514.30588 -514.30588 34.843784 18.75119 -0.9167165 86.696879 -514.30588 0 336400 -514.30592 -514.30592 -0.57983294 0.4535543 -1.6980092 -0.49504393 -514.30592 0 336500 -514.30593 -514.30593 -1.3246069 -2.2911018 -2.1204125 0.43769349 -514.30593 0 336600 -514.30593 -514.30593 -0.053041443 0.054426019 -0.049013948 -0.1645364 -514.30593 0 336700 -514.30593 -514.30593 -8.6678701e-05 -0.0012313116 0.0011709982 -0.00019972272 -514.30593 0 336800 -514.30593 -514.30593 -6.4960168e-05 -6.0961677e-05 -6.3230418e-05 -7.068841e-05 -514.30593 0 336837 -514.30593 -514.30593 6.3399225e-07 -1.8764192e-06 -1.129989e-06 4.908385e-06 -514.30593 0 Loop time of 0.874161 on 1 procs for 517 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.305881553 -514.305925934 -514.305925934 Force two-norm initial, final = 0.0730094 4.27584e-09 Force max component initial, final = 0.0687289 3.89112e-09 Final line search alpha, max atom move = 1 3.89112e-09 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76999 | 0.76999 | 0.76999 | 0.0 | 88.08 Neigh | 0.018478 | 0.018478 | 0.018478 | 0.0 | 2.11 Comm | 0.021055 | 0.021055 | 0.021055 | 0.0 | 2.41 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.06 Other | | 0.06395 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27833 ave 27833 max 27833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27833 Ave neighs/atom = 239.94 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 : 336837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336837 -514.33306 -514.33306 -69.539981 -22.901621 -22.109652 -163.60867 -514.33306 0 336900 -514.33334 -514.33334 4.8365067 10.85622 14.372321 -10.719021 -514.33334 0 337000 -514.33335 -514.33335 -3.3370086 -6.0588571 -2.9783135 -0.97385516 -514.33335 0 337100 -514.33335 -514.33335 -0.5770532 -1.9720288 -0.30093499 0.54180423 -514.33335 0 337200 -514.33335 -514.33335 0.00014705879 -0.00048333583 -0.00067285958 0.0015973718 -514.33335 0 337300 -514.33335 -514.33335 1.5498568e-05 -1.0534171e-06 1.3026265e-06 4.6246496e-05 -514.33335 0 337400 -514.33335 -514.33335 -2.4951898e-08 1.0136961e-08 -4.3017128e-08 -4.1975528e-08 -514.33335 0 337402 -514.33335 -514.33335 -1.4928033e-08 -2.7280909e-08 1.509272e-08 -3.2595911e-08 -514.33335 0 Loop time of 0.998845 on 1 procs for 565 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.333060031 -514.333347977 -514.333347977 Force two-norm initial, final = 0.146155 3.82844e-11 Force max component initial, final = 0.129706 2.58409e-11 Final line search alpha, max atom move = 1 2.58409e-11 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85801 | 0.85801 | 0.85801 | 0.0 | 85.90 Neigh | 0.043677 | 0.043677 | 0.043677 | 0.0 | 4.37 Comm | 0.024832 | 0.024832 | 0.024832 | 0.0 | 2.49 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.07 Other | | 0.07151 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27847 ave 27847 max 27847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27847 Ave neighs/atom = 240.06 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 : 337402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337402 -514.38809 -514.38809 -167.20175 -53.842868 -42.764346 -404.99804 -514.38809 0 337500 -514.38927 -514.38927 11.134922 18.522217 -4.2633767 19.145926 -514.38927 0 337600 -514.3893 -514.3893 1.6802259 -1.1457391 3.3768143 2.8096024 -514.3893 0 337700 -514.3893 -514.3893 1.0132537 -0.58672437 1.3271361 2.2993492 -514.3893 0 337800 -514.3893 -514.3893 0.0057153194 -0.027570026 0.041801024 0.0029149602 -514.3893 0 337900 -514.3893 -514.3893 0.093657309 0.12312716 0.1009807 0.056864063 -514.3893 0 338000 -514.3893 -514.3893 0.0023907179 0.0056518672 -0.014367488 0.015887775 -514.3893 0 338068 -514.3893 -514.3893 0.00025670206 0.00053705334 -5.6993799e-05 0.00029004664 -514.3893 0 Loop time of 1.22129 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 = -514.388085186 -514.389301287 -514.389301287 Force two-norm initial, final = 0.348091 7.36918e-07 Force max component initial, final = 0.321034 4.25609e-07 Final line search alpha, max atom move = 1 4.25609e-07 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0395 | 1.0395 | 1.0395 | 0.0 | 85.12 Neigh | 0.060995 | 0.060995 | 0.060995 | 0.0 | 4.99 Comm | 0.030778 | 0.030778 | 0.030778 | 0.0 | 2.52 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.02 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.06 Other | | 0.08899 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27869 ave 27869 max 27869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27869 Ave neighs/atom = 240.25 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 : 338068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338068 -514.47141 -514.47141 -253.36082 -63.376704 -64.314025 -632.39173 -514.47141 0 338100 -514.47371 -514.47371 -205.07717 -194.1459 -106.05891 -315.0267 -514.47371 0 338200 -514.47399 -514.47399 -6.7054147 -23.871644 3.4052591 0.35014094 -514.47399 0 338300 -514.474 -514.474 4.1707141 1.1215986 6.3173894 5.0731542 -514.474 0 338400 -514.474 -514.474 -0.73533099 -2.7661262 0.70159145 -0.14145819 -514.474 0 338500 -514.474 -514.474 -0.15087127 -0.38532587 -0.035378911 -0.031909033 -514.474 0 338600 -514.474 -514.474 -0.074224816 -0.10723845 -0.1675687 0.052132705 -514.474 0 338644 -514.474 -514.474 -0.0014494457 -0.010997459 -0.0039183927 0.010567515 -514.474 0 Loop time of 1.02636 on 1 procs for 576 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.471411091 -514.474000267 -514.474000267 Force two-norm initial, final = 0.53699 1.3511e-05 Force max component initial, final = 0.501142 8.71185e-06 Final line search alpha, max atom move = 1 8.71185e-06 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86779 | 0.86779 | 0.86779 | 0.0 | 84.55 Neigh | 0.059137 | 0.059137 | 0.059137 | 0.0 | 5.76 Comm | 0.026304 | 0.026304 | 0.026304 | 0.0 | 2.56 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.06 Other | | 0.07231 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27908 ave 27908 max 27908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27908 Ave neighs/atom = 240.586 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 : 338644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338644 -514.58312 -514.58312 -315.85276 -32.579246 -85.434621 -829.54441 -514.58312 0 338700 -514.58686 -514.58686 -28.309432 -34.937029 12.827642 -62.818909 -514.58686 0 338800 -514.58714 -514.58714 -3.5600984 -11.301447 -0.099489089 0.72064061 -514.58714 0 338900 -514.58714 -514.58714 2.4104622 6.4613645 2.4304303 -1.6604084 -514.58714 0 339000 -514.58714 -514.58714 2.5822655 -2.2141025 3.4629936 6.4979056 -514.58714 0 339100 -514.58715 -514.58715 -0.55185916 -0.18506263 -0.87647809 -0.59403676 -514.58715 0 339163 -514.58715 -514.58715 0.0032357779 0.010020132 -0.00092320139 0.00061040271 -514.58715 0 Loop time of 0.960141 on 1 procs for 519 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.583121736 -514.587145095 -514.587145095 Force two-norm initial, final = 0.698818 8.92944e-06 Force max component initial, final = 0.657109 7.93365e-06 Final line search alpha, max atom move = 1 7.93365e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81145 | 0.81145 | 0.81145 | 0.0 | 84.51 Neigh | 0.05497 | 0.05497 | 0.05497 | 0.0 | 5.73 Comm | 0.024386 | 0.024386 | 0.024386 | 0.0 | 2.54 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.06 Other | | 0.06861 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27912 ave 27912 max 27912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27912 Ave neighs/atom = 240.621 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 : 339163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339163 -514.72142 -514.72142 -349.51496 33.331713 -102.80672 -979.06987 -514.72142 0 339200 -514.7259 -514.7259 25.122495 74.650816 1.499191 -0.78252107 -514.7259 0 339300 -514.72653 -514.72653 5.6722074 23.321108 -5.379345 -0.92514055 -514.72653 0 339400 -514.72654 -514.72654 -0.50490156 2.6201464 -0.45259156 -3.6822595 -514.72654 0 339500 -514.72654 -514.72654 0.055128013 0.058097057 0.042144855 0.065142126 -514.72654 0 339555 -514.72654 -514.72654 -0.0026312773 -0.003682344 -0.002636045 -0.0015754428 -514.72654 0 Loop time of 0.697754 on 1 procs for 392 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.721424018 -514.726535998 -514.726535998 Force two-norm initial, final = 0.822634 4.64508e-06 Force max component initial, final = 0.775181 2.91397e-06 Final line search alpha, max atom move = 1 2.91397e-06 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58026 | 0.58026 | 0.58026 | 0.0 | 83.16 Neigh | 0.050104 | 0.050104 | 0.050104 | 0.0 | 7.18 Comm | 0.01828 | 0.01828 | 0.01828 | 0.0 | 2.62 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.06 Other | | 0.0486 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27924 ave 27924 max 27924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27924 Ave neighs/atom = 240.724 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 : 339555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339555 -514.88132 -514.88132 -351.2376 121.99151 -111.13522 -1064.5691 -514.88132 0 339600 -514.88647 -514.88647 -18.8255 -35.431172 81.543218 -102.58855 -514.88647 0 339700 -514.88687 -514.88687 1.2338315 0.64491596 0.77245845 2.2841202 -514.88687 0 339800 -514.88687 -514.88687 -0.40441907 -0.72369486 -0.63149319 0.14193085 -514.88687 0 339900 -514.88687 -514.88687 -0.39389994 -0.096501728 -0.32298452 -0.76221359 -514.88687 0 340000 -514.88687 -514.88687 -0.021089098 -0.01770896 -0.014502448 -0.031055887 -514.88687 0 340100 -514.88687 -514.88687 -0.0016423133 -0.0014589626 -0.001985961 -0.0014820164 -514.88687 0 340200 -514.88687 -514.88687 -0.00025831021 -0.0012522745 0.0003840401 9.3303738e-05 -514.88687 0 340300 -514.88687 -514.88687 3.952738e-09 1.0549884e-07 -1.3751234e-07 4.3871718e-08 -514.88687 0 340400 -514.88687 -514.88687 -2.6107952e-09 -1.3819279e-09 -2.9971334e-09 -3.4533245e-09 -514.88687 0 Loop time of 1.40456 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 = -514.881317959 -514.886870047 -514.886870047 Force two-norm initial, final = 0.897783 5.20917e-12 Force max component initial, final = 0.842454 2.73293e-12 Final line search alpha, max atom move = 1 2.73293e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2143 | 1.2143 | 1.2143 | 0.0 | 86.45 Neigh | 0.054984 | 0.054984 | 0.054984 | 0.0 | 3.91 Comm | 0.034749 | 0.034749 | 0.034749 | 0.0 | 2.47 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.001009 | 0.001009 | 0.001009 | 0.0 | 0.07 Other | | 0.09931 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27932 ave 27932 max 27932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27932 Ave neighs/atom = 240.793 Neighbor list builds = 85 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 340400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340400 -515.05419 -515.05419 -323.06392 214.74567 -106.44844 -1077.489 -515.05419 0 340500 -515.05943 -515.05943 7.39962 20.626501 -0.82438835 2.3967474 -515.05943 0 340600 -515.05946 -515.05946 -1.9622082 -0.73729904 -0.22010984 -4.9292158 -515.05946 0 340700 -515.05946 -515.05946 -0.50939903 -0.40600671 -0.36427223 -0.75791813 -515.05946 0 340800 -515.05946 -515.05946 -0.029573402 0.56492132 -0.50848248 -0.14515905 -515.05946 0 340900 -515.05946 -515.05946 0.055305762 -0.12748627 0.059749882 0.23365367 -515.05946 0 341000 -515.05946 -515.05946 0.0068559749 0.025555915 -0.016679283 0.011691292 -515.05946 0 341066 -515.05946 -515.05946 0.003875048 0.0025579249 0.001985546 0.007081673 -515.05946 0 Loop time of 1.14618 on 1 procs for 666 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.054190214 -515.059464315 -515.059464315 Force two-norm initial, final = 0.918052 6.24036e-06 Force max component initial, final = 0.852277 5.602e-06 Final line search alpha, max atom move = 1 5.602e-06 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97984 | 0.97984 | 0.97984 | 0.0 | 85.49 Neigh | 0.055295 | 0.055295 | 0.055295 | 0.0 | 4.82 Comm | 0.029138 | 0.029138 | 0.029138 | 0.0 | 2.54 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00076866 | 0.00076866 | 0.00076866 | 0.0 | 0.07 Other | | 0.08099 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27932 ave 27932 max 27932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27932 Ave neighs/atom = 240.793 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 : 341066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341066 -515.22857 -515.22857 -277.01323 284.25686 -89.300746 -1025.9958 -515.22857 0 341100 -515.23277 -515.23277 -224.69282 -307.73168 -182.34595 -184.00082 -515.23277 0 341200 -515.23302 -515.23302 7.8957275 19.679769 -9.6728261 13.68024 -515.23302 0 341300 -515.23303 -515.23303 7.5728465 0.28665747 6.4395944 15.992288 -515.23303 0 341400 -515.23303 -515.23303 0.27366667 -1.8606261 2.7311565 -0.049530425 -515.23303 0 341500 -515.23303 -515.23303 0.017835259 -0.17887886 -0.18959889 0.42198353 -515.23303 0 341600 -515.23303 -515.23303 -0.037579058 0.038166103 0.092254225 -0.2431575 -515.23303 0 341700 -515.23303 -515.23303 0.072069488 0.06690601 0.078001745 0.071300708 -515.23303 0 341800 -515.23303 -515.23303 0.00038034512 0.0010843792 -0.0010502353 0.0011068915 -515.23303 0 341900 -515.23303 -515.23303 4.7164766e-07 6.8676983e-07 2.9660592e-08 6.9851256e-07 -515.23303 0 342000 -515.23303 -515.23303 -3.780029e-08 -4.1556873e-08 -3.2294064e-08 -3.9549935e-08 -515.23303 0 342046 -515.23303 -515.23303 -2.2927165e-09 -7.0931495e-09 1.4117052e-09 -1.1967052e-09 -515.23303 0 Loop time of 1.67065 on 1 procs for 980 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.2285702 -515.233034601 -515.233034601 Force two-norm initial, final = 0.886502 8.69553e-12 Force max component initial, final = 0.811221 5.6054e-12 Final line search alpha, max atom move = 1 5.6054e-12 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4391 | 1.4391 | 1.4391 | 0.0 | 86.14 Neigh | 0.068997 | 0.068997 | 0.068997 | 0.0 | 4.13 Comm | 0.041601 | 0.041601 | 0.041601 | 0.0 | 2.49 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.02 Modify | 0.0011041 | 0.0011041 | 0.0011041 | 0.0 | 0.07 Other | | 0.1195 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27932 ave 27932 max 27932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27932 Ave neighs/atom = 240.793 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 : 342046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342046 -515.39183 -515.39183 -229.43936 301.8601 -66.222241 -923.95593 -515.39183 0 342100 -515.39508 -515.39508 -58.772681 -46.77932 -95.560262 -33.978463 -515.39508 0 342200 -515.39521 -515.39521 2.7709783 2.6074958 2.6811604 3.0242786 -515.39521 0 342300 -515.39521 -515.39521 1.2342305 0.80482491 0.71591644 2.1819503 -515.39521 0 342400 -515.39522 -515.39522 -2.1330132 -1.2254587 -3.9509677 -1.2226132 -515.39522 0 342500 -515.39522 -515.39522 -0.03190623 0.096424151 -0.28023146 0.088088617 -515.39522 0 342600 -515.39522 -515.39522 -0.76201543 -0.57833064 -0.62934276 -1.0783729 -515.39522 0 342700 -515.39522 -515.39522 0.030330842 0.11179676 0.038630383 -0.059434616 -515.39522 0 342800 -515.39522 -515.39522 -1.4366478e-05 -0.0028265677 0.0023286955 0.00045477275 -515.39522 0 342900 -515.39522 -515.39522 0.00013846789 9.7350828e-05 0.00020852229 0.00010953055 -515.39522 0 342914 -515.39522 -515.39522 3.6120309e-06 3.9582426e-05 -2.7138621e-05 -1.6077124e-06 -515.39522 0 Loop time of 1.52138 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 = -515.391829096 -515.395215731 -515.395215731 Force two-norm initial, final = 0.806479 3.91677e-08 Force max component initial, final = 0.730306 3.12721e-08 Final line search alpha, max atom move = 1 3.12721e-08 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3164 | 1.3164 | 1.3164 | 0.0 | 86.53 Neigh | 0.054152 | 0.054152 | 0.054152 | 0.0 | 3.56 Comm | 0.037746 | 0.037746 | 0.037746 | 0.0 | 2.48 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.02 Modify | 0.0009973 | 0.0009973 | 0.0009973 | 0.0 | 0.07 Other | | 0.1118 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27920 ave 27920 max 27920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27920 Ave neighs/atom = 240.69 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 : 342914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342914 -515.53189 -515.53189 -185.78107 258.85649 -38.255794 -777.94392 -515.53189 0 343000 -515.53409 -515.53409 9.2446771 28.219301 -30.849606 30.364336 -515.53409 0 343100 -515.53414 -515.53414 1.3298006 -2.2437042 -3.6556777 9.8887836 -515.53414 0 343200 -515.53414 -515.53414 4.163352 5.8611388 7.2323977 -0.60348051 -515.53414 0 343300 -515.53414 -515.53414 -0.064396257 -0.068131151 0.013087867 -0.13814549 -515.53414 0 343400 -515.53414 -515.53414 -0.049408223 -0.0049811971 -0.27362682 0.13038335 -515.53414 0 343500 -515.53414 -515.53414 -0.045959547 -0.11052104 -0.016253491 -0.011104109 -515.53414 0 343571 -515.53414 -515.53414 0.0018206216 0.0044863377 -0.0024367863 0.0034123133 -515.53414 0 Loop time of 1.16048 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 = -515.531892888 -515.534139153 -515.534139153 Force two-norm initial, final = 0.678211 8.44788e-06 Force max component initial, final = 0.614746 3.54388e-06 Final line search alpha, max atom move = 1 3.54388e-06 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97184 | 0.97184 | 0.97184 | 0.0 | 83.75 Neigh | 0.075874 | 0.075874 | 0.075874 | 0.0 | 6.54 Comm | 0.030196 | 0.030196 | 0.030196 | 0.0 | 2.60 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.07 Other | | 0.08163 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27920 ave 27920 max 27920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27920 Ave neighs/atom = 240.69 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 : 343571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343571 -515.63851 -515.63851 -146.08871 162.03908 -3.9454765 -596.35974 -515.63851 0 343600 -515.63965 -515.63965 42.796728 18.866217 29.105915 80.418052 -515.63965 0 343700 -515.63973 -515.63973 -10.709053 -5.8101713 -18.929758 -7.3872292 -515.63973 0 343800 -515.63974 -515.63974 -0.0087454783 -0.39996116 0.32036142 0.053363308 -515.63974 0 343900 -515.63974 -515.63974 0.10864607 0.090346877 0.12192552 0.11366581 -515.63974 0 343973 -515.63974 -515.63974 0.038130765 0.037812289 0.03909797 0.037482035 -515.63974 0 Loop time of 0.730218 on 1 procs for 402 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.638509701 -515.639737573 -515.639737573 Force two-norm initial, final = 0.51013 5.22963e-05 Force max component initial, final = 0.47117 3.08871e-05 Final line search alpha, max atom move = 1 3.08871e-05 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61931 | 0.61931 | 0.61931 | 0.0 | 84.81 Neigh | 0.03877 | 0.03877 | 0.03877 | 0.0 | 5.31 Comm | 0.018552 | 0.018552 | 0.018552 | 0.0 | 2.54 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 0.07 Other | | 0.05296 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27918 ave 27918 max 27918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27918 Ave neighs/atom = 240.672 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343973 -515.70437 -515.70437 -110.15989 25.812416 35.767819 -392.05991 -515.70437 0 344000 -515.7048 -515.7048 12.125044 25.462002 0.60946823 10.30366 -515.7048 0 344100 -515.70485 -515.70485 -0.2949723 -1.674631 -1.6957734 2.4854874 -515.70485 0 344200 -515.70485 -515.70485 -0.29427373 0.020257882 -0.67904245 -0.22403662 -515.70485 0 344300 -515.70485 -515.70485 -0.0044167508 -0.0059073527 -0.0029865318 -0.0043563678 -515.70485 0 344400 -515.70485 -515.70485 -3.9146644e-09 4.9494738e-07 -4.0497244e-07 -1.0171893e-07 -515.70485 0 344481 -515.70485 -515.70485 -8.1992572e-09 -1.1929608e-08 -1.4443087e-08 1.7749234e-09 -515.70485 0 Loop time of 0.839023 on 1 procs for 508 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.704367906 -515.70484908 -515.70484908 Force two-norm initial, final = 0.324898 2.14557e-11 Force max component initial, final = 0.309718 1.14086e-11 Final line search alpha, max atom move = 1 1.14086e-11 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72285 | 0.72285 | 0.72285 | 0.0 | 86.15 Neigh | 0.035404 | 0.035404 | 0.035404 | 0.0 | 4.22 Comm | 0.020675 | 0.020675 | 0.020675 | 0.0 | 2.46 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.07 Other | | 0.05941 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27920 ave 27920 max 27920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27920 Ave neighs/atom = 240.69 Neighbor list builds = 48 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344481 -515.72589 -515.72589 -77.092918 -129.3885 78.216318 -180.10658 -515.72589 0 344500 -515.72596 -515.72596 37.805937 40.202498 38.726228 34.489084 -515.72596 0 344600 -515.72598 -515.72598 0.66973239 -2.9462048 3.3621648 1.5932371 -515.72598 0 344700 -515.72598 -515.72598 1.2320351 2.5657514 0.039179795 1.0911739 -515.72598 0 344800 -515.72598 -515.72598 0.017640665 0.023297169 0.013226347 0.016398478 -515.72598 0 344900 -515.72598 -515.72598 -1.1618902e-06 -4.2607023e-06 -3.6813762e-07 1.1431695e-06 -515.72598 0 344921 -515.72598 -515.72598 1.9973649e-06 -4.9424291e-07 3.1431235e-07 6.1720253e-06 -515.72598 0 Loop time of 0.794942 on 1 procs for 440 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.725888897 -515.725976991 -515.725976991 Force two-norm initial, final = 0.189153 7.76812e-09 Force max component initial, final = 0.142268 4.87539e-09 Final line search alpha, max atom move = 1 4.87539e-09 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68225 | 0.68225 | 0.68225 | 0.0 | 85.82 Neigh | 0.034005 | 0.034005 | 0.034005 | 0.0 | 4.28 Comm | 0.019833 | 0.019833 | 0.019833 | 0.0 | 2.49 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.07 Other | | 0.0582 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27933 ave 27933 max 27933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27933 Ave neighs/atom = 240.802 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 : 344921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344921 -515.70354 -515.70354 -44.000714 -278.9974 120.92621 26.06905 -515.70354 0 345000 -515.70359 -515.70359 1.0173141 2.2244378 0.32257534 0.50492899 -515.70359 0 345100 -515.7036 -515.7036 0.033373228 0.057841545 0.023581546 0.018696594 -515.7036 0 345200 -515.7036 -515.7036 0.021983062 0.037787492 -0.0075844801 0.035746173 -515.7036 0 345276 -515.7036 -515.7036 0.086894328 0.079521865 0.092887587 0.088273532 -515.7036 0 Loop time of 0.596095 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.703543499 -515.703595164 -515.703595164 Force two-norm initial, final = 0.243046 0.000119287 Force max component initial, final = 0.220371 7.33615e-05 Final line search alpha, max atom move = 1 7.33615e-05 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53254 | 0.53254 | 0.53254 | 0.0 | 89.34 Neigh | 0.0042591 | 0.0042591 | 0.0042591 | 0.0 | 0.71 Comm | 0.013976 | 0.013976 | 0.013976 | 0.0 | 2.34 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.01 Modify | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.08 Other | | 0.04477 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27941 ave 27941 max 27941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27941 Ave neighs/atom = 240.871 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 : 345276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345276 -515.64169 -515.64169 -6.7042198 -398.20957 161.96638 216.13053 -515.64169 0 345300 -515.64198 -515.64198 3.5736718 4.2615818 2.1064466 4.3529869 -515.64198 0 345400 -515.642 -515.642 -0.0529931 0.23664845 -0.29679887 -0.098828877 -515.642 0 345500 -515.642 -515.642 -0.20672667 0.60727334 -1.1926109 -0.034842486 -515.642 0 345600 -515.642 -515.642 0.066202012 0.020641905 0.053038584 0.12492555 -515.642 0 345700 -515.642 -515.642 -0.00080287795 -0.00079416763 -0.0007777649 -0.00083670132 -515.642 0 345800 -515.642 -515.642 -1.9466678e-07 2.2040006e-06 -1.7560982e-06 -1.0319027e-06 -515.642 0 345885 -515.642 -515.642 -4.538427e-08 -5.3382091e-08 -2.1444268e-08 -6.1326453e-08 -515.642 0 Loop time of 1.00449 on 1 procs for 609 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.641693787 -515.642003132 -515.642003132 Force two-norm initial, final = 0.388471 6.80317e-11 Force max component initial, final = 0.314527 4.84348e-11 Final line search alpha, max atom move = 1 4.84348e-11 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89024 | 0.89024 | 0.89024 | 0.0 | 88.63 Neigh | 0.015847 | 0.015847 | 0.015847 | 0.0 | 1.58 Comm | 0.024025 | 0.024025 | 0.024025 | 0.0 | 2.39 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.07 Other | | 0.07354 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27933 ave 27933 max 27933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27933 Ave neighs/atom = 240.802 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 : 345885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345885 -515.54798 -515.54798 34.753506 -471.76648 195.27512 380.75188 -515.54798 0 345900 -515.54864 -515.54864 16.263244 7.7821211 16.626827 24.380783 -515.54864 0 346000 -515.54874 -515.54874 -0.23735662 -0.81189617 -0.014627345 0.11445366 -515.54874 0 346100 -515.54874 -515.54874 0.75290238 0.074093964 1.0678732 1.1167399 -515.54874 0 346200 -515.54874 -515.54874 0.0023244824 0.0095849416 -0.0072014387 0.0045899444 -515.54874 0 346300 -515.54874 -515.54874 0.0015528488 0.0039101014 0.00016212689 0.00058631813 -515.54874 0 346302 -515.54874 -515.54874 5.2109068e-08 -1.8483256e-06 4.1781061e-05 -3.9776408e-05 -515.54874 0 Loop time of 0.70019 on 1 procs for 417 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.547982747 -515.548736302 -515.548736302 Force two-norm initial, final = 0.518311 2.40122e-07 Force max component initial, final = 0.372631 5.04186e-08 Final line search alpha, max atom move = 1 5.04186e-08 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6008 | 0.6008 | 0.6008 | 0.0 | 85.80 Neigh | 0.031639 | 0.031639 | 0.031639 | 0.0 | 4.52 Comm | 0.017654 | 0.017654 | 0.017654 | 0.0 | 2.52 Output | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.10 Modify | 0.00044441 | 0.00044441 | 0.00044441 | 0.0 | 0.06 Other | | 0.04896 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27959 ave 27959 max 27959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27959 Ave neighs/atom = 241.026 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 : 346302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346302 -515.46133 -515.46133 147.88717 51.904597 -104.63123 496.38814 -515.46133 0 346400 -515.4622 -515.4622 -6.6507465 -5.8397169 -7.8455189 -6.2670038 -515.4622 0 346500 -515.4622 -515.4622 0.057787018 -0.0055351359 0.19826063 -0.019364438 -515.4622 0 346600 -515.4622 -515.4622 0.012996 -0.024588454 0.036392356 0.027184099 -515.4622 0 346700 -515.4622 -515.4622 4.7267879e-06 3.6804157e-05 -2.3862358e-05 1.2385651e-06 -515.4622 0 346800 -515.4622 -515.4622 1.5547777e-08 2.5998679e-08 1.9785396e-10 2.0446798e-08 -515.4622 0 346829 -515.4622 -515.4622 -7.9279949e-09 -1.4064003e-08 -2.4577246e-09 -7.2622566e-09 -515.4622 0 Loop time of 0.894265 on 1 procs for 527 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.461328443 -515.462201263 -515.462201263 Force two-norm initial, final = 0.422436 1.40444e-11 Force max component initial, final = 0.392099 1.11107e-11 Final line search alpha, max atom move = 1 1.11107e-11 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77916 | 0.77916 | 0.77916 | 0.0 | 87.13 Neigh | 0.027592 | 0.027592 | 0.027592 | 0.0 | 3.09 Comm | 0.022011 | 0.022011 | 0.022011 | 0.0 | 2.46 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 0.07 Other | | 0.06473 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27955 ave 27955 max 27955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27955 Ave neighs/atom = 240.991 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 : 346829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346829 -515.33145 -515.33145 99.439443 -466.27954 172.47595 592.12192 -515.33145 0 346900 -515.3331 -515.3331 -10.674471 -12.798768 -0.93482699 -18.289817 -515.3331 0 347000 -515.33313 -515.33313 -1.044926 -2.3625467 -1.2366293 0.46439815 -515.33313 0 347100 -515.33313 -515.33313 -0.71163858 -1.289983 -0.59623618 -0.24869659 -515.33313 0 347200 -515.33313 -515.33313 -0.37613911 -0.42273116 -0.38058474 -0.32510142 -515.33313 0 347300 -515.33313 -515.33313 0.0013586399 -0.0032071509 -0.010421176 0.017704247 -515.33313 0 347400 -515.33313 -515.33313 2.1443778e-05 0.0001112029 5.0420888e-05 -9.7292457e-05 -515.33313 0 347475 -515.33313 -515.33313 -2.7320746e-07 -1.09783e-05 2.8742931e-07 9.8712479e-06 -515.33313 0 Loop time of 1.10853 on 1 procs for 646 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.33144995 -515.33313118 -515.33313118 Force two-norm initial, final = 0.637461 1.17721e-08 Force max component initial, final = 0.467779 8.67599e-09 Final line search alpha, max atom move = 1 8.67599e-09 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95291 | 0.95291 | 0.95291 | 0.0 | 85.96 Neigh | 0.047947 | 0.047947 | 0.047947 | 0.0 | 4.33 Comm | 0.027496 | 0.027496 | 0.027496 | 0.0 | 2.48 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 0.07 Other | | 0.07929 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27955 ave 27955 max 27955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27955 Ave neighs/atom = 240.991 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 : 347475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347475 -515.19368 -515.19368 148.89497 -424.70719 179.91766 691.47443 -515.19368 0 347500 -515.19572 -515.19572 -123.04982 -170.71315 -40.84316 -157.59316 -515.19572 0 347600 -515.19588 -515.19588 -3.2969625 -1.5706443 -0.51590848 -7.8043347 -515.19588 0 347700 -515.19588 -515.19588 -0.75620961 -0.52986451 -0.81498914 -0.92377519 -515.19588 0 347800 -515.19588 -515.19588 -0.1877353 -0.2992567 -0.23300564 -0.030943554 -515.19588 0 347900 -515.19588 -515.19588 0.01686282 -0.030738317 0.085882988 -0.0045562098 -515.19588 0 348000 -515.19588 -515.19588 -0.00048222492 -0.00055341504 -0.0012837312 0.0003904715 -515.19588 0 348100 -515.19588 -515.19588 5.2178282e-08 -3.8109689e-07 2.0522251e-06 -1.5145934e-06 -515.19588 0 348168 -515.19588 -515.19588 -2.8038611e-07 -5.4506769e-08 -4.143532e-07 -3.7229837e-07 -515.19588 0 Loop time of 1.17078 on 1 procs for 693 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.193683136 -515.19587769 -515.19587769 Force two-norm initial, final = 0.687251 4.43138e-10 Force max component initial, final = 0.546338 3.27413e-10 Final line search alpha, max atom move = 1 3.27413e-10 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0203 | 1.0203 | 1.0203 | 0.0 | 87.14 Neigh | 0.036218 | 0.036218 | 0.036218 | 0.0 | 3.09 Comm | 0.02884 | 0.02884 | 0.02884 | 0.0 | 2.46 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 0.07 Other | | 0.08448 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27939 ave 27939 max 27939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27939 Ave neighs/atom = 240.853 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 : 348168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348168 -515.05909 -515.05909 196.76342 -337.24879 174.62448 752.91458 -515.05909 0 348200 -515.06135 -515.06135 23.073933 27.268766 22.567852 19.385182 -515.06135 0 348300 -515.0616 -515.0616 1.347201 0.28437561 0.66805703 3.0891702 -515.0616 0 348400 -515.0616 -515.0616 -0.0085473688 0.038142893 -0.047874765 -0.015910234 -515.0616 0 348500 -515.0616 -515.0616 -0.004268131 -0.0041636949 -0.0033550193 -0.0052856788 -515.0616 0 348600 -515.0616 -515.0616 4.4375222e-08 -7.6693561e-08 7.0786327e-07 -4.9804405e-07 -515.0616 0 348679 -515.0616 -515.0616 -5.3187842e-10 -6.8684864e-09 -8.1592918e-09 1.3432143e-08 -515.0616 0 Loop time of 0.88219 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 = -515.059092595 -515.061601198 -515.061601198 Force two-norm initial, final = 0.698361 1.47628e-11 Force max component initial, final = 0.594991 1.06139e-11 Final line search alpha, max atom move = 1 1.06139e-11 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76997 | 0.76997 | 0.76997 | 0.0 | 87.28 Neigh | 0.025237 | 0.025237 | 0.025237 | 0.0 | 2.86 Comm | 0.021724 | 0.021724 | 0.021724 | 0.0 | 2.46 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.07 Other | | 0.06455 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 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 : 348679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348679 -514.9376 -514.9376 231.16037 -225.96932 157.15973 762.2907 -514.9376 0 348700 -514.93973 -514.93973 2.0189574 80.683178 -2.6502662 -71.976039 -514.93973 0 348800 -514.9401 -514.9401 2.3202629 5.6929131 0.37448552 0.89339017 -514.9401 0 348900 -514.9401 -514.9401 0.51139619 1.096737 0.34938384 0.088067724 -514.9401 0 349000 -514.9401 -514.9401 0.053348838 0.052645556 0.001126284 0.10627467 -514.9401 0 349100 -514.9401 -514.9401 0.00073833289 0.0046040344 -0.002277394 -0.0001116418 -514.9401 0 349114 -514.9401 -514.9401 9.3182654e-06 -0.00019297137 0.00035073948 -0.00012981332 -514.9401 0 Loop time of 0.782751 on 1 procs for 435 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 = -514.937602163 -514.940104373 -514.940104373 Force two-norm initial, final = 0.671218 4.56863e-07 Force max component initial, final = 0.602546 2.77307e-07 Final line search alpha, max atom move = 1 2.77307e-07 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66002 | 0.66002 | 0.66002 | 0.0 | 84.32 Neigh | 0.046753 | 0.046753 | 0.046753 | 0.0 | 5.97 Comm | 0.019908 | 0.019908 | 0.019908 | 0.0 | 2.54 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.01 Modify | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 0.07 Other | | 0.05542 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27931 ave 27931 max 27931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27931 Ave neighs/atom = 240.784 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 : 349114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349114 -514.83673 -514.83673 241.42631 -118.70054 129.54746 713.43202 -514.83673 0 349200 -514.83883 -514.83883 -18.878057 -33.341562 -14.747398 -8.5452121 -514.83883 0 349300 -514.83886 -514.83886 -0.5236672 0.16561002 0.41670654 -2.1533182 -514.83886 0 349400 -514.83886 -514.83886 -0.010105915 -0.12831951 0.31480312 -0.21680136 -514.83886 0 349500 -514.83886 -514.83886 -0.00083610962 0.0017426594 0.00084405549 -0.0050950438 -514.83886 0 349569 -514.83886 -514.83886 2.9317716e-06 1.6855649e-05 3.8089047e-05 -4.6149382e-05 -514.83886 0 Loop time of 0.806954 on 1 procs for 455 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.836725402 -514.838860517 -514.838860517 Force two-norm initial, final = 0.607337 4.92934e-08 Force max component initial, final = 0.564085 3.64877e-08 Final line search alpha, max atom move = 1 3.64877e-08 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68741 | 0.68741 | 0.68741 | 0.0 | 85.19 Neigh | 0.041963 | 0.041963 | 0.041963 | 0.0 | 5.20 Comm | 0.020283 | 0.020283 | 0.020283 | 0.0 | 2.51 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.07 Other | | 0.05665 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27911 ave 27911 max 27911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27911 Ave neighs/atom = 240.612 Neighbor list builds = 61 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349569 -514.76131 -514.76131 218.78531 -46.507492 95.467478 607.39594 -514.76131 0 349600 -514.76262 -514.76262 -133.85545 -72.02029 -233.8323 -95.713762 -514.76262 0 349700 -514.76279 -514.76279 -1.1047274 -0.35339777 -0.97676604 -1.9840185 -514.76279 0 349800 -514.76279 -514.76279 -0.51961822 -0.75526321 -0.47636083 -0.32723064 -514.76279 0 349900 -514.76279 -514.76279 -0.057797002 -0.070471279 -0.048964776 -0.053954952 -514.76279 0 350000 -514.76279 -514.76279 -6.5787954e-07 -0.00021376355 -0.00062383549 0.0008356254 -514.76279 0 350100 -514.76279 -514.76279 4.2548109e-08 -2.6267965e-08 9.2981334e-08 6.0930958e-08 -514.76279 0 350119 -514.76279 -514.76279 2.0272144e-08 3.2300992e-08 1.3455272e-08 1.5060168e-08 -514.76279 0 Loop time of 0.947992 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 = -514.761305789 -514.762786968 -514.762786968 Force two-norm initial, final = 0.507458 6.41498e-11 Force max component initial, final = 0.480388 2.55536e-11 Final line search alpha, max atom move = 1 2.55536e-11 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81694 | 0.81694 | 0.81694 | 0.0 | 86.18 Neigh | 0.039835 | 0.039835 | 0.039835 | 0.0 | 4.20 Comm | 0.023647 | 0.023647 | 0.023647 | 0.0 | 2.49 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.07 Other | | 0.0668 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27919 ave 27919 max 27919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27919 Ave neighs/atom = 240.681 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 : 350119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350119 -514.71382 -514.71382 167.92108 -10.574484 59.351276 454.98644 -514.71382 0 350200 -514.71455 -514.71455 -14.097411 -31.187917 2.0646647 -13.168981 -514.71455 0 350300 -514.71458 -514.71458 0.058546924 -0.050403121 -0.018802621 0.24484651 -514.71458 0 350400 -514.71458 -514.71458 6.6835229e-05 0.0023999263 0.0066057379 -0.0088051585 -514.71458 0 350500 -514.71458 -514.71458 4.1327788e-06 4.5007064e-06 4.3489428e-06 3.5486873e-06 -514.71458 0 350600 -514.71458 -514.71458 -1.4754075e-07 -8.5059334e-08 3.6745098e-08 -3.9430802e-07 -514.71458 0 350642 -514.71458 -514.71458 -2.8939189e-08 -3.8133339e-08 -4.0147848e-08 -8.5363805e-09 -514.71458 0 Loop time of 0.913065 on 1 procs for 523 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.713822724 -514.714576352 -514.714576352 Force two-norm initial, final = 0.374944 4.64995e-11 Force max component initial, final = 0.359944 3.17684e-11 Final line search alpha, max atom move = 1 3.17684e-11 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78545 | 0.78545 | 0.78545 | 0.0 | 86.02 Neigh | 0.038788 | 0.038788 | 0.038788 | 0.0 | 4.25 Comm | 0.022527 | 0.022527 | 0.022527 | 0.0 | 2.47 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.07 Other | | 0.06556 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27907 ave 27907 max 27907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27907 Ave neighs/atom = 240.578 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 : 350642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350642 -514.69503 -514.69503 102.25246 7.686284 25.358712 273.7124 -514.69503 0 350700 -514.69522 -514.69522 -10.726761 -0.68057588 -31.728106 0.22839987 -514.69522 0 350800 -514.69524 -514.69524 -0.36746726 -2.1467706 -5.1724862 6.216855 -514.69524 0 350900 -514.69524 -514.69524 2.5443198 2.7541259 3.6877528 1.1910807 -514.69524 0 351000 -514.69524 -514.69524 -0.40219348 -0.63056724 -0.47827723 -0.09773595 -514.69524 0 351100 -514.69524 -514.69524 0.29674823 0.35057961 0.21357966 0.32608542 -514.69524 0 351200 -514.69524 -514.69524 -0.0055011365 -0.020062061 0.0059687035 -0.0024100518 -514.69524 0 351300 -514.69524 -514.69524 -0.00015734963 -0.00037976138 0.00078717727 -0.00087946477 -514.69524 0 351392 -514.69524 -514.69524 -4.8415017e-07 3.2731188e-06 4.6952655e-07 -5.1950959e-06 -514.69524 0 Loop time of 1.29126 on 1 procs for 750 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.695026399 -514.695238395 -514.695238395 Force two-norm initial, final = 0.221784 2.85881e-08 Force max component initial, final = 0.216581 6.01528e-09 Final line search alpha, max atom move = 1 6.01528e-09 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1353 | 1.1353 | 1.1353 | 0.0 | 87.93 Neigh | 0.029951 | 0.029951 | 0.029951 | 0.0 | 2.32 Comm | 0.030962 | 0.030962 | 0.030962 | 0.0 | 2.40 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.02 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.06 Other | | 0.09392 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27901 ave 27901 max 27901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27901 Ave neighs/atom = 240.526 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 : 351392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351392 -514.70473 -514.70473 31.03338 21.424677 -5.5326083 77.208071 -514.70473 0 351400 -514.70475 -514.70475 37.914208 17.163116 64.731543 31.847966 -514.70475 0 351500 -514.70475 -514.70475 2.3860208 4.7871324 0.12462262 2.2463075 -514.70475 0 351600 -514.70475 -514.70475 2.6124174 2.0577609 4.6414901 1.1380012 -514.70475 0 351700 -514.70476 -514.70476 0.99270914 3.3602532 0.61153965 -0.99366538 -514.70476 0 351800 -514.70476 -514.70476 1.1530905 1.1839035 1.3609878 0.91438013 -514.70476 0 351897 -514.70476 -514.70476 -0.044561534 -0.2277807 0.070912637 0.02318346 -514.70476 0 Loop time of 0.865563 on 1 procs for 505 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.704725624 -514.704755541 -514.704755541 Force two-norm initial, final = 0.0683932 0.000196003 Force max component initial, final = 0.0610996 0.00018026 Final line search alpha, max atom move = 1 0.00018026 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77314 | 0.77314 | 0.77314 | 0.0 | 89.32 Neigh | 0.0079646 | 0.0079646 | 0.0079646 | 0.0 | 0.92 Comm | 0.020078 | 0.020078 | 0.020078 | 0.0 | 2.32 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.07 Other | | 0.06367 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27915 ave 27915 max 27915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27915 Ave neighs/atom = 240.647 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 : 351897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351897 -514.74228 -514.74228 -48.229984 21.666892 -37.622996 -128.73385 -514.74228 0 351900 -514.74239 -514.74239 12.668071 -386.35036 194.514 229.84058 -514.74239 0 352000 -514.74255 -514.74255 -0.32393384 -1.0089916 0.43383572 -0.39664563 -514.74255 0 352100 -514.74255 -514.74255 0.021318243 -0.13685802 0.03992521 0.16088754 -514.74255 0 352194 -514.74255 -514.74255 -0.18134669 -0.1453446 -0.28820078 -0.11049469 -514.74255 0 Loop time of 0.528639 on 1 procs for 297 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.742283678 -514.742548702 -514.742548702 Force two-norm initial, final = 0.130092 0.000294321 Force max component initial, final = 0.101877 0.000228056 Final line search alpha, max atom move = 1 0.000228056 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45565 | 0.45565 | 0.45565 | 0.0 | 86.19 Neigh | 0.022176 | 0.022176 | 0.022176 | 0.0 | 4.19 Comm | 0.012843 | 0.012843 | 0.012843 | 0.0 | 2.43 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.01 Modify | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.07 Other | | 0.03754 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27919 ave 27919 max 27919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27919 Ave neighs/atom = 240.681 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 : 352194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352194 -514.8066 -514.8066 -124.21746 27.213173 -71.411344 -328.45422 -514.8066 0 352200 -514.80714 -514.80714 4.410521 4.5678242 -11.38239 20.046129 -514.80714 0 352300 -514.80744 -514.80744 -2.8388913 -0.70327111 -2.5309648 -5.2824381 -514.80744 0 352400 -514.80745 -514.80745 0.79333092 0.90234521 0.13372707 1.3439205 -514.80745 0 352500 -514.80745 -514.80745 0.04367908 0.18082585 -0.27809154 0.22830292 -514.80745 0 352600 -514.80745 -514.80745 0.0011253786 0.0063797847 -0.027527386 0.024523737 -514.80745 0 352700 -514.80745 -514.80745 1.5926051e-05 1.7676038e-05 2.7759868e-05 2.3422488e-06 -514.80745 0 352721 -514.80745 -514.80745 -3.5245688e-05 -3.3494647e-05 -4.284453e-05 -2.9397887e-05 -514.80745 0 Loop time of 0.9335 on 1 procs for 527 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.806599172 -514.807449161 -514.807449161 Force two-norm initial, final = 0.293419 5.72978e-08 Force max component initial, final = 0.259908 3.38972e-08 Final line search alpha, max atom move = 1 3.38972e-08 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81434 | 0.81434 | 0.81434 | 0.0 | 87.23 Neigh | 0.028393 | 0.028393 | 0.028393 | 0.0 | 3.04 Comm | 0.022417 | 0.022417 | 0.022417 | 0.0 | 2.40 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.06 Other | | 0.06762 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27941 ave 27941 max 27941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27941 Ave neighs/atom = 240.871 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 : 352721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352721 -514.89571 -514.89571 -178.76594 66.046811 -103.11088 -499.23376 -514.89571 0 352800 -514.89726 -514.89726 19.284393 60.191234 21.258625 -23.596681 -514.89726 0 352900 -514.89728 -514.89728 0.37758158 -0.26988394 -0.90968112 2.3123098 -514.89728 0 353000 -514.89728 -514.89728 0.083157452 0.054868955 0.1212076 0.073395797 -514.89728 0 353100 -514.89728 -514.89728 -0.0002455641 -0.00045744821 -0.00018153975 -9.770434e-05 -514.89728 0 353113 -514.89728 -514.89728 -0.00089459576 0.010646315 0.0030629505 -0.016393053 -514.89728 0 Loop time of 0.682086 on 1 procs for 392 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.895707172 -514.897283124 -514.897283124 Force two-norm initial, final = 0.437901 1.58404e-05 Force max component initial, final = 0.394976 1.29696e-05 Final line search alpha, max atom move = 1 1.29696e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57573 | 0.57573 | 0.57573 | 0.0 | 84.41 Neigh | 0.042089 | 0.042089 | 0.042089 | 0.0 | 6.17 Comm | 0.017257 | 0.017257 | 0.017257 | 0.0 | 2.53 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.06 Other | | 0.04649 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27957 ave 27957 max 27957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27957 Ave neighs/atom = 241.009 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 : 353113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353113 -515.00608 -515.00608 -203.94235 143.22944 -130.65154 -624.40495 -515.00608 0 353200 -515.00823 -515.00823 -30.429102 -43.862811 -16.09509 -31.329406 -515.00823 0 353300 -515.00825 -515.00825 3.2939109 4.0311115 2.6656061 3.1850151 -515.00825 0 353400 -515.00825 -515.00825 0.32224955 0.66969185 -0.032496584 0.32955339 -515.00825 0 353500 -515.00825 -515.00825 0.0045203454 0.31033978 -0.10231758 -0.19446116 -515.00825 0 353600 -515.00825 -515.00825 -0.0015438651 -0.0025618399 -0.0038466118 0.0017768564 -515.00825 0 353700 -515.00825 -515.00825 8.9770141e-05 0.00014222913 5.5552395e-05 7.1528901e-05 -515.00825 0 353800 -515.00825 -515.00825 -7.5471816e-06 -5.9025498e-06 -1.0562189e-05 -6.1768056e-06 -515.00825 0 353900 -515.00825 -515.00825 9.4859354e-09 7.2368291e-09 7.363803e-08 -5.2417053e-08 -515.00825 0 353934 -515.00825 -515.00825 -1.1272832e-08 -4.4815884e-08 -9.5675221e-09 2.0564911e-08 -515.00825 0 Loop time of 1.49101 on 1 procs for 821 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.006076553 -515.008249288 -515.008249288 Force two-norm initial, final = 0.551103 4.41031e-11 Force max component initial, final = 0.493888 3.54369e-11 Final line search alpha, max atom move = 1 3.54369e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2853 | 1.2853 | 1.2853 | 0.0 | 86.21 Neigh | 0.059989 | 0.059989 | 0.059989 | 0.0 | 4.02 Comm | 0.037082 | 0.037082 | 0.037082 | 0.0 | 2.49 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.02 Modify | 0.0010645 | 0.0010645 | 0.0010645 | 0.0 | 0.07 Other | | 0.1073 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27969 ave 27969 max 27969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27969 Ave neighs/atom = 241.112 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 : 353934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353934 -515.1318 -515.1318 -204.49721 235.33284 -151.27065 -697.55381 -515.1318 0 354000 -515.13415 -515.13415 -13.586638 16.001609 -13.947831 -42.813691 -515.13415 0 354100 -515.13427 -515.13427 -6.0317593 -12.614149 -4.5889445 -0.89218482 -515.13427 0 354200 -515.13428 -515.13428 0.41050043 -0.29060619 1.4477204 0.074387042 -515.13428 0 354300 -515.13428 -515.13428 0.080566779 0.23388629 -0.17442558 0.18223962 -515.13428 0 354400 -515.13428 -515.13428 -0.0010049823 -0.011554935 0.032951982 -0.024411994 -515.13428 0 354500 -515.13428 -515.13428 0.0016524598 -0.0040192939 0.0015295103 0.0074471632 -515.13428 0 354600 -515.13428 -515.13428 -4.9068114e-06 1.3045074e-05 -4.468815e-06 -2.3296694e-05 -515.13428 0 354672 -515.13428 -515.13428 -6.6526633e-09 2.4611506e-06 -2.5407731e-06 5.9664435e-08 -515.13428 0 Loop time of 1.32547 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 = -515.131803646 -515.134276209 -515.134276209 Force two-norm initial, final = 0.628552 3.8426e-09 Force max component initial, final = 0.551601 2.00874e-09 Final line search alpha, max atom move = 1 2.00874e-09 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1301 | 1.1301 | 1.1301 | 0.0 | 85.26 Neigh | 0.06818 | 0.06818 | 0.06818 | 0.0 | 5.14 Comm | 0.033123 | 0.033123 | 0.033123 | 0.0 | 2.50 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.06 Other | | 0.0931 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27969 ave 27969 max 27969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27969 Ave neighs/atom = 241.112 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 : 354672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354672 -515.26453 -515.26453 -186.99981 322.02461 -163.54364 -719.4804 -515.26453 0 354700 -515.26674 -515.26674 14.641903 -16.862549 38.616372 22.171886 -515.26674 0 354800 -515.26694 -515.26694 -0.69910515 -18.421933 4.6755651 11.649053 -515.26694 0 354900 -515.26695 -515.26695 -2.9336356 -4.1684338 0.84027232 -5.4727454 -515.26695 0 355000 -515.26695 -515.26695 0.13350247 0.8674335 -0.10380815 -0.36311794 -515.26695 0 355100 -515.26695 -515.26695 -0.0034228128 0.0060621003 0.00016257813 -0.016493117 -515.26695 0 355180 -515.26695 -515.26695 -7.6899142e-06 -6.2434224e-05 6.6079351e-06 3.2756546e-05 -515.26695 0 Loop time of 0.910243 on 1 procs for 508 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.264529495 -515.266953657 -515.266953657 Force two-norm initial, final = 0.668348 9.0089e-08 Force max component initial, final = 0.568793 4.93386e-08 Final line search alpha, max atom move = 1 4.93386e-08 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7662 | 0.7662 | 0.7662 | 0.0 | 84.18 Neigh | 0.058386 | 0.058386 | 0.058386 | 0.0 | 6.41 Comm | 0.022811 | 0.022811 | 0.022811 | 0.0 | 2.51 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.06 Other | | 0.06216 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27962 ave 27962 max 27962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27962 Ave neighs/atom = 241.052 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 : 355180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355180 -515.39404 -515.39404 -157.34653 384.81176 -166.57184 -690.27953 -515.39404 0 355200 -515.39573 -515.39573 21.46821 -108.27112 53.400627 119.27512 -515.39573 0 355300 -515.39608 -515.39608 -8.4708128 17.31134 -3.1752881 -39.54849 -515.39608 0 355400 -515.3961 -515.3961 -1.9659364 -1.2490269 -7.6815991 3.0328168 -515.3961 0 355500 -515.3961 -515.3961 1.995511 0.99142226 1.6428277 3.3522829 -515.3961 0 355600 -515.3961 -515.3961 -0.025111303 -0.020684978 0.030575149 -0.08522408 -515.3961 0 355700 -515.3961 -515.3961 -0.012789059 -0.014515547 -0.0078700593 -0.015981571 -515.3961 0 355784 -515.3961 -515.3961 -0.0011306715 -0.0011907113 -0.0030135869 0.0008122837 -515.3961 0 Loop time of 1.07133 on 1 procs for 604 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.394041158 -515.396103831 -515.396103831 Force two-norm initial, final = 0.665671 3.21584e-06 Force max component initial, final = 0.545584 2.38166e-06 Final line search alpha, max atom move = 1 2.38166e-06 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89791 | 0.89791 | 0.89791 | 0.0 | 83.81 Neigh | 0.072716 | 0.072716 | 0.072716 | 0.0 | 6.79 Comm | 0.02703 | 0.02703 | 0.02703 | 0.0 | 2.52 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.06 Other | | 0.07286 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27948 ave 27948 max 27948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27948 Ave neighs/atom = 240.931 Neighbor list builds = 110 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 : 355784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355784 -515.5092 -515.5092 -119.70115 408.39263 -157.89919 -609.59688 -515.5092 0 355800 -515.51042 -515.51042 -235.79111 -385.66359 -269.81485 -51.894873 -515.51042 0 355900 -515.51068 -515.51068 -6.2957516 -4.2888097 -9.8225786 -4.7758665 -515.51068 0 356000 -515.51068 -515.51068 0.61755136 0.41569056 0.4116563 1.0253072 -515.51068 0 356100 -515.51068 -515.51068 0.37096179 0.42225088 0.44201848 0.24861601 -515.51068 0 356200 -515.51068 -515.51068 0.010262844 -0.023271687 0.54319556 -0.48913534 -515.51068 0 356300 -515.51068 -515.51068 -0.0059854948 0.0078890165 -0.0018138485 -0.024031652 -515.51068 0 356400 -515.51068 -515.51068 -0.0001233964 0.00035089944 8.0857206e-05 -0.00080194584 -515.51068 0 356500 -515.51068 -515.51068 -5.8689758e-08 -2.3762291e-07 -9.3134343e-08 1.5468797e-07 -515.51068 0 356532 -515.51068 -515.51068 5.0615538e-08 5.600996e-07 -4.1284613e-07 4.5931387e-09 -515.51068 0 Loop time of 1.31707 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 = -515.509195915 -515.510683421 -515.510683421 Force two-norm initial, final = 0.614189 6.18935e-10 Force max component initial, final = 0.481725 4.42449e-10 Final line search alpha, max atom move = 1 4.42449e-10 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1613 | 1.1613 | 1.1613 | 0.0 | 88.17 Neigh | 0.02739 | 0.02739 | 0.02739 | 0.0 | 2.08 Comm | 0.031484 | 0.031484 | 0.031484 | 0.0 | 2.39 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.02 Modify | 0.00086045 | 0.00086045 | 0.00086045 | 0.0 | 0.07 Other | | 0.09576 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27946 ave 27946 max 27946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27946 Ave neighs/atom = 240.914 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 : 356532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356532 -515.5991 -515.5991 -79.757271 381.34049 -137.43645 -483.17586 -515.5991 0 356600 -515.59994 -515.59994 -26.193677 -33.901565 -7.1053323 -37.574133 -515.59994 0 356700 -515.59996 -515.59996 0.038441773 -1.0886743 0.10288832 1.1011113 -515.59996 0 356800 -515.59996 -515.59996 -0.020146936 -0.010275871 -0.018045927 -0.032119011 -515.59996 0 356900 -515.59996 -515.59996 0.005024144 -0.0023938494 0.017048512 0.00041776992 -515.59996 0 357000 -515.59996 -515.59996 -6.276834e-08 1.6691894e-06 3.5090813e-06 -5.3665757e-06 -515.59996 0 357063 -515.59996 -515.59996 -7.7079017e-09 -2.9298697e-08 4.5767135e-08 -3.9592144e-08 -515.59996 0 Loop time of 0.942339 on 1 procs for 531 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.599101086 -515.599955803 -515.599955803 Force two-norm initial, final = 0.512245 6.10269e-11 Force max component initial, final = 0.38177 3.61619e-11 Final line search alpha, max atom move = 1 3.61619e-11 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81869 | 0.81869 | 0.81869 | 0.0 | 86.88 Neigh | 0.032822 | 0.032822 | 0.032822 | 0.0 | 3.48 Comm | 0.023094 | 0.023094 | 0.023094 | 0.0 | 2.45 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.07 Other | | 0.06696 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27954 ave 27954 max 27954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27954 Ave neighs/atom = 240.983 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 : 357063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357063 -515.6545 -515.6545 -45.387451 297.18876 -110.85505 -322.49606 -515.6545 0 357100 -515.6548 -515.6548 -6.0087347 -33.8632 18.161546 -2.3245508 -515.6548 0 357200 -515.65483 -515.65483 1.4852033 3.1153238 2.2050226 -0.86473655 -515.65483 0 357300 -515.65483 -515.65483 0.021379486 -1.6364003 2.0853975 -0.38485876 -515.65483 0 357400 -515.65483 -515.65483 0.24587085 0.54725878 0.21228893 -0.021935152 -515.65483 0 357500 -515.65483 -515.65483 -0.0025452669 -0.018587277 0.019860491 -0.0089090153 -515.65483 0 357600 -515.65483 -515.65483 0.00098560625 0.0011249996 0.0010092051 0.00082261413 -515.65483 0 357700 -515.65483 -515.65483 -5.8413361e-05 -0.0002958306 2.6946105e-05 9.3644417e-05 -515.65483 0 357800 -515.65483 -515.65483 -1.2809419e-07 3.8046556e-06 -2.5131688e-06 -1.6757694e-06 -515.65483 0 357826 -515.65483 -515.65483 2.5180977e-07 2.5920904e-07 1.4342861e-07 3.5279165e-07 -515.65483 0 Loop time of 1.32716 on 1 procs for 763 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.654501438 -515.654833989 -515.654833989 Force two-norm initial, final = 0.364116 4.98442e-10 Force max component initial, final = 0.254789 2.78749e-10 Final line search alpha, max atom move = 1 2.78749e-10 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1726 | 1.1726 | 1.1726 | 0.0 | 88.35 Neigh | 0.025836 | 0.025836 | 0.025836 | 0.0 | 1.95 Comm | 0.031448 | 0.031448 | 0.031448 | 0.0 | 2.37 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.02 Modify | 0.00090837 | 0.00090837 | 0.00090837 | 0.0 | 0.07 Other | | 0.09618 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27941 ave 27941 max 27941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27941 Ave neighs/atom = 240.871 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 : 357826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357826 -515.66901 -515.66901 -17.36475 166.46859 -80.108358 -138.45448 -515.66901 0 357900 -515.66905 -515.66905 0.80319259 3.8936424 -3.8306218 2.3465572 -515.66905 0 358000 -515.66906 -515.66906 3.1912618 0.90383969 3.7109588 4.9589869 -515.66906 0 358100 -515.66906 -515.66906 0.21701909 1.3356759 -2.2707631 1.5861445 -515.66906 0 358200 -515.66906 -515.66906 -0.050960904 0.071686199 0.020430657 -0.24499957 -515.66906 0 358300 -515.66906 -515.66906 -0.025725909 -0.07762267 -0.11169178 0.11213672 -515.66906 0 358400 -515.66906 -515.66906 -0.0052567424 -0.0083295692 -0.0065738171 -0.00086684076 -515.66906 0 358500 -515.66906 -515.66906 -7.3927905e-05 -3.6200237e-05 -0.00014575745 -3.9826033e-05 -515.66906 0 358525 -515.66906 -515.66906 4.2233484e-05 -3.3258212e-05 -9.5722473e-05 0.00025568114 -515.66906 0 Loop time of 1.20082 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 = -515.669008186 -515.669057228 -515.669057228 Force two-norm initial, final = 0.183661 2.19477e-07 Force max component initial, final = 0.131513 2.02e-07 Final line search alpha, max atom move = 1 2.02e-07 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0747 | 1.0747 | 1.0747 | 0.0 | 89.50 Neigh | 0.0095582 | 0.0095582 | 0.0095582 | 0.0 | 0.80 Comm | 0.027745 | 0.027745 | 0.027745 | 0.0 | 2.31 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.07 Other | | 0.08782 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27943 ave 27943 max 27943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27943 Ave neighs/atom = 240.888 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 : 358525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358525 -515.63986 -515.63986 8.2382993 10.901391 -45.431726 59.245232 -515.63986 0 358600 -515.63994 -515.63994 -0.90825334 -0.87660133 -1.4196072 -0.42855146 -515.63994 0 358700 -515.63994 -515.63994 -0.68394409 -1.9716949 -0.17598951 0.095852098 -515.63994 0 358800 -515.63994 -515.63994 0.12983371 0.087065309 0.33791885 -0.035483013 -515.63994 0 358900 -515.63994 -515.63994 -0.11965118 -0.020899356 -0.24073334 -0.097320836 -515.63994 0 359000 -515.63994 -515.63994 0.00069583205 -0.0038820681 0.0059773196 -7.7553255e-06 -515.63994 0 359100 -515.63994 -515.63994 6.7374507e-06 8.6323125e-05 -6.2030065e-05 -4.0807071e-06 -515.63994 0 359200 -515.63994 -515.63994 -9.4524436e-08 3.1731193e-07 1.8922193e-07 -7.9010716e-07 -515.63994 0 359240 -515.63994 -515.63994 4.1010493e-09 1.0918161e-08 1.3455339e-08 -1.2070352e-08 -515.63994 0 Loop time of 1.24415 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 = -515.639857149 -515.6399389 -515.6399389 Force two-norm initial, final = 0.0769199 2.087e-11 Force max component initial, final = 0.0468037 1.063e-11 Final line search alpha, max atom move = 1 1.063e-11 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1154 | 1.1154 | 1.1154 | 0.0 | 89.65 Neigh | 0.0059907 | 0.0059907 | 0.0059907 | 0.0 | 0.48 Comm | 0.028639 | 0.028639 | 0.028639 | 0.0 | 2.30 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Modify | 0.00094843 | 0.00094843 | 0.00094843 | 0.0 | 0.08 Other | | 0.09303 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27932 ave 27932 max 27932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27932 Ave neighs/atom = 240.793 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359240 -515.56825 -515.56825 34.667889 -145.24196 -8.8265962 258.07222 -515.56825 0 359300 -515.5687 -515.5687 8.2281424 11.751471 11.288018 1.6449384 -515.5687 0 359400 -515.5687 -515.5687 1.0848319 -0.33916949 1.2682789 2.3253863 -515.5687 0 359500 -515.5687 -515.5687 0.093877078 0.12726561 -0.013722843 0.16808847 -515.5687 0 359600 -515.5687 -515.5687 -0.0043224103 -0.017822106 0.0094242446 -0.0045693693 -515.5687 0 359622 -515.5687 -515.5687 -0.03507309 -0.033818625 -0.029145623 -0.042255022 -515.5687 0 Loop time of 0.682007 on 1 procs for 382 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.56825417 -515.56870256 -515.56870256 Force two-norm initial, final = 0.255738 5.36439e-05 Force max component initial, final = 0.20388 3.33797e-05 Final line search alpha, max atom move = 1 3.33797e-05 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59949 | 0.59949 | 0.59949 | 0.0 | 87.90 Neigh | 0.01432 | 0.01432 | 0.01432 | 0.0 | 2.10 Comm | 0.016565 | 0.016565 | 0.016565 | 0.0 | 2.43 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.02 Modify | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.07 Other | | 0.05103 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27924 ave 27924 max 27924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27924 Ave neighs/atom = 240.724 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 : 359622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359622 -515.45924 -515.45924 63.895487 -278.7587 26.739411 443.70575 -515.45924 0 359700 -515.46033 -515.46033 2.8314368 1.8918505 -32.983635 39.586095 -515.46033 0 359800 -515.46034 -515.46034 -1.5298036 -0.25952187 -3.7470859 -0.58280299 -515.46034 0 359900 -515.46034 -515.46034 -0.39178718 0.59173164 0.24590393 -2.0129971 -515.46034 0 360000 -515.46034 -515.46034 -0.067845729 -0.23999875 0.45068665 -0.41422509 -515.46034 0 360100 -515.46034 -515.46034 0.00048020293 0.0010619334 -0.0020923448 0.0024710202 -515.46034 0 360194 -515.46034 -515.46034 2.4736811e-05 5.1588466e-05 0.00010115867 -7.8536707e-05 -515.46034 0 Loop time of 1.02021 on 1 procs for 572 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.459243304 -515.460339408 -515.460339408 Force two-norm initial, final = 0.442252 2.31918e-07 Force max component initial, final = 0.350549 7.99228e-08 Final line search alpha, max atom move = 1 7.99228e-08 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88178 | 0.88178 | 0.88178 | 0.0 | 86.43 Neigh | 0.039645 | 0.039645 | 0.039645 | 0.0 | 3.89 Comm | 0.024891 | 0.024891 | 0.024891 | 0.0 | 2.44 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.06 Other | | 0.07312 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27934 ave 27934 max 27934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27934 Ave neighs/atom = 240.81 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 360194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360194 -515.32112 -515.32112 99.178672 -368.42734 59.440849 606.52251 -515.32112 0 360200 -515.32243 -515.32243 18.584141 39.48659 14.034966 2.2308665 -515.32243 0 360300 -515.32303 -515.32303 0.06807169 0.78115477 1.0068945 -1.5838342 -515.32303 0 360400 -515.32304 -515.32304 1.2743569 0.65383289 -0.2143062 3.3835442 -515.32304 0 360500 -515.32304 -515.32304 1.742512 1.9352095 0.9137274 2.3785992 -515.32304 0 360600 -515.32304 -515.32304 -0.13986696 0.37229341 0.10001438 -0.89190866 -515.32304 0 360700 -515.32304 -515.32304 -0.021742307 -0.086060647 0.051283811 -0.030450084 -515.32304 0 360800 -515.32304 -515.32304 -0.00010550592 -1.8234106e-06 0.00025233013 -0.00056702447 -515.32304 0 360900 -515.32304 -515.32304 2.9449538e-06 2.9666997e-06 2.8396339e-06 3.0285278e-06 -515.32304 0 361000 -515.32304 -515.32304 1.854844e-07 2.9066841e-07 -6.6524569e-08 3.3230936e-07 -515.32304 0 361091 -515.32304 -515.32304 1.2408033e-08 1.3884325e-08 9.7551832e-09 1.3584591e-08 -515.32304 0 Loop time of 1.5829 on 1 procs for 897 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.321121991 -515.32304067 -515.32304067 Force two-norm initial, final = 0.596409 2.01883e-11 Force max component initial, final = 0.479224 1.0974e-11 Final line search alpha, max atom move = 1 1.0974e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3785 | 1.3785 | 1.3785 | 0.0 | 87.09 Neigh | 0.0502 | 0.0502 | 0.0502 | 0.0 | 3.17 Comm | 0.038556 | 0.038556 | 0.038556 | 0.0 | 2.44 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.01 Modify | 0.0010748 | 0.0010748 | 0.0010748 | 0.0 | 0.07 Other | | 0.1144 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27946 ave 27946 max 27946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27946 Ave neighs/atom = 240.914 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 : 361091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361091 -515.16458 -515.16458 144.78256 -397.15674 88.668052 742.83638 -515.16458 0 361100 -515.16678 -515.16678 189.12213 280.60403 199.67095 87.091419 -515.16678 0 361200 -515.16736 -515.16736 -3.8376023 -7.2729896 7.1386667 -11.378484 -515.16736 0 361300 -515.16738 -515.16738 1.959872 1.1740646 2.8581517 1.8473997 -515.16738 0 361400 -515.16738 -515.16738 1.7510587 0.29075364 2.489647 2.4727755 -515.16738 0 361500 -515.16738 -515.16738 0.017422479 0.023454806 0.038957329 -0.010144699 -515.16738 0 361600 -515.16738 -515.16738 -4.1131005e-05 -0.00061348091 0.00013368088 0.00035640701 -515.16738 0 361700 -515.16738 -515.16738 1.946245e-07 1.8839041e-07 2.8794079e-07 1.075423e-07 -515.16738 0 361764 -515.16738 -515.16738 1.0407079e-08 1.3515313e-08 1.3339454e-08 4.3664698e-09 -515.16738 0 Loop time of 1.18812 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 = -515.164583977 -515.167378 -515.167378 Force two-norm initial, final = 0.708185 1.68752e-11 Force max component initial, final = 0.587008 1.06846e-11 Final line search alpha, max atom move = 1 1.06846e-11 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0259 | 1.0259 | 1.0259 | 0.0 | 86.34 Neigh | 0.047089 | 0.047089 | 0.047089 | 0.0 | 3.96 Comm | 0.029042 | 0.029042 | 0.029042 | 0.0 | 2.44 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00078058 | 0.00078058 | 0.00078058 | 0.0 | 0.07 Other | | 0.08519 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27930 ave 27930 max 27930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27930 Ave neighs/atom = 240.776 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361764 -515.00168 -515.00168 199.11253 -362.33082 109.64634 850.02206 -515.00168 0 361800 -515.00511 -515.00511 10.723813 23.410205 -9.6832683 18.444503 -515.00511 0 361900 -515.00527 -515.00527 -0.17560409 0.072790964 -0.15042017 -0.44918306 -515.00527 0 361974 -515.00527 -515.00527 0.0019947544 -0.0059172308 0.019188413 -0.0072869193 -515.00527 0 Loop time of 0.398388 on 1 procs for 210 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 = -515.001680952 -515.005268944 -515.005268944 Force two-norm initial, final = 0.777647 4.29081e-05 Force max component initial, final = 0.671845 1.51692e-05 Final line search alpha, max atom move = 1 1.51692e-05 Iterations, force evaluations = 210 420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32026 | 0.32026 | 0.32026 | 0.0 | 80.39 Neigh | 0.040689 | 0.040689 | 0.040689 | 0.0 | 10.21 Comm | 0.010706 | 0.010706 | 0.010706 | 0.0 | 2.69 Output | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.01 Modify | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.07 Other | | 0.02643 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27922 ave 27922 max 27922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27922 Ave neighs/atom = 240.707 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 : 361974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361974 -514.84446 -514.84446 250.44237 -280.25459 116.92547 914.65623 -514.84446 0 362000 -514.84807 -514.84807 271.70974 189.32693 11.424876 614.3774 -514.84807 0 362100 -514.84857 -514.84857 -3.5876822 -8.7948308 -6.7844148 4.8161989 -514.84857 0 362200 -514.84857 -514.84857 -2.9431711 -5.2631774 -0.86431263 -2.7020234 -514.84857 0 362300 -514.84857 -514.84857 0.0034293983 -0.20386411 -1.0908372 1.3049895 -514.84857 0 362400 -514.84857 -514.84857 -0.32312678 -0.44207859 -0.61920604 0.091904293 -514.84857 0 362500 -514.84857 -514.84857 -0.005800811 -0.0058161356 -0.014137233 0.0025509357 -514.84857 0 362600 -514.84857 -514.84857 -7.0678064e-05 -0.0015318211 0.00072880417 0.00059098277 -514.84857 0 362700 -514.84857 -514.84857 -1.2641569e-05 1.7112287e-05 -6.1510982e-05 6.4739876e-06 -514.84857 0 362729 -514.84857 -514.84857 -3.3162741e-08 -4.268211e-06 1.1621272e-05 -7.4525497e-06 -514.84857 0 Loop time of 1.29787 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 = -514.844456748 -514.848567499 -514.848567499 Force two-norm initial, final = 0.804755 1.14747e-08 Force max component initial, final = 0.723132 9.19053e-09 Final line search alpha, max atom move = 1 9.19053e-09 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1271 | 1.1271 | 1.1271 | 0.0 | 86.85 Neigh | 0.045462 | 0.045462 | 0.045462 | 0.0 | 3.50 Comm | 0.031441 | 0.031441 | 0.031441 | 0.0 | 2.42 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00081754 | 0.00081754 | 0.00081754 | 0.0 | 0.06 Other | | 0.09281 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27918 ave 27918 max 27918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27918 Ave neighs/atom = 240.672 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 : 362729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362729 -514.70337 -514.70337 285.064 -175.00837 110.86297 919.33741 -514.70337 0 362800 -514.70743 -514.70743 -44.582859 30.17172 -110.17035 -53.749952 -514.70743 0 362900 -514.70753 -514.70753 -0.57414207 1.1658768 1.1884267 -4.0767297 -514.70753 0 363000 -514.70753 -514.70753 -0.09683951 0.05746918 -0.2734872 -0.074500507 -514.70753 0 363100 -514.70753 -514.70753 0.068899201 -0.10472403 0.015981008 0.29544062 -514.70753 0 363126 -514.70753 -514.70753 -0.20688333 -0.28246609 -0.19960281 -0.13858109 -514.70753 0 Loop time of 0.756167 on 1 procs for 397 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.703368875 -514.7075283 -514.7075283 Force two-norm initial, final = 0.785771 0.000295148 Force max component initial, final = 0.727092 0.000223507 Final line search alpha, max atom move = 1 0.000223507 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62283 | 0.62283 | 0.62283 | 0.0 | 82.37 Neigh | 0.059947 | 0.059947 | 0.059947 | 0.0 | 7.93 Comm | 0.019743 | 0.019743 | 0.019743 | 0.0 | 2.61 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.01 Modify | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.06 Other | | 0.05308 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27896 ave 27896 max 27896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27896 Ave neighs/atom = 240.483 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 : 363126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363126 -514.58601 -514.58601 294.15373 -71.073726 94.568786 858.96612 -514.58601 0 363200 -514.58962 -514.58962 -2.4421246 -12.776185 27.910547 -22.460736 -514.58962 0 363300 -514.58966 -514.58966 -2.1620237 -1.3707542 -3.6283882 -1.4869286 -514.58966 0 363400 -514.58966 -514.58966 -0.0372086 -0.07135011 0.21471605 -0.25499173 -514.58966 0 363500 -514.58966 -514.58966 -0.12223153 0.85458018 -1.7123055 0.49103076 -514.58966 0 363600 -514.58966 -514.58966 0.0094053011 0.0072460061 0.0012438017 0.019726095 -514.58966 0 363700 -514.58966 -514.58966 0.0095336867 0.0095042562 0.0053576705 0.013739133 -514.58966 0 363800 -514.58966 -514.58966 0.0010972819 0.00083458636 0.003232875 -0.00077561572 -514.58966 0 363900 -514.58966 -514.58966 -5.7826601e-07 6.8153044e-07 7.5811884e-07 -3.1744473e-06 -514.58966 0 363933 -514.58966 -514.58966 6.6565654e-08 4.9329645e-08 6.8852357e-08 8.151496e-08 -514.58966 0 Loop time of 1.42027 on 1 procs for 807 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.586005534 -514.589664907 -514.589664907 Force two-norm initial, final = 0.721279 1.05421e-10 Force max component initial, final = 0.679627 6.44959e-11 Final line search alpha, max atom move = 1 6.44959e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2242 | 1.2242 | 1.2242 | 0.0 | 86.19 Neigh | 0.057804 | 0.057804 | 0.057804 | 0.0 | 4.07 Comm | 0.035151 | 0.035151 | 0.035151 | 0.0 | 2.47 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.02 Modify | 0.00092435 | 0.00092435 | 0.00092435 | 0.0 | 0.07 Other | | 0.102 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27885 ave 27885 max 27885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27885 Ave neighs/atom = 240.388 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 : 363933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363933 -514.49671 -514.49671 270.95554 3.9415945 72.97832 735.94672 -514.49671 0 364000 -514.49933 -514.49933 -2.5992294 -2.1163531 7.5006884 -13.182023 -514.49933 0 364100 -514.49939 -514.49939 10.088464 16.352458 9.1934075 4.7195281 -514.49939 0 364200 -514.4994 -514.4994 -3.2251196 -6.9906295 -2.6716026 -0.01312688 -514.4994 0 364300 -514.4994 -514.4994 -0.034460819 -0.065744407 0.12267023 -0.16030828 -514.4994 0 364400 -514.4994 -514.4994 -0.047803663 -0.0076871803 -0.069552006 -0.066171803 -514.4994 0 364500 -514.4994 -514.4994 0.0010539977 0.0033159308 0.0019233045 -0.0020772421 -514.4994 0 364600 -514.4994 -514.4994 -3.4514122e-05 -0.00011947882 2.2592101e-05 -6.655647e-06 -514.4994 0 364650 -514.4994 -514.4994 9.8312063e-06 3.2684792e-06 1.6766975e-05 9.4581642e-06 -514.4994 0 Loop time of 1.27741 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 = -514.496705872 -514.499396207 -514.499396207 Force two-norm initial, final = 0.613071 1.66177e-08 Force max component initial, final = 0.582546 1.32776e-08 Final line search alpha, max atom move = 1 1.32776e-08 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0875 | 1.0875 | 1.0875 | 0.0 | 85.14 Neigh | 0.067115 | 0.067115 | 0.067115 | 0.0 | 5.25 Comm | 0.03202 | 0.03202 | 0.03202 | 0.0 | 2.51 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.06 Other | | 0.08977 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27877 ave 27877 max 27877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27877 Ave neighs/atom = 240.319 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 : 364650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364650 -514.43706 -514.43706 213.17349 33.328145 48.143895 558.04842 -514.43706 0 364700 -514.43849 -514.43849 -40.49545 -32.829486 -75.945318 -12.711546 -514.43849 0 364800 -514.43857 -514.43857 -0.073718923 -0.46138731 -0.15641594 0.39664649 -514.43857 0 364900 -514.43857 -514.43857 0.024645125 0.18789274 -0.34510182 0.23114445 -514.43857 0 365000 -514.43857 -514.43857 -0.0027263252 0.015517861 0.0021571275 -0.025853965 -514.43857 0 365005 -514.43857 -514.43857 0.011925259 0.0057315493 0.0094463669 0.020597861 -514.43857 0 Loop time of 0.642041 on 1 procs for 355 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.437059933 -514.438572619 -514.438572619 Force two-norm initial, final = 0.462935 1.86203e-05 Force max component initial, final = 0.441909 1.63115e-05 Final line search alpha, max atom move = 1 1.63115e-05 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53293 | 0.53293 | 0.53293 | 0.0 | 83.01 Neigh | 0.047972 | 0.047972 | 0.047972 | 0.0 | 7.47 Comm | 0.016736 | 0.016736 | 0.016736 | 0.0 | 2.61 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 0.06 Other | | 0.0439 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27871 ave 27871 max 27871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27871 Ave neighs/atom = 240.267 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 : 365005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365005 -514.40697 -514.40697 133.91991 33.469146 24.351622 343.93896 -514.40697 0 365100 -514.40748 -514.40748 -25.193754 -68.883018 12.658906 -19.357149 -514.40748 0 365200 -514.4075 -514.4075 -0.094615977 0.53047113 0.73337278 -1.5476918 -514.4075 0 365300 -514.4075 -514.4075 0.51253298 0.43225686 0.75129762 0.35404445 -514.4075 0 365400 -514.4075 -514.4075 9.0073499e-05 0.00043216189 -0.0001871489 2.5207511e-05 -514.4075 0 365500 -514.4075 -514.4075 2.5721787e-06 2.5891614e-06 2.4739915e-06 2.6533831e-06 -514.4075 0 365600 -514.4075 -514.4075 -5.9891599e-09 -4.6458969e-09 -8.3796267e-09 -4.9419562e-09 -514.4075 0 365633 -514.4075 -514.4075 1.5515282e-08 2.8659617e-08 1.1038716e-08 6.8475138e-09 -514.4075 0 Loop time of 1.08577 on 1 procs for 628 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.406971142 -514.407496482 -514.407496482 Force two-norm initial, final = 0.283565 2.7262e-11 Force max component initial, final = 0.272447 2.27063e-11 Final line search alpha, max atom move = 1 2.27063e-11 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93506 | 0.93506 | 0.93506 | 0.0 | 86.12 Neigh | 0.045403 | 0.045403 | 0.045403 | 0.0 | 4.18 Comm | 0.026805 | 0.026805 | 0.026805 | 0.0 | 2.47 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.07 Other | | 0.07763 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27875 ave 27875 max 27875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27875 Ave neighs/atom = 240.302 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 : 365633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365633 -514.40585 -514.40585 44.473347 18.666326 2.7940391 111.95968 -514.40585 0 365700 -514.4059 -514.4059 1.7260959 1.2693315 2.3141511 1.5948051 -514.4059 0 365800 -514.4059 -514.4059 -0.96920396 -1.4541872 -1.1723439 -0.2810807 -514.4059 0 365900 -514.4059 -514.4059 -0.11106785 0.0060601425 0.15063999 -0.48990369 -514.4059 0 366000 -514.4059 -514.4059 0.045169701 -0.24699444 0.13361714 0.2488864 -514.4059 0 366100 -514.4059 -514.4059 0.16339721 0.22600897 0.19461131 0.069571337 -514.4059 0 366200 -514.4059 -514.4059 0.00021500707 0.0023875682 -0.002141801 0.00039925399 -514.4059 0 366300 -514.4059 -514.4059 9.2075343e-06 1.3816629e-05 2.9812244e-05 -1.600627e-05 -514.4059 0 366349 -514.4059 -514.4059 -5.8180553e-07 -7.2251358e-06 5.5857254e-06 -1.0600616e-07 -514.4059 0 Loop time of 1.24313 on 1 procs for 716 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.405852968 -514.405901234 -514.405901234 Force two-norm initial, final = 0.0921133 1.24348e-08 Force max component initial, final = 0.0887052 5.7247e-09 Final line search alpha, max atom move = 1 5.7247e-09 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1024 | 1.1024 | 1.1024 | 0.0 | 88.68 Neigh | 0.018025 | 0.018025 | 0.018025 | 0.0 | 1.45 Comm | 0.029405 | 0.029405 | 0.029405 | 0.0 | 2.37 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.07 Other | | 0.09232 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27881 ave 27881 max 27881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27881 Ave neighs/atom = 240.353 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 : 366349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366349 -514.43315 -514.43315 -49.075301 -4.3959337 -18.272992 -124.55698 -514.43315 0 366400 -514.43335 -514.43335 6.9154689 -12.158588 17.982685 14.92231 -514.43335 0 366500 -514.43337 -514.43337 -2.516072 -2.6127664 1.045258 -5.9807076 -514.43337 0 366600 -514.43337 -514.43337 -0.37517285 -1.7934788 0.36397087 0.30398941 -514.43337 0 366700 -514.43337 -514.43337 0.60477364 0.46348289 0.71710116 0.63373688 -514.43337 0 366800 -514.43337 -514.43337 -0.30401087 -0.65741115 -0.2772608 0.022639347 -514.43337 0 366900 -514.43337 -514.43337 0.017329737 0.008947298 -0.035143314 0.078185226 -514.43337 0 367000 -514.43337 -514.43337 0.00066415098 0.0014183718 0.00095542037 -0.00038133922 -514.43337 0 367100 -514.43337 -514.43337 -8.8220429e-07 1.7731194e-05 9.1157737e-06 -2.9493581e-05 -514.43337 0 367184 -514.43337 -514.43337 -7.1119857e-08 7.98142e-08 -2.7381876e-07 -1.9355011e-08 -514.43337 0 Loop time of 1.40136 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 = -514.433150366 -514.433368167 -514.433368167 Force two-norm initial, final = 0.115883 2.32035e-10 Force max component initial, final = 0.0986911 2.16935e-10 Final line search alpha, max atom move = 1 2.16935e-10 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2297 | 1.2297 | 1.2297 | 0.0 | 87.75 Neigh | 0.036161 | 0.036161 | 0.036161 | 0.0 | 2.58 Comm | 0.033689 | 0.033689 | 0.033689 | 0.0 | 2.40 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00090575 | 0.00090575 | 0.00090575 | 0.0 | 0.06 Other | | 0.1007 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27863 ave 27863 max 27863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27863 Ave neighs/atom = 240.198 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 : 367184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367184 -514.48853 -514.48853 -141.7437 -26.88677 -40.647227 -357.69711 -514.48853 0 367200 -514.48933 -514.48933 -1.9233832 4.5716866 -41.129397 30.787561 -514.48933 0 367300 -514.48952 -514.48952 0.032059837 14.631054 -0.9437156 -13.591159 -514.48952 0 367400 -514.48952 -514.48952 0.033544149 -0.059156004 0.021701079 0.13808737 -514.48952 0 367500 -514.48952 -514.48952 -0.0010476253 -0.0033843395 -0.0088519014 0.009093365 -514.48952 0 367600 -514.48952 -514.48952 -4.2390835e-05 7.9197553e-05 5.9022046e-05 -0.0002653921 -514.48952 0 367696 -514.48952 -514.48952 -2.4632633e-08 -2.8962533e-08 -1.4806617e-08 -3.0128748e-08 -514.48952 0 Loop time of 0.933997 on 1 procs for 512 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.488530966 -514.489519079 -514.489519079 Force two-norm initial, final = 0.309043 8.28534e-11 Force max component initial, final = 0.283388 2.3869e-11 Final line search alpha, max atom move = 1 2.3869e-11 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7904 | 0.7904 | 0.7904 | 0.0 | 84.63 Neigh | 0.052618 | 0.052618 | 0.052618 | 0.0 | 5.63 Comm | 0.023731 | 0.023731 | 0.023731 | 0.0 | 2.54 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00061774 | 0.00061774 | 0.00061774 | 0.0 | 0.07 Other | | 0.06651 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27883 ave 27883 max 27883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27883 Ave neighs/atom = 240.371 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 : 367696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367696 -514.57183 -514.57183 -223.67079 -30.341341 -64.195194 -576.47582 -514.57183 0 367700 -514.57293 -514.57293 -587.4896 -735.06252 -570.01165 -457.39464 -514.57293 0 367800 -514.57395 -514.57395 -0.88795715 2.2979908 15.036638 -19.998501 -514.57395 0 367900 -514.57397 -514.57397 -1.3553799 -0.71202489 -0.58528051 -2.7688344 -514.57397 0 368000 -514.57397 -514.57397 -0.91360785 -2.2775721 -1.8410002 1.3777487 -514.57397 0 368100 -514.57397 -514.57397 0.0044103498 -0.042286174 -0.008634632 0.064151855 -514.57397 0 368200 -514.57397 -514.57397 0.021960775 -0.0062268705 0.084461014 -0.012351818 -514.57397 0 368300 -514.57397 -514.57397 0.00043972219 -3.2143222e-05 0.00051943991 0.00083186988 -514.57397 0 368400 -514.57397 -514.57397 9.0504981e-07 -5.4162988e-05 3.3894129e-05 2.2984009e-05 -514.57397 0 368500 -514.57397 -514.57397 -6.3851467e-09 -1.1409265e-09 -2.7970056e-09 -1.5217508e-08 -514.57397 0 368542 -514.57397 -514.57397 5.8334329e-09 7.9072709e-08 3.4471368e-08 -9.6043778e-08 -514.57397 0 Loop time of 1.49554 on 1 procs for 846 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.571825617 -514.573974108 -514.573974108 Force two-norm initial, final = 0.490632 1.06352e-10 Force max component initial, final = 0.456609 7.6071e-11 Final line search alpha, max atom move = 1 7.6071e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2841 | 1.2841 | 1.2841 | 0.0 | 85.86 Neigh | 0.065698 | 0.065698 | 0.065698 | 0.0 | 4.39 Comm | 0.037012 | 0.037012 | 0.037012 | 0.0 | 2.47 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.00097013 | 0.00097013 | 0.00097013 | 0.0 | 0.06 Other | | 0.1075 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27914 ave 27914 max 27914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27914 Ave neighs/atom = 240.638 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 368542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368542 -514.68224 -514.68224 -279.33539 8.2496018 -85.636544 -760.61924 -514.68224 0 368600 -514.68531 -514.68531 -4.4983363 45.081186 -34.61621 -23.959985 -514.68531 0 368700 -514.68557 -514.68557 8.0419721 -0.30509174 15.129661 9.3013465 -514.68557 0 368800 -514.68557 -514.68557 -0.70049131 -0.8563768 0.085782179 -1.3308793 -514.68557 0 368900 -514.68558 -514.68558 0.19225493 0.20744736 0.25113728 0.11818015 -514.68558 0 369000 -514.68558 -514.68558 0.032610361 0.04858635 0.022846121 0.026398612 -514.68558 0 369100 -514.68558 -514.68558 0.0020594657 0.0025640078 0.0016487933 0.001965596 -514.68558 0 369200 -514.68558 -514.68558 1.7144899e-06 1.6735031e-05 -2.3614665e-05 1.2023103e-05 -514.68558 0 369300 -514.68558 -514.68558 4.9321394e-07 5.6482816e-07 4.5327424e-07 4.6153942e-07 -514.68558 0 369356 -514.68558 -514.68558 1.854559e-08 -9.0623814e-08 -1.0423067e-08 1.5668365e-07 -514.68558 0 Loop time of 1.43385 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 = -514.682238508 -514.685575567 -514.685575567 Force two-norm initial, final = 0.64282 1.45466e-10 Force max component initial, final = 0.602256 1.2406e-10 Final line search alpha, max atom move = 1 1.2406e-10 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2126 | 1.2126 | 1.2126 | 0.0 | 84.57 Neigh | 0.083091 | 0.083091 | 0.083091 | 0.0 | 5.79 Comm | 0.036376 | 0.036376 | 0.036376 | 0.0 | 2.54 Output | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.03 Modify | 0.00092506 | 0.00092506 | 0.00092506 | 0.0 | 0.06 Other | | 0.1004 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 Neighbor list builds = 120 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 369356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369356 -514.81699 -514.81699 -305.76244 80.524467 -103.06511 -894.74668 -514.81699 0 369400 -514.82087 -514.82087 -38.216767 -85.979068 105.23319 -133.90443 -514.82087 0 369500 -514.82117 -514.82117 -8.7267196 -11.025051 -4.6011468 -10.55396 -514.82117 0 369600 -514.82118 -514.82118 -3.8840736 -4.0067637 1.1536157 -8.7990728 -514.82118 0 369700 -514.82119 -514.82119 0.9219177 -1.2861257 3.0447603 1.0071184 -514.82119 0 369800 -514.82119 -514.82119 0.59980614 0.43545669 0.53683243 0.82712931 -514.82119 0 369900 -514.82119 -514.82119 0.01265718 -0.059358201 0.021886048 0.075443693 -514.82119 0 370000 -514.82119 -514.82119 -0.48360276 -0.53153098 -0.3822397 -0.5370376 -514.82119 0 370100 -514.82119 -514.82119 -0.0038025995 -0.071602733 0.089844372 -0.029649437 -514.82119 0 370200 -514.82119 -514.82119 -4.6958313e-06 -8.6641522e-05 -5.4398871e-05 0.0001269529 -514.82119 0 370210 -514.82119 -514.82119 -4.8619049e-05 -7.1263469e-06 -1.2825775e-05 -0.00012590503 -514.82119 0 Loop time of 1.53592 on 1 procs for 854 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.816985712 -514.821189852 -514.821189852 Force two-norm initial, final = 0.756498 1.01906e-07 Force max component initial, final = 0.708167 9.9652e-08 Final line search alpha, max atom move = 1 9.9652e-08 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2939 | 1.2939 | 1.2939 | 0.0 | 84.25 Neigh | 0.092483 | 0.092483 | 0.092483 | 0.0 | 6.02 Comm | 0.039368 | 0.039368 | 0.039368 | 0.0 | 2.56 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.01 Modify | 0.00097632 | 0.00097632 | 0.00097632 | 0.0 | 0.06 Other | | 0.1089 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27943 ave 27943 max 27943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27943 Ave neighs/atom = 240.888 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 : 370210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370210 -514.97025 -514.97025 -302.73933 170.67331 -113.01167 -965.87964 -514.97025 0 370300 -514.97475 -514.97475 1.7099535 -18.267825 1.2922687 22.105417 -514.97475 0 370400 -514.97476 -514.97476 0.39699115 -4.9907225 4.2294229 1.952273 -514.97476 0 370500 -514.97476 -514.97476 0.19147187 0.12490234 0.38186695 0.067646317 -514.97476 0 370600 -514.97476 -514.97476 -0.0086297025 -0.008046851 -0.0084075241 -0.0094347323 -514.97476 0 370700 -514.97476 -514.97476 -5.1983216e-07 -3.1806694e-07 -6.9326432e-07 -5.4816521e-07 -514.97476 0 370798 -514.97476 -514.97476 -1.6589169e-07 -1.5563036e-07 -1.6887171e-07 -1.7317301e-07 -514.97476 0 Loop time of 1.01111 on 1 procs for 588 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.970247059 -514.974761819 -514.974761819 Force two-norm initial, final = 0.823458 2.29338e-10 Force max component initial, final = 0.764143 1.37012e-10 Final line search alpha, max atom move = 1 1.37012e-10 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87297 | 0.87297 | 0.87297 | 0.0 | 86.34 Neigh | 0.039079 | 0.039079 | 0.039079 | 0.0 | 3.86 Comm | 0.025552 | 0.025552 | 0.025552 | 0.0 | 2.53 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 0.07 Other | | 0.07268 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27943 ave 27943 max 27943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27943 Ave neighs/atom = 240.888 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 : 370798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370798 -515.13302 -515.13302 -274.88865 258.81211 -112.36687 -971.1112 -515.13302 0 370800 -515.13322 -515.13322 -152.58865 -260.85951 -213.32367 16.417244 -515.13322 0 370900 -515.13725 -515.13725 -4.1345476 -28.194188 -9.0265394 24.817085 -515.13725 0 371000 -515.13726 -515.13726 -2.4539146 -1.3908333 -5.3805304 -0.59038011 -515.13726 0 371100 -515.13726 -515.13726 1.7740697 0.067745263 4.0647984 1.1896655 -515.13726 0 371200 -515.13726 -515.13726 0.025412795 0.088289291 -0.030950685 0.01889978 -515.13726 0 371300 -515.13726 -515.13726 0.00067222461 0.00054847468 0.00083858462 0.00062961453 -515.13726 0 371303 -515.13726 -515.13726 -0.00051497672 5.4357559e-05 -0.0011028696 -0.00049641818 -515.13726 0 Loop time of 0.878406 on 1 procs for 505 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.13301518 -515.137259467 -515.137259467 Force two-norm initial, final = 0.840782 9.60519e-07 Force max component initial, final = 0.767978 8.71935e-07 Final line search alpha, max atom move = 1 8.71935e-07 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74501 | 0.74501 | 0.74501 | 0.0 | 84.81 Neigh | 0.048643 | 0.048643 | 0.048643 | 0.0 | 5.54 Comm | 0.022369 | 0.022369 | 0.022369 | 0.0 | 2.55 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.07 Other | | 0.06163 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27939 ave 27939 max 27939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27939 Ave neighs/atom = 240.853 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 : 371303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371303 -515.29396 -515.29396 -232.95372 320.52813 -100.57519 -918.81409 -515.29396 0 371400 -515.29742 -515.29742 15.344578 57.208038 -50.517852 39.343548 -515.29742 0 371500 -515.2975 -515.2975 7.7610359 22.65733 -12.633173 13.25895 -515.2975 0 371600 -515.29751 -515.29751 3.2242617 -0.0079066285 6.3783158 3.3023759 -515.29751 0 371700 -515.29751 -515.29751 -0.035374384 -0.072093454 -0.15937521 0.12534551 -515.29751 0 371800 -515.29751 -515.29751 0.054142201 0.037457152 0.13298205 -0.0080125933 -515.29751 0 371900 -515.29751 -515.29751 -0.018512954 -0.39500255 -0.025781819 0.36524551 -515.29751 0 372000 -515.29751 -515.29751 -0.019330734 0.17385999 -0.030101571 -0.20175062 -515.29751 0 372100 -515.29751 -515.29751 0.00026968505 0.00095397628 0.0021483042 -0.0022932253 -515.29751 0 372179 -515.29751 -515.29751 -4.0038987e-05 0.00011847271 -0.00022844336 -1.0146313e-05 -515.29751 0 Loop time of 1.53204 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 = -515.293963096 -515.297506353 -515.297506353 Force two-norm initial, final = 0.810444 2.17572e-07 Force max component initial, final = 0.726375 1.80562e-07 Final line search alpha, max atom move = 1 1.80562e-07 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.299 | 1.299 | 1.299 | 0.0 | 84.79 Neigh | 0.084127 | 0.084127 | 0.084127 | 0.0 | 5.49 Comm | 0.039263 | 0.039263 | 0.039263 | 0.0 | 2.56 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.02 Modify | 0.001039 | 0.001039 | 0.001039 | 0.0 | 0.07 Other | | 0.1083 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27945 ave 27945 max 27945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27945 Ave neighs/atom = 240.905 Neighbor list builds = 126 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 : 372179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372179 -515.44089 -515.44089 -188.15473 332.91509 -80.880936 -816.49836 -515.44089 0 372200 -515.44307 -515.44307 55.821303 121.88245 -30.219149 75.800607 -515.44307 0 372300 -515.44348 -515.44348 9.0272883 24.708106 -3.6043307 5.9780899 -515.44348 0 372400 -515.44349 -515.44349 -0.92188619 -6.2238338 -0.0042325934 3.4624078 -515.44349 0 372500 -515.44349 -515.44349 -1.8840483 -4.3146911 1.8886989 -3.2261529 -515.44349 0 372600 -515.44349 -515.44349 -0.019199686 -0.006506075 -0.013061429 -0.038031553 -515.44349 0 372700 -515.44349 -515.44349 -0.032022436 -0.15928698 0.013202741 0.050016932 -515.44349 0 372708 -515.44349 -515.44349 -0.065166875 -0.011547765 -0.083499772 -0.10045309 -515.44349 0 Loop time of 0.982709 on 1 procs for 529 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.440885561 -515.443494188 -515.443494188 Force two-norm initial, final = 0.730902 0.000138818 Force max component initial, final = 0.645315 7.94041e-05 Final line search alpha, max atom move = 1 7.94041e-05 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80028 | 0.80028 | 0.80028 | 0.0 | 81.44 Neigh | 0.087887 | 0.087887 | 0.087887 | 0.0 | 8.94 Comm | 0.026407 | 0.026407 | 0.026407 | 0.0 | 2.69 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.07 Other | | 0.06734 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27916 ave 27916 max 27916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27916 Ave neighs/atom = 240.655 Neighbor list builds = 121 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 372708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372708 -515.56224 -515.56224 -148.15647 284.33445 -56.943804 -671.86004 -515.56224 0 372800 -515.56387 -515.56387 -3.3632636 5.5434754 2.771678 -18.404944 -515.56387 0 372900 -515.56388 -515.56388 1.4722588 2.0370172 -0.46063419 2.8403934 -515.56388 0 373000 -515.56388 -515.56388 0.27614028 -0.33465618 0.76395038 0.39912664 -515.56388 0 373072 -515.56388 -515.56388 0.008351632 -0.1620775 0.10241037 0.084722022 -515.56388 0 Loop time of 0.675798 on 1 procs for 364 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.562241743 -515.563880353 -515.563880353 Force two-norm initial, final = 0.602223 0.000170902 Force max component initial, final = 0.530893 0.000128028 Final line search alpha, max atom move = 1 0.000128028 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5613 | 0.5613 | 0.5613 | 0.0 | 83.06 Neigh | 0.048575 | 0.048575 | 0.048575 | 0.0 | 7.19 Comm | 0.017765 | 0.017765 | 0.017765 | 0.0 | 2.63 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 0.07 Other | | 0.04764 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27920 ave 27920 max 27920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27920 Ave neighs/atom = 240.69 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 : 373072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373072 -515.64849 -515.64849 -112.761 181.87392 -27.187002 -492.96991 -515.64849 0 373100 -515.64922 -515.64922 -7.923831 -40.316514 18.56514 -2.0201188 -515.64922 0 373200 -515.64929 -515.64929 -0.30047667 0.032719443 -0.57362459 -0.36052486 -515.64929 0 373300 -515.64929 -515.64929 -0.57259014 -0.49010868 -0.73698058 -0.49068114 -515.64929 0 373400 -515.64929 -515.64929 -0.25670127 -0.26539698 -0.15576595 -0.34894086 -515.64929 0 373500 -515.64929 -515.64929 -0.30387901 0.3137586 -1.0745595 -0.15083615 -515.64929 0 373600 -515.64929 -515.64929 -0.0034295403 -0.012521557 0.0029087595 -0.00067582362 -515.64929 0 373700 -515.64929 -515.64929 -1.3285308e-05 2.8014264e-05 4.9380266e-06 -7.2808215e-05 -515.64929 0 373736 -515.64929 -515.64929 -1.6928735e-05 -3.4361053e-05 2.4061489e-05 -4.0486641e-05 -515.64929 0 Loop time of 1.11701 on 1 procs for 664 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.648488645 -515.649294579 -515.649294579 Force two-norm initial, final = 0.431966 4.95562e-08 Force max component initial, final = 0.38948 3.19904e-08 Final line search alpha, max atom move = 1 3.19904e-08 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98218 | 0.98218 | 0.98218 | 0.0 | 87.93 Neigh | 0.023522 | 0.023522 | 0.023522 | 0.0 | 2.11 Comm | 0.027088 | 0.027088 | 0.027088 | 0.0 | 2.43 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 0.07 Other | | 0.08325 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27930 ave 27930 max 27930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27930 Ave neighs/atom = 240.776 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 373736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373736 -515.69313 -515.69313 -80.947909 41.758704 7.4729386 -292.07537 -515.69313 0 373800 -515.69336 -515.69336 -6.0720307 21.112125 -27.407579 -11.920638 -515.69336 0 373900 -515.69337 -515.69337 0.28150749 -3.5099909 2.7649172 1.5895961 -515.69337 0 374000 -515.69338 -515.69338 1.8944165 3.4405638 1.8367035 0.40598219 -515.69338 0 374100 -515.69338 -515.69338 1.2308747 -1.5609417 1.5288121 3.7247536 -515.69338 0 374174 -515.69338 -515.69338 -0.00090224793 0.033469623 -0.16519655 0.12902018 -515.69338 0 Loop time of 0.732536 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 = -515.693132569 -515.693375341 -515.693375341 Force two-norm initial, final = 0.241285 0.000172411 Force max component initial, final = 0.230737 0.000130495 Final line search alpha, max atom move = 1 0.000130495 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62681 | 0.62681 | 0.62681 | 0.0 | 85.57 Neigh | 0.034727 | 0.034727 | 0.034727 | 0.0 | 4.74 Comm | 0.018467 | 0.018467 | 0.018467 | 0.0 | 2.52 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.01 Modify | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.07 Other | | 0.05194 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27920 ave 27920 max 27920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27920 Ave neighs/atom = 240.69 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 : 374174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374174 -515.69344 -515.69344 -51.188021 -115.38211 45.052685 -83.234636 -515.69344 0 374200 -515.69346 -515.69346 3.2469852 5.326065 -4.5792124 8.994103 -515.69346 0 374300 -515.69346 -515.69346 -4.3565819 -1.0753462 -9.7271808 -2.2672186 -515.69346 0 374400 -515.69346 -515.69346 -0.11637816 0.091809455 -0.20115375 -0.23979017 -515.69346 0 374500 -515.69346 -515.69346 -0.061473868 -0.032968811 -0.078218337 -0.073234456 -515.69346 0 374600 -515.69346 -515.69346 0.00066621423 0.00076422 0.0004234786 0.00081094409 -515.69346 0 374655 -515.69346 -515.69346 -7.5911795e-05 -5.7321203e-05 -9.3697955e-05 -7.6716228e-05 -515.69346 0 Loop time of 0.793742 on 1 procs for 481 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.693437424 -515.693460331 -515.693460331 Force two-norm initial, final = 0.119181 1.11811e-07 Force max component initial, final = 0.091145 7.40109e-08 Final line search alpha, max atom move = 1 7.40109e-08 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71107 | 0.71107 | 0.71107 | 0.0 | 89.58 Neigh | 0.0042384 | 0.0042384 | 0.0042384 | 0.0 | 0.53 Comm | 0.018643 | 0.018643 | 0.018643 | 0.0 | 2.35 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.07 Other | | 0.05915 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27932 ave 27932 max 27932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27932 Ave neighs/atom = 240.793 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 374655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374655 -515.65068 -515.65068 -21.225159 -265.53234 83.20154 118.65532 -515.65068 0 374700 -515.65082 -515.65082 -0.5743341 -2.828909 0.90498578 0.20092095 -515.65082 0 374800 -515.65082 -515.65082 -0.14174239 0.61881248 -1.5352561 0.49121645 -515.65082 0 374900 -515.65082 -515.65082 0.028674679 0.45628081 -0.092891401 -0.27736538 -515.65082 0 375000 -515.65082 -515.65082 -0.13064111 -0.52145327 0.28544739 -0.15591746 -515.65082 0 375100 -515.65082 -515.65082 0.00061674136 -0.00040892296 0.0014263254 0.00083282164 -515.65082 0 375200 -515.65082 -515.65082 -2.3903431e-05 -2.4124604e-05 4.039843e-06 -5.162553e-05 -515.65082 0 375300 -515.65082 -515.65082 1.5051279e-06 1.938114e-06 1.1362571e-06 1.4410126e-06 -515.65082 0 375393 -515.65082 -515.65082 -2.2422392e-08 -2.5068424e-08 -3.2608406e-08 -9.5903462e-09 -515.65082 0 Loop time of 1.20305 on 1 procs for 738 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.650679024 -515.650822974 -515.650822974 Force two-norm initial, final = 0.24581 4.27649e-11 Force max component initial, final = 0.209748 2.57562e-11 Final line search alpha, max atom move = 1 2.57562e-11 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0758 | 1.0758 | 1.0758 | 0.0 | 89.42 Neigh | 0.0090353 | 0.0090353 | 0.0090353 | 0.0 | 0.75 Comm | 0.028509 | 0.028509 | 0.028509 | 0.0 | 2.37 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.07 Other | | 0.08873 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27925 ave 27925 max 27925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27925 Ave neighs/atom = 240.733 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 : 375393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375393 -515.56992 -515.56992 13.088356 -384.06302 119.71813 303.60995 -515.56992 0 375400 -515.57033 -515.57033 121.87657 13.174612 203.05722 149.39788 -515.57033 0 375500 -515.57046 -515.57046 -1.1196645 -0.56631191 -2.7487506 -0.043931016 -515.57046 0 375600 -515.57046 -515.57046 -0.0032675673 0.13286412 -0.084501355 -0.05816547 -515.57046 0 375699 -515.57046 -515.57046 -0.0022475302 -0.0086948903 0.0010163546 0.00093594496 -515.57046 0 Loop time of 0.534966 on 1 procs for 306 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 = -515.569924081 -515.570462126 -515.570462126 Force two-norm initial, final = 0.412406 7.97649e-06 Force max component initial, final = 0.303377 6.86978e-06 Final line search alpha, max atom move = 1 6.86978e-06 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45395 | 0.45395 | 0.45395 | 0.0 | 84.86 Neigh | 0.029051 | 0.029051 | 0.029051 | 0.0 | 5.43 Comm | 0.013725 | 0.013725 | 0.013725 | 0.0 | 2.57 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.06 Other | | 0.03783 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27945 ave 27945 max 27945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27945 Ave neighs/atom = 240.905 Neighbor list builds = 42 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 375699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375699 -515.45941 -515.45941 54.395945 -452.58556 151.87953 463.89387 -515.45941 0 375700 -515.4595 -515.4595 -74.1213 -63.768847 -16.442857 -142.1522 -515.4595 0 375800 -515.46051 -515.46051 1.2946219 -1.0293432 3.1505134 1.7626955 -515.46051 0 375900 -515.46051 -515.46051 2.0120035 3.0320058 1.4758896 1.528115 -515.46051 0 376000 -515.46051 -515.46051 -1.0554074 -1.376631 -1.0586718 -0.73091921 -515.46051 0 376100 -515.46051 -515.46051 0.26900006 0.40696987 0.42305098 -0.023020661 -515.46051 0 376200 -515.46051 -515.46051 0.0048494742 0.0050230105 0.0029235206 0.0066018916 -515.46051 0 376300 -515.46051 -515.46051 4.0521051e-05 -0.0001426191 -9.3699146e-05 0.00035788139 -515.46051 0 376400 -515.46051 -515.46051 2.0057684e-06 -1.4429562e-05 9.0155813e-06 1.1431287e-05 -515.46051 0 376445 -515.46051 -515.46051 -1.0457869e-07 8.25993e-07 -7.2539469e-07 -4.1433437e-07 -515.46051 0 Loop time of 1.2643 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 = -515.459413639 -515.460510209 -515.460510209 Force two-norm initial, final = 0.546943 1.92554e-09 Force max component initial, final = 0.36645 6.52686e-10 Final line search alpha, max atom move = 1 6.52686e-10 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1163 | 1.1163 | 1.1163 | 0.0 | 88.29 Neigh | 0.022608 | 0.022608 | 0.022608 | 0.0 | 1.79 Comm | 0.030577 | 0.030577 | 0.030577 | 0.0 | 2.42 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00087833 | 0.00087833 | 0.00087833 | 0.0 | 0.07 Other | | 0.0938 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27955 ave 27955 max 27955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27955 Ave neighs/atom = 240.991 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 : 376445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376445 -515.37236 -515.37236 155.63005 56.18581 -108.05037 518.75471 -515.37236 0 376500 -515.37327 -515.37327 -5.7813663 -6.9495133 -56.779784 46.385198 -515.37327 0 376600 -515.37332 -515.37332 2.6743188 8.1803377 -4.4283224 4.270941 -515.37332 0 376700 -515.37332 -515.37332 1.5517143 3.0428884 2.1826465 -0.57039187 -515.37332 0 376800 -515.37332 -515.37332 0.3334253 0.37586404 0.37484285 0.249569 -515.37332 0 376900 -515.37332 -515.37332 -0.06987172 -0.069516979 0.0082483594 -0.14834654 -515.37332 0 377000 -515.37332 -515.37332 -0.013716623 -0.015277334 -0.01003844 -0.015834094 -515.37332 0 377100 -515.37332 -515.37332 -0.00013563573 2.1649064e-05 -0.0013950342 0.00096647794 -515.37332 0 377200 -515.37332 -515.37332 1.7931222e-07 5.6030839e-08 7.3786104e-07 -2.5595523e-07 -515.37332 0 377251 -515.37332 -515.37332 1.1565804e-07 1.0804484e-07 9.2135544e-08 1.4679374e-07 -515.37332 0 Loop time of 1.41298 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 = -515.372359782 -515.373319326 -515.373319326 Force two-norm initial, final = 0.440787 1.61704e-10 Force max component initial, final = 0.409819 1.15961e-10 Final line search alpha, max atom move = 1 1.15961e-10 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2154 | 1.2154 | 1.2154 | 0.0 | 86.02 Neigh | 0.058612 | 0.058612 | 0.058612 | 0.0 | 4.15 Comm | 0.035263 | 0.035263 | 0.035263 | 0.0 | 2.50 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00095272 | 0.00095272 | 0.00095272 | 0.0 | 0.07 Other | | 0.1025 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27929 ave 27929 max 27929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27929 Ave neighs/atom = 240.767 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 : 377251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377251 -515.22859 -515.22859 125.63696 -436.22546 137.80686 675.32946 -515.22859 0 377300 -515.2307 -515.2307 -3.2809417 26.134738 -33.506605 -2.4709578 -515.2307 0 377400 -515.23081 -515.23081 1.0374127 2.0624366 3.8202057 -2.7704042 -515.23081 0 377500 -515.23081 -515.23081 -0.45204249 -0.019914512 0.23051411 -1.5667271 -515.23081 0 377600 -515.23081 -515.23081 -0.17273293 -0.36150579 0.09978486 -0.25647785 -515.23081 0 377700 -515.23081 -515.23081 0.0023842343 0.015071517 -0.0024870245 -0.0054317898 -515.23081 0 377767 -515.23081 -515.23081 -0.0023136191 -0.0033332314 0.00021349217 -0.0038211182 -515.23081 0 Loop time of 0.915533 on 1 procs for 516 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.228588911 -515.230808999 -515.230808999 Force two-norm initial, final = 0.67696 4.02902e-06 Force max component initial, final = 0.533589 3.01876e-06 Final line search alpha, max atom move = 1 3.01876e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78396 | 0.78396 | 0.78396 | 0.0 | 85.63 Neigh | 0.041283 | 0.041283 | 0.041283 | 0.0 | 4.51 Comm | 0.023266 | 0.023266 | 0.023266 | 0.0 | 2.54 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.07 Other | | 0.06623 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27959 ave 27959 max 27959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27959 Ave neighs/atom = 241.026 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 : 377767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377767 -515.08045 -515.08045 177.01884 -386.51703 147.33261 770.24094 -515.08045 0 377800 -515.08305 -515.08305 58.399966 11.86288 57.031159 106.30586 -515.08305 0 377900 -515.08325 -515.08325 0.1642746 -1.1033379 1.1094044 0.48675725 -515.08325 0 378000 -515.08325 -515.08325 1.3878433 1.8072545 0.83264173 1.5236336 -515.08325 0 378047 -515.08325 -515.08325 0.050078239 0.061779781 -0.013422569 0.1018775 -515.08325 0 Loop time of 0.513756 on 1 procs for 280 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.080448922 -515.083246413 -515.083246413 Force two-norm initial, final = 0.726541 0.000131388 Force max component initial, final = 0.608682 8.05002e-05 Final line search alpha, max atom move = 1 8.05002e-05 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42244 | 0.42244 | 0.42244 | 0.0 | 82.23 Neigh | 0.041616 | 0.041616 | 0.041616 | 0.0 | 8.10 Comm | 0.013717 | 0.013717 | 0.013717 | 0.0 | 2.67 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.01 Modify | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.07 Other | | 0.03556 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27947 ave 27947 max 27947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27947 Ave neighs/atom = 240.922 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 : 378047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378047 -514.93875 -514.93875 223.89725 -294.71328 144.05886 822.34618 -514.93875 0 378100 -514.94171 -514.94171 28.433681 100.23346 -84.915027 69.982608 -514.94171 0 378200 -514.94186 -514.94186 5.8640393 5.4370635 9.6920306 2.4630238 -514.94186 0 378300 -514.94186 -514.94186 1.7594231 2.3570815 0.44626632 2.4749216 -514.94186 0 378400 -514.94186 -514.94186 0.55741669 3.0344887 -0.072136675 -1.2901019 -514.94186 0 378500 -514.94186 -514.94186 0.0095811997 0.014344995 0.031384229 -0.016985625 -514.94186 0 378600 -514.94186 -514.94186 0.0091414322 -0.061693143 0.02889636 0.06022108 -514.94186 0 378632 -514.94186 -514.94186 6.9047783e-05 0.0093373831 -0.0019477206 -0.0071825191 -514.94186 0 Loop time of 1.01235 on 1 procs for 585 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.938745359 -514.941857424 -514.941857424 Force two-norm initial, final = 0.735957 9.81385e-06 Force max component initial, final = 0.65001 7.3837e-06 Final line search alpha, max atom move = 1 7.3837e-06 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87534 | 0.87534 | 0.87534 | 0.0 | 86.47 Neigh | 0.037914 | 0.037914 | 0.037914 | 0.0 | 3.75 Comm | 0.025175 | 0.025175 | 0.025175 | 0.0 | 2.49 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.07 Other | | 0.07309 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27927 ave 27927 max 27927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27927 Ave neighs/atom = 240.75 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 : 378632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378632 -514.81314 -514.81314 254.17739 -184.66433 130.20666 816.98985 -514.81314 0 378700 -514.81609 -514.81609 65.526931 20.546613 106.45223 69.58195 -514.81609 0 378800 -514.81617 -514.81617 -10.822505 -18.009253 -10.992273 -3.4659896 -514.81617 0 378900 -514.81617 -514.81617 -0.02189139 0.044857348 -0.043583753 -0.066947765 -514.81617 0 379000 -514.81617 -514.81617 0.0053975723 0.012292216 0.0089942229 -0.0050937218 -514.81617 0 379100 -514.81617 -514.81617 0.00053216931 -0.00012015192 0.00032793205 0.0013887278 -514.81617 0 379200 -514.81617 -514.81617 1.279755e-07 6.2871908e-08 1.608358e-07 1.602188e-07 -514.81617 0 379300 -514.81617 -514.81617 3.8259472e-08 8.2591108e-08 -1.7438456e-08 4.9625764e-08 -514.81617 0 379332 -514.81617 -514.81617 -7.2009799e-09 -4.7121597e-09 -1.0341868e-08 -6.5489118e-09 -514.81617 0 Loop time of 1.19843 on 1 procs for 700 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.813138861 -514.816171855 -514.816171855 Force two-norm initial, final = 0.703976 1.24487e-11 Force max component initial, final = 0.645966 8.17948e-12 Final line search alpha, max atom move = 1 8.17948e-12 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0309 | 1.0309 | 1.0309 | 0.0 | 86.02 Neigh | 0.051301 | 0.051301 | 0.051301 | 0.0 | 4.28 Comm | 0.029859 | 0.029859 | 0.029859 | 0.0 | 2.49 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00078821 | 0.00078821 | 0.00078821 | 0.0 | 0.07 Other | | 0.0854 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27927 ave 27927 max 27927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27927 Ave neighs/atom = 240.75 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 : 379332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379332 -514.71059 -514.71059 258.43428 -83.106588 107.42782 750.98161 -514.71059 0 379400 -514.71306 -514.71306 -18.818246 -18.115247 -13.864984 -24.474507 -514.71306 0 379500 -514.71312 -514.71312 4.6738282 8.1383569 1.6596407 4.2234869 -514.71312 0 379600 -514.71312 -514.71312 -1.0005349 1.1581828 -0.25750749 -3.9022801 -514.71312 0 379700 -514.71312 -514.71312 -1.5379206 0.74481379 -0.39732272 -4.961253 -514.71312 0 379722 -514.71312 -514.71312 -0.01110643 -0.11955673 0.062514983 0.023722458 -514.71312 0 Loop time of 0.722486 on 1 procs for 390 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 = -514.710593173 -514.713122332 -514.713122332 Force two-norm initial, final = 0.632201 0.000163405 Force max component initial, final = 0.593975 9.4595e-05 Final line search alpha, max atom move = 1 9.4595e-05 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59609 | 0.59609 | 0.59609 | 0.0 | 82.51 Neigh | 0.057231 | 0.057231 | 0.057231 | 0.0 | 7.92 Comm | 0.018631 | 0.018631 | 0.018631 | 0.0 | 2.58 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.06 Other | | 0.04996 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27903 ave 27903 max 27903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27903 Ave neighs/atom = 240.543 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 : 379722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379722 -514.63522 -514.63522 228.19666 -20.03926 78.519402 626.10983 -514.63522 0 379800 -514.63692 -514.63692 1.9227594 12.770109 4.959364 -11.961195 -514.63692 0 379900 -514.63693 -514.63693 1.0102889 3.3996457 0.33973902 -0.70851794 -514.63693 0 380000 -514.63693 -514.63693 -0.64148001 -0.0045213332 -1.1342391 -0.78567964 -514.63693 0 380100 -514.63693 -514.63693 -0.021101133 -0.058753152 -0.12173346 0.11718321 -514.63693 0 380200 -514.63693 -514.63693 -0.0021125145 -9.0479777e-05 -0.0036936402 -0.0025534234 -514.63693 0 380300 -514.63693 -514.63693 -3.7674399e-05 -5.1407134e-05 -2.893904e-05 -3.2677024e-05 -514.63693 0 380345 -514.63693 -514.63693 2.4098811e-06 2.2844093e-06 2.2723241e-06 2.6729101e-06 -514.63693 0 Loop time of 1.08448 on 1 procs for 623 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.635223671 -514.636930271 -514.636930271 Force two-norm initial, final = 0.520679 3.3738e-09 Force max component initial, final = 0.49538 2.11482e-09 Final line search alpha, max atom move = 1 2.11482e-09 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93747 | 0.93747 | 0.93747 | 0.0 | 86.44 Neigh | 0.041312 | 0.041312 | 0.041312 | 0.0 | 3.81 Comm | 0.026917 | 0.026917 | 0.026917 | 0.0 | 2.48 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.0007515 | 0.0007515 | 0.0007515 | 0.0 | 0.07 Other | | 0.07788 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27897 ave 27897 max 27897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27897 Ave neighs/atom = 240.491 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 : 380345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380345 -514.5888 -514.5888 169.27085 5.4696183 47.846286 454.49664 -514.5888 0 380400 -514.58959 -514.58959 8.4172426 3.2831691 6.3168363 15.651722 -514.58959 0 380500 -514.58962 -514.58962 -1.2732245 -2.0738218 -1.18285 -0.56300183 -514.58962 0 380600 -514.58963 -514.58963 0.21524202 0.0074210937 0.21159765 0.42670733 -514.58963 0 380700 -514.58963 -514.58963 -0.079141284 -0.073483528 -0.078549601 -0.085390724 -514.58963 0 380750 -514.58963 -514.58963 -0.00013833968 -0.00046794453 0.00013305117 -8.0125697e-05 -514.58963 0 Loop time of 0.758506 on 1 procs for 405 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.588795554 -514.589625137 -514.589625137 Force two-norm initial, final = 0.374299 4.62966e-06 Force max component initial, final = 0.35971 9.51596e-07 Final line search alpha, max atom move = 1 9.51596e-07 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64216 | 0.64216 | 0.64216 | 0.0 | 84.66 Neigh | 0.041828 | 0.041828 | 0.041828 | 0.0 | 5.51 Comm | 0.01939 | 0.01939 | 0.01939 | 0.0 | 2.56 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.07 Other | | 0.05451 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27891 ave 27891 max 27891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27891 Ave neighs/atom = 240.44 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 : 380750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380750 -514.57159 -514.57159 96.535074 14.224383 19.897856 255.48298 -514.57159 0 380800 -514.57178 -514.57178 -1.6909158 -1.0598854 -0.99394661 -3.0189154 -514.57178 0 380900 -514.5718 -514.5718 0.82112839 1.3056425 0.754063 0.40367966 -514.5718 0 381000 -514.5718 -514.5718 0.63258307 0.45990637 -0.36979677 1.8076396 -514.5718 0 381100 -514.5718 -514.5718 -0.0178631 -0.03931203 -0.094638526 0.080361256 -514.5718 0 381200 -514.5718 -514.5718 -8.6977364e-05 -0.00070790791 -0.012962542 0.013409518 -514.5718 0 381300 -514.5718 -514.5718 2.9206647e-05 -0.00014066674 0.00016387911 6.4407577e-05 -514.5718 0 381382 -514.5718 -514.5718 1.0958767e-05 0.00010305372 -0.00010512269 3.4945278e-05 -514.5718 0 Loop time of 1.05582 on 1 procs for 632 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.571591343 -514.57179929 -514.57179929 Force two-norm initial, final = 0.207498 1.20819e-07 Force max component initial, final = 0.202247 8.32289e-08 Final line search alpha, max atom move = 1 8.32289e-08 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93302 | 0.93302 | 0.93302 | 0.0 | 88.37 Neigh | 0.021037 | 0.021037 | 0.021037 | 0.0 | 1.99 Comm | 0.02513 | 0.02513 | 0.02513 | 0.0 | 2.38 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.07 Other | | 0.07579 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27901 ave 27901 max 27901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27901 Ave neighs/atom = 240.526 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 : 381382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381382 -514.58327 -514.58327 19.318744 18.906829 -4.9724126 44.021815 -514.58327 0 381400 -514.5833 -514.5833 2.8974956 1.8049938 5.82777 1.059723 -514.5833 0 381500 -514.5833 -514.5833 -0.13329323 0.74977284 -4.9991992 3.8495467 -514.5833 0 381600 -514.5833 -514.5833 -0.13486578 0.094447853 -0.035868096 -0.46317711 -514.5833 0 381700 -514.5833 -514.5833 -0.42721647 -0.26983188 -0.68261893 -0.3291986 -514.5833 0 381800 -514.5833 -514.5833 -0.44236653 -0.18554507 -0.77806452 -0.36349001 -514.5833 0 381900 -514.5833 -514.5833 0.072776053 0.066198147 0.12413292 0.027997089 -514.5833 0 381934 -514.5833 -514.5833 0.00041566254 0.0040607219 -0.015876205 0.013062471 -514.5833 0 Loop time of 0.948704 on 1 procs for 552 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.583266057 -514.583300105 -514.583300105 Force two-norm initial, final = 0.0471264 1.85419e-05 Force max component initial, final = 0.0348529 1.25696e-05 Final line search alpha, max atom move = 1 1.25696e-05 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84623 | 0.84623 | 0.84623 | 0.0 | 89.20 Neigh | 0.009418 | 0.009418 | 0.009418 | 0.0 | 0.99 Comm | 0.022108 | 0.022108 | 0.022108 | 0.0 | 2.33 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.01 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.07 Other | | 0.07014 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27899 ave 27899 max 27899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27899 Ave neighs/atom = 240.509 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 : 381934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381934 -514.62319 -514.62319 -65.26569 10.317582 -31.55101 -174.56364 -514.62319 0 382000 -514.62353 -514.62353 2.5063358 -6.6964049 9.605062 4.6103503 -514.62353 0 382100 -514.62355 -514.62355 -0.29420585 -1.0427672 -0.80797127 0.96812093 -514.62355 0 382200 -514.62355 -514.62355 0.056520976 -0.00060061587 0.31210928 -0.14194573 -514.62355 0 382300 -514.62355 -514.62355 0.21308217 -1.3186469 -0.3060017 2.2638951 -514.62355 0 382400 -514.62355 -514.62355 -0.032463344 -0.056712746 -0.02901543 -0.011661856 -514.62355 0 382500 -514.62355 -514.62355 0.0010765975 0.021138354 0.0061550329 -0.024063595 -514.62355 0 382600 -514.62355 -514.62355 -1.7351737e-05 -0.00010496392 -0.00037302825 0.00042593696 -514.62355 0 382628 -514.62355 -514.62355 8.0047809e-05 -7.9291706e-07 0.00013844341 0.00010249294 -514.62355 0 Loop time of 1.21956 on 1 procs for 694 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.623192282 -514.623552834 -514.623552834 Force two-norm initial, final = 0.161741 1.47471e-07 Force max component initial, final = 0.138206 1.09596e-07 Final line search alpha, max atom move = 1 1.09596e-07 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0553 | 1.0553 | 1.0553 | 0.0 | 86.53 Neigh | 0.045959 | 0.045959 | 0.045959 | 0.0 | 3.77 Comm | 0.029809 | 0.029809 | 0.029809 | 0.0 | 2.44 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 0.07 Other | | 0.08746 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27911 ave 27911 max 27911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27911 Ave neighs/atom = 240.612 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 : 382628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382628 -514.69057 -514.69057 -147.1515 5.7804493 -60.052111 -387.18285 -514.69057 0 382700 -514.69162 -514.69162 13.053142 -28.201951 -22.961163 90.322542 -514.69162 0 382800 -514.69167 -514.69167 -1.7726092 -1.6980876 0.01852742 -3.6382675 -514.69167 0 382900 -514.69167 -514.69167 -1.0939173 -2.8608705 -2.9147023 2.4938207 -514.69167 0 383000 -514.69167 -514.69167 -2.9378096 -4.8032004 -0.79186986 -3.2183584 -514.69167 0 383100 -514.69167 -514.69167 -0.15374678 -0.1445114 -0.19114901 -0.12557991 -514.69167 0 383200 -514.69167 -514.69167 -4.2053257e-05 0.00033412816 0.00012265262 -0.00058294055 -514.69167 0 383227 -514.69167 -514.69167 0.00063679349 -0.00045436915 0.0010666205 0.0012981292 -514.69167 0 Loop time of 1.08264 on 1 procs for 599 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 = -514.69056921 -514.691672383 -514.691672383 Force two-norm initial, final = 0.337089 1.48123e-06 Force max component initial, final = 0.306505 1.02762e-06 Final line search alpha, max atom move = 1 1.02762e-06 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92058 | 0.92058 | 0.92058 | 0.0 | 85.03 Neigh | 0.057923 | 0.057923 | 0.057923 | 0.0 | 5.35 Comm | 0.027123 | 0.027123 | 0.027123 | 0.0 | 2.51 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.01 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.07 Other | | 0.07615 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27929 ave 27929 max 27929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27929 Ave neighs/atom = 240.767 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 : 383227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383227 -514.78402 -514.78402 -208.0979 35.20496 -87.608368 -571.89028 -514.78402 0 383300 -514.78593 -514.78593 -27.465442 4.5269974 -66.435818 -20.487507 -514.78593 0 383400 -514.78603 -514.78603 -0.70022823 1.1962304 -2.2948051 -1.00211 -514.78603 0 383500 -514.78603 -514.78603 -0.52364003 0.055260001 -0.49350934 -1.1326707 -514.78603 0 383600 -514.78603 -514.78603 -0.24745795 -0.52301326 -0.17306797 -0.046292619 -514.78603 0 383700 -514.78603 -514.78603 -0.074296998 -0.079781302 -0.14647958 0.0033698888 -514.78603 0 383800 -514.78603 -514.78603 -0.09143753 -0.078877575 -0.084309083 -0.11112593 -514.78603 0 383900 -514.78603 -514.78603 -0.17068419 -0.17920172 -0.21022288 -0.12262797 -514.78603 0 384000 -514.78603 -514.78603 -0.0016263055 -0.033838747 0.0031239504 0.02583588 -514.78603 0 384100 -514.78603 -514.78603 -0.0016609839 0.0037664546 -0.0083313753 -0.00041803083 -514.78603 0 384200 -514.78603 -514.78603 -5.9837117e-05 -0.0018312065 0.0013869985 0.0002646967 -514.78603 0 384300 -514.78603 -514.78603 -0.00074573137 -0.00070333313 -0.00082804561 -0.00070581537 -514.78603 0 384346 -514.78603 -514.78603 2.8870937e-07 5.5888769e-07 -7.1164119e-07 1.0188816e-06 -514.78603 0 Loop time of 1.93871 on 1 procs for 1119 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.784023596 -514.786033703 -514.786033703 Force two-norm initial, final = 0.491277 1.64328e-09 Force max component initial, final = 0.452624 8.0639e-10 Final line search alpha, max atom move = 1 8.0639e-10 Iterations, force evaluations = 1119 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6886 | 1.6886 | 1.6886 | 0.0 | 87.10 Neigh | 0.063225 | 0.063225 | 0.063225 | 0.0 | 3.26 Comm | 0.047354 | 0.047354 | 0.047354 | 0.0 | 2.44 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.01 Modify | 0.0013335 | 0.0013335 | 0.0013335 | 0.0 | 0.07 Other | | 0.1379 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27949 ave 27949 max 27949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27949 Ave neighs/atom = 240.94 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 : 384346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384346 -514.90069 -514.90069 -239.03276 104.75901 -110.90755 -710.94973 -514.90069 0 384400 -514.90337 -514.90337 23.651536 -28.624285 -21.896455 121.47535 -514.90337 0 384500 -514.90346 -514.90346 1.2185556 2.9178179 0.22022143 0.5176274 -514.90346 0 384600 -514.90346 -514.90346 0.49265989 0.065290004 0.8055679 0.60712177 -514.90346 0 384700 -514.90346 -514.90346 -1.5703204 -1.4202282 -1.3423183 -1.9484148 -514.90346 0 384800 -514.90346 -514.90346 -0.066915653 -0.17405826 0.10178251 -0.12847121 -514.90346 0 384900 -514.90346 -514.90346 -0.36641183 -0.36899553 -0.21725348 -0.51298648 -514.90346 0 385000 -514.90346 -514.90346 -0.17321511 -0.091768726 -0.18889726 -0.23897935 -514.90346 0 385038 -514.90346 -514.90346 -0.069342856 -0.074562418 -0.11065436 -0.022811791 -514.90346 0 Loop time of 1.1895 on 1 procs for 692 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.90069049 -514.903461585 -514.903461585 Force two-norm initial, final = 0.611608 0.000117349 Force max component initial, final = 0.562517 8.75252e-05 Final line search alpha, max atom move = 1 8.75252e-05 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0307 | 1.0307 | 1.0307 | 0.0 | 86.65 Neigh | 0.046247 | 0.046247 | 0.046247 | 0.0 | 3.89 Comm | 0.029062 | 0.029062 | 0.029062 | 0.0 | 2.44 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.06 Other | | 0.0826 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27965 ave 27965 max 27965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27965 Ave neighs/atom = 241.078 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 385038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385038 -515.03521 -515.03521 -242.5162 193.83099 -127.33946 -794.04012 -515.03521 0 385100 -515.03826 -515.03826 2.0038589 -12.798629 -9.3835528 28.193758 -515.03826 0 385200 -515.03837 -515.03837 -1.4544885 -0.79269485 -1.8178171 -1.7529535 -515.03837 0 385300 -515.03838 -515.03838 -0.047399609 0.38466807 -0.23361552 -0.29325138 -515.03838 0 385400 -515.03838 -515.03838 -0.0094874631 -0.0078251313 -0.0021310192 -0.018506239 -515.03838 0 385500 -515.03838 -515.03838 -0.00010504663 -9.5458055e-05 -0.00012133735 -9.8344493e-05 -515.03838 0 385600 -515.03838 -515.03838 2.7475665e-07 1.1676137e-07 8.1754727e-08 6.2575386e-07 -515.03838 0 385634 -515.03838 -515.03838 5.9865503e-08 6.2375959e-08 4.2625515e-08 7.4595035e-08 -515.03838 0 Loop time of 1.03873 on 1 procs for 596 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.035210966 -515.038375216 -515.038375216 Force two-norm initial, final = 0.691915 1.25625e-10 Force max component initial, final = 0.628057 5.90052e-11 Final line search alpha, max atom move = 1 5.90052e-11 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89837 | 0.89837 | 0.89837 | 0.0 | 86.49 Neigh | 0.040915 | 0.040915 | 0.040915 | 0.0 | 3.94 Comm | 0.025395 | 0.025395 | 0.025395 | 0.0 | 2.44 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.01 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.06 Other | | 0.07324 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27944 ave 27944 max 27944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27944 Ave neighs/atom = 240.897 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 : 385634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385634 -515.17945 -515.17945 -224.4682 282.82418 -136.24864 -819.98015 -515.17945 0 385700 -515.18249 -515.18249 -11.546127 -8.8804022 -73.841598 48.083618 -515.18249 0 385800 -515.18257 -515.18257 -0.25724741 -1.2321853 -0.67122604 1.1316691 -515.18257 0 385900 -515.18257 -515.18257 0.0010045375 0.12448325 0.024561701 -0.14603134 -515.18257 0 386000 -515.18257 -515.18257 0.00021015944 -0.00032361852 -0.0042814613 0.0052355582 -515.18257 0 386100 -515.18257 -515.18257 4.9156574e-06 -7.8657816e-05 5.6746421e-07 9.2837324e-05 -515.18257 0 386148 -515.18257 -515.18257 4.9875687e-06 5.5545473e-06 5.1593843e-06 4.2487744e-06 -515.18257 0 Loop time of 0.926417 on 1 procs for 514 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.179446352 -515.182573725 -515.182573725 Force two-norm initial, final = 0.730502 7.10116e-09 Force max component initial, final = 0.648371 4.39017e-09 Final line search alpha, max atom move = 1 4.39017e-09 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7798 | 0.7798 | 0.7798 | 0.0 | 84.17 Neigh | 0.058402 | 0.058402 | 0.058402 | 0.0 | 6.30 Comm | 0.023551 | 0.023551 | 0.023551 | 0.0 | 2.54 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 0.06 Other | | 0.06396 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27956 ave 27956 max 27956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27956 Ave neighs/atom = 241 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 : 386148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386148 -515.3231 -515.3231 -192.8593 350.64228 -136.43261 -792.78755 -515.3231 0 386200 -515.32571 -515.32571 -88.58478 -174.25761 -33.675203 -57.821529 -515.32571 0 386300 -515.32581 -515.32581 0.10948018 -1.2982285 2.0577968 -0.43112778 -515.32581 0 386400 -515.32581 -515.32581 0.24723153 0.29001639 0.38375456 0.067923623 -515.32581 0 386500 -515.32581 -515.32581 0.74482974 0.8521193 -2.3179603 3.7003302 -515.32581 0 386600 -515.32581 -515.32581 0.0060995819 -0.0063538438 0.023513 0.0011395893 -515.32581 0 386700 -515.32581 -515.32581 0.0023022401 0.0075343571 -0.00066260072 3.496399e-05 -515.32581 0 386800 -515.32581 -515.32581 3.6221095e-06 -2.5649571e-05 2.7834777e-05 8.6811227e-06 -515.32581 0 386879 -515.32581 -515.32581 -1.6476905e-07 -1.8189448e-06 6.7075631e-07 6.5388139e-07 -515.32581 0 Loop time of 1.2584 on 1 procs for 731 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.323095172 -515.325808361 -515.325808361 Force two-norm initial, final = 0.725976 1.9536e-09 Force max component initial, final = 0.626695 1.43725e-09 Final line search alpha, max atom move = 1 1.43725e-09 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1104 | 1.1104 | 1.1104 | 0.0 | 88.24 Neigh | 0.026553 | 0.026553 | 0.026553 | 0.0 | 2.11 Comm | 0.02964 | 0.02964 | 0.02964 | 0.0 | 2.36 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.02 Modify | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.06 Other | | 0.09084 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27944 ave 27944 max 27944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27944 Ave neighs/atom = 240.897 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 : 386879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386879 -515.4547 -515.4547 -152.8248 380.18949 -125.28104 -713.38284 -515.4547 0 386900 -515.45641 -515.45641 125.84525 80.919389 194.95104 101.66533 -515.45641 0 387000 -515.45672 -515.45672 6.7298905 13.393948 16.075507 -9.2797833 -515.45672 0 387100 -515.45674 -515.45674 -0.26055756 -0.14351973 -0.6833236 0.045170653 -515.45674 0 387200 -515.45674 -515.45674 -0.64789483 -0.73182567 -0.46830667 -0.74355213 -515.45674 0 387296 -515.45674 -515.45674 5.3725127e-05 3.6711545e-05 5.2736996e-05 7.1726839e-05 -515.45674 0 Loop time of 0.793582 on 1 procs for 417 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.454701217 -515.456739397 -515.456739397 Force two-norm initial, final = 0.672863 3.19788e-07 Force max component initial, final = 0.563798 6.25522e-08 Final line search alpha, max atom move = 1 6.25522e-08 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65458 | 0.65458 | 0.65458 | 0.0 | 82.48 Neigh | 0.063172 | 0.063172 | 0.063172 | 0.0 | 7.96 Comm | 0.020633 | 0.020633 | 0.020633 | 0.0 | 2.60 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.07 Other | | 0.0546 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 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 : 387296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387296 -515.5629 -515.5629 -112.17981 356.38776 -105.06015 -587.86706 -515.5629 0 387300 -515.56358 -515.56358 543.31401 684.85804 570.07693 375.00705 -515.56358 0 387400 -515.56415 -515.56415 2.45128 8.0504905 -6.9728772 6.2762266 -515.56415 0 387500 -515.56417 -515.56417 -4.5612126 -6.5827656 -11.432423 4.3315506 -515.56417 0 387600 -515.56417 -515.56417 0.1411907 0.12323382 0.13793098 0.16240732 -515.56417 0 387686 -515.56417 -515.56417 0.0086607041 0.064883346 -0.065781837 0.026880604 -515.56417 0 Loop time of 0.766997 on 1 procs for 390 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.562898358 -515.564173682 -515.564173682 Force two-norm initial, final = 0.568814 7.78298e-05 Force max component initial, final = 0.46452 5.19773e-05 Final line search alpha, max atom move = 1 5.19773e-05 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63117 | 0.63117 | 0.63117 | 0.0 | 82.29 Neigh | 0.062182 | 0.062182 | 0.062182 | 0.0 | 8.11 Comm | 0.020064 | 0.020064 | 0.020064 | 0.0 | 2.62 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.06 Other | | 0.053 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387686 -515.63788 -515.63788 -77.889645 273.66318 -80.464408 -426.86771 -515.63788 0 387700 -515.63835 -515.63835 35.777096 26.547779 11.348531 69.434978 -515.63835 0 387800 -515.63848 -515.63848 2.5327461 1.2054903 2.3968783 3.9958696 -515.63848 0 387900 -515.63848 -515.63848 -0.29109429 -0.8374681 0.52231666 -0.55813144 -515.63848 0 388000 -515.63849 -515.63849 0.038053759 0.10397926 -0.076530885 0.086712899 -515.63849 0 388100 -515.63849 -515.63849 0.0046066414 0.0039499318 0.0054423352 0.0044276572 -515.63849 0 388138 -515.63849 -515.63849 0.015554976 0.012268559 0.017243531 0.017152839 -515.63849 0 Loop time of 0.808503 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 = -515.637882466 -515.638485059 -515.638485059 Force two-norm initial, final = 0.417443 2.15709e-05 Force max component initial, final = 0.337261 1.36236e-05 Final line search alpha, max atom move = 1 1.36236e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70691 | 0.70691 | 0.70691 | 0.0 | 87.43 Neigh | 0.023372 | 0.023372 | 0.023372 | 0.0 | 2.89 Comm | 0.019232 | 0.019232 | 0.019232 | 0.0 | 2.38 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.06 Other | | 0.05831 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27929 ave 27929 max 27929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27929 Ave neighs/atom = 240.767 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 : 388138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388138 -515.67262 -515.67262 -48.853223 144.57384 -50.951935 -240.18158 -515.67262 0 388200 -515.67276 -515.67276 -10.105314 5.9027165 -20.81821 -15.400449 -515.67276 0 388300 -515.67277 -515.67277 -2.1077167 -6.9516016 -3.135192 3.7636435 -515.67277 0 388400 -515.67277 -515.67277 2.4559835 3.6730364 3.3431479 0.35176616 -515.67277 0 388500 -515.67277 -515.67277 0.12376593 0.24534723 -0.10333273 0.22928329 -515.67277 0 388600 -515.67277 -515.67277 0.024112066 0.050411929 -0.11424891 0.13617318 -515.67277 0 388700 -515.67277 -515.67277 0.003313244 -0.0041889902 -0.00013065371 0.014259376 -515.67277 0 388800 -515.67277 -515.67277 7.8494098e-05 0.00018233579 -5.5604365e-05 0.00010875087 -515.67277 0 388900 -515.67277 -515.67277 -8.6929742e-07 -1.0949589e-06 -8.2682083e-07 -6.8611247e-07 -515.67277 0 388914 -515.67277 -515.67277 -3.6020054e-07 -3.8358956e-07 -3.369082e-07 -3.6010385e-07 -515.67277 0 Loop time of 1.37191 on 1 procs for 776 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.672615832 -515.672770727 -515.672770727 Force two-norm initial, final = 0.229716 4.9896e-10 Force max component initial, final = 0.189749 3.03005e-10 Final line search alpha, max atom move = 1 3.03005e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1965 | 1.1965 | 1.1965 | 0.0 | 87.21 Neigh | 0.043557 | 0.043557 | 0.043557 | 0.0 | 3.17 Comm | 0.032859 | 0.032859 | 0.032859 | 0.0 | 2.40 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.00092554 | 0.00092554 | 0.00092554 | 0.0 | 0.07 Other | | 0.0979 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27943 ave 27943 max 27943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27943 Ave neighs/atom = 240.888 Neighbor list builds = 62 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 388914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388914 -515.66362 -515.66362 -22.052996 -10.082077 -17.330154 -38.746757 -515.66362 0 389000 -515.66364 -515.66364 -0.43580883 0.10692931 -0.80194648 -0.61240934 -515.66364 0 389100 -515.66364 -515.66364 -0.43852334 -0.1569583 -0.57458657 -0.58402516 -515.66364 0 389200 -515.66364 -515.66364 -0.1325934 -0.14190563 -0.067961688 -0.18791287 -515.66364 0 389300 -515.66364 -515.66364 -0.020640149 0.16987718 -0.17622209 -0.055575538 -515.66364 0 389311 -515.66364 -515.66364 0.0078918271 0.010024843 0.0098123807 0.0038382573 -515.66364 0 Loop time of 0.694844 on 1 procs for 397 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.663617349 -515.663637987 -515.663637987 Force two-norm initial, final = 0.0417971 2.04884e-05 Force max component initial, final = 0.0306095 7.91942e-06 Final line search alpha, max atom move = 1 7.91942e-06 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62197 | 0.62197 | 0.62197 | 0.0 | 89.51 Neigh | 0.0043306 | 0.0043306 | 0.0043306 | 0.0 | 0.62 Comm | 0.016205 | 0.016205 | 0.016205 | 0.0 | 2.33 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.06 Other | | 0.0518 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27932 ave 27932 max 27932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27932 Ave neighs/atom = 240.793 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389311 -515.61136 -515.61136 4.9005199 -166.89902 18.2028 163.39778 -515.61136 0 389400 -515.61159 -515.61159 -0.16805988 -5.2521726 4.1356024 0.61239063 -515.61159 0 389500 -515.61159 -515.61159 0.003130931 0.018698159 0.0072908072 -0.016596173 -515.61159 0 389515 -515.61159 -515.61159 -0.0019931347 0.013001181 0.041086679 -0.060067264 -515.61159 0 Loop time of 0.367851 on 1 procs for 204 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.611362517 -515.611586808 -515.611586808 Force two-norm initial, final = 0.199437 6.44386e-05 Force max component initial, final = 0.131847 4.74493e-05 Final line search alpha, max atom move = 1 4.74493e-05 Iterations, force evaluations = 204 408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31848 | 0.31848 | 0.31848 | 0.0 | 86.58 Neigh | 0.013809 | 0.013809 | 0.013809 | 0.0 | 3.75 Comm | 0.0090489 | 0.0090489 | 0.0090489 | 0.0 | 2.46 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.01 Modify | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.06 Other | | 0.02623 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27912 ave 27912 max 27912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27912 Ave neighs/atom = 240.621 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 : 389515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389515 -515.5202 -515.5202 34.192285 -302.38343 52.867811 352.09247 -515.5202 0 389600 -515.52091 -515.52091 0.69785992 1.4282475 1.5474556 -0.88212335 -515.52091 0 389700 -515.52092 -515.52092 1.2646721 1.0002845 0.71286875 2.0808632 -515.52092 0 389800 -515.52092 -515.52092 0.85433037 0.84274791 0.43656987 1.2836733 -515.52092 0 389900 -515.52092 -515.52092 0.064608358 -0.12966855 0.40116995 -0.077676327 -515.52092 0 390000 -515.52092 -515.52092 0.010690224 0.011000255 0.023558044 -0.0024876264 -515.52092 0 390100 -515.52092 -515.52092 0.00018203388 9.4897194e-05 0.00076467232 -0.00031346788 -515.52092 0 390200 -515.52092 -515.52092 1.606677e-05 -6.0222277e-06 3.0032072e-05 2.4190466e-05 -515.52092 0 390300 -515.52092 -515.52092 -3.7159735e-08 2.3592043e-07 -3.9289591e-07 4.549627e-08 -515.52092 0 390347 -515.52092 -515.52092 -7.9840104e-09 -7.3511365e-09 -6.3586256e-09 -1.0242269e-08 -515.52092 0 Loop time of 1.45963 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 = -515.520199048 -515.520918192 -515.520918192 Force two-norm initial, final = 0.389899 1.43536e-11 Force max component initial, final = 0.278151 8.09055e-12 Final line search alpha, max atom move = 1 8.09055e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2896 | 1.2896 | 1.2896 | 0.0 | 88.35 Neigh | 0.026334 | 0.026334 | 0.026334 | 0.0 | 1.80 Comm | 0.034614 | 0.034614 | 0.034614 | 0.0 | 2.37 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.0010066 | 0.0010066 | 0.0010066 | 0.0 | 0.07 Other | | 0.1078 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 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 : 390347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390347 -515.39783 -515.39783 69.847786 -394.29209 85.110661 518.72479 -515.39783 0 390400 -515.3992 -515.3992 -6.4657576 -43.316609 7.8141445 16.105191 -515.3992 0 390500 -515.39923 -515.39923 0.77664222 0.80307504 0.67110232 0.85574929 -515.39923 0 390600 -515.39923 -515.39923 0.0032200532 -0.086637573 0.035115726 0.061182007 -515.39923 0 390700 -515.39923 -515.39923 -0.0013417787 -0.023662654 0.0070593919 0.012577926 -515.39923 0 390800 -515.39923 -515.39923 -2.0483289e-05 -3.753107e-05 -5.2899289e-05 2.8980491e-05 -515.39923 0 390888 -515.39923 -515.39923 8.4420925e-09 1.1456229e-09 1.9404138e-08 4.7765168e-09 -515.39923 0 Loop time of 0.94307 on 1 procs for 541 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.397827259 -515.399233039 -515.399233039 Force two-norm initial, final = 0.546507 2.31751e-11 Force max component initial, final = 0.409813 1.53303e-11 Final line search alpha, max atom move = 1 1.53303e-11 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81416 | 0.81416 | 0.81416 | 0.0 | 86.33 Neigh | 0.037909 | 0.037909 | 0.037909 | 0.0 | 4.02 Comm | 0.023355 | 0.023355 | 0.023355 | 0.0 | 2.48 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.07 Other | | 0.06685 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27934 ave 27934 max 27934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27934 Ave neighs/atom = 240.81 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 : 390888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390888 -515.25448 -515.25448 114.99423 -426.79472 113.35148 658.42593 -515.25448 0 390900 -515.25622 -515.25622 58.188182 54.212044 58.381285 61.971217 -515.25622 0 391000 -515.25664 -515.25664 0.22155552 0.86694865 -1.3704309 1.1681488 -515.25664 0 391100 -515.25665 -515.25665 0.046057357 0.45145865 -0.25423788 -0.059048693 -515.25665 0 391200 -515.25665 -515.25665 0.00055379729 0.013179939 -0.088259272 0.076740725 -515.25665 0 391300 -515.25665 -515.25665 0.33431344 0.47258709 0.089683418 0.4406698 -515.25665 0 391359 -515.25665 -515.25665 -0.0003265469 -0.0078956238 -0.0013929817 0.0083089648 -515.25665 0 Loop time of 0.843739 on 1 procs for 471 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.254482657 -515.256645153 -515.256645153 Force two-norm initial, final = 0.65945 9.16902e-06 Force max component initial, final = 0.520235 6.56423e-06 Final line search alpha, max atom move = 1 6.56423e-06 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71866 | 0.71866 | 0.71866 | 0.0 | 85.18 Neigh | 0.043366 | 0.043366 | 0.043366 | 0.0 | 5.14 Comm | 0.021075 | 0.021075 | 0.021075 | 0.0 | 2.50 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 0.07 Other | | 0.05995 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27934 ave 27934 max 27934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27934 Ave neighs/atom = 240.81 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 : 391359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391359 -515.10184 -515.10184 166.47697 -399.66384 130.90572 768.18902 -515.10184 0 391400 -515.10452 -515.10452 -36.518051 -48.723202 -30.309415 -30.521537 -515.10452 0 391500 -515.1047 -515.1047 0.4616146 0.97570548 -0.5468309 0.95596923 -515.1047 0 391600 -515.1047 -515.1047 -2.1118674 -2.8644453 -0.8780079 -2.593149 -515.1047 0 391700 -515.1047 -515.1047 0.00057324342 0.0044921828 -0.0064737857 0.0037013332 -515.1047 0 391800 -515.1047 -515.1047 4.1172308e-06 4.5772727e-06 3.4416417e-06 4.332778e-06 -515.1047 0 391886 -515.1047 -515.1047 7.5252811e-08 -2.9829366e-08 -7.5173786e-08 3.3076158e-07 -515.1047 0 Loop time of 0.965404 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 = -515.101840852 -515.10469803 -515.10469803 Force two-norm initial, final = 0.729086 2.71703e-10 Force max component initial, final = 0.607057 2.61353e-10 Final line search alpha, max atom move = 1 2.61353e-10 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8211 | 0.8211 | 0.8211 | 0.0 | 85.05 Neigh | 0.050757 | 0.050757 | 0.050757 | 0.0 | 5.26 Comm | 0.024471 | 0.024471 | 0.024471 | 0.0 | 2.53 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.06 Other | | 0.06833 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27948 ave 27948 max 27948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27948 Ave neighs/atom = 240.931 Neighbor list builds = 69 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 391886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391886 -514.95173 -514.95173 217.25892 -323.1269 135.03335 839.87032 -514.95173 0 391900 -514.95454 -514.95454 19.182667 59.454024 -38.200884 36.294862 -514.95454 0 392000 -514.95506 -514.95506 -12.672952 -6.3085513 -25.505174 -6.2051298 -514.95506 0 392100 -514.95507 -514.95507 0.76717057 0.26408422 -7.6800861 9.7175136 -514.95507 0 392200 -514.95507 -514.95507 1.4066534 3.5782396 -0.054390053 0.69611052 -514.95507 0 392300 -514.95507 -514.95507 0.63483305 0.56123025 0.67310417 0.67016474 -514.95507 0 392400 -514.95507 -514.95507 -3.3218225e-05 0.00045744922 -0.0006489613 9.1857404e-05 -514.95507 0 392500 -514.95507 -514.95507 2.2521129e-05 0.00073938364 -0.00061979496 -5.2025295e-05 -514.95507 0 392600 -514.95507 -514.95507 -3.8954085e-06 2.5264099e-05 4.0977848e-06 -4.1048109e-05 -514.95507 0 392631 -514.95507 -514.95507 1.3102318e-06 1.8660529e-06 1.190059e-06 8.7458341e-07 -514.95507 0 Loop time of 1.33992 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 = -514.951733835 -514.955073654 -514.955073654 Force two-norm initial, final = 0.757725 2.0256e-09 Force max component initial, final = 0.663852 1.47562e-09 Final line search alpha, max atom move = 1 1.47562e-09 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.155 | 1.155 | 1.155 | 0.0 | 86.20 Neigh | 0.054288 | 0.054288 | 0.054288 | 0.0 | 4.05 Comm | 0.033232 | 0.033232 | 0.033232 | 0.0 | 2.48 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.0009017 | 0.0009017 | 0.0009017 | 0.0 | 0.07 Other | | 0.09631 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27948 ave 27948 max 27948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27948 Ave neighs/atom = 240.931 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 392631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392631 -514.81477 -514.81477 255.32702 -218.59532 126.98017 857.59621 -514.81477 0 392700 -514.81815 -514.81815 -95.414629 -69.097074 -141.15502 -75.991794 -514.81815 0 392800 -514.81821 -514.81821 -0.99150222 -0.44060081 -1.7039811 -0.82992479 -514.81821 0 392900 -514.81821 -514.81821 -0.090821156 -2.6306983 0.5972485 1.7609864 -514.81821 0 393000 -514.81821 -514.81821 0.6450527 -0.40969213 2.1067519 0.23809833 -514.81821 0 393100 -514.81821 -514.81821 0.19609166 -0.060661839 0.29403296 0.35490387 -514.81821 0 393200 -514.81821 -514.81821 -0.00041601787 0.01447208 -0.0043624795 -0.011357654 -514.81821 0 393300 -514.81821 -514.81821 -0.0011601795 -0.0003993245 -0.0014560305 -0.0016251837 -514.81821 0 393400 -514.81821 -514.81821 2.1890948e-07 -1.9289909e-06 5.312742e-08 2.5325919e-06 -514.81821 0 393482 -514.81821 -514.81821 -3.1103265e-09 -1.6048805e-08 -6.2165093e-09 1.2934335e-08 -514.81821 0 Loop time of 1.43621 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 = -514.814770718 -514.818213787 -514.818213787 Force two-norm initial, final = 0.743945 2.17775e-11 Force max component initial, final = 0.678061 1.26946e-11 Final line search alpha, max atom move = 1 1.26946e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2511 | 1.2511 | 1.2511 | 0.0 | 87.11 Neigh | 0.04692 | 0.04692 | 0.04692 | 0.0 | 3.27 Comm | 0.035013 | 0.035013 | 0.035013 | 0.0 | 2.44 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00093913 | 0.00093913 | 0.00093913 | 0.0 | 0.07 Other | | 0.102 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27917 ave 27917 max 27917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27917 Ave neighs/atom = 240.664 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 : 393482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393482 -514.69908 -514.69908 270.94237 -110.59109 109.75947 813.65873 -514.69908 0 393500 -514.70164 -514.70164 -166.23437 -69.782753 -254.83255 -174.0878 -514.70164 0 393600 -514.70215 -514.70215 47.49575 45.878878 76.434839 20.173534 -514.70215 0 393700 -514.70216 -514.70216 3.4825379 -2.3633826 13.341573 -0.5305766 -514.70216 0 393800 -514.70216 -514.70216 1.0226783 1.557216 3.1116377 -1.6008187 -514.70216 0 393900 -514.70216 -514.70216 0.16370904 -0.52934411 0.61843131 0.40203991 -514.70216 0 394000 -514.70216 -514.70216 0.027212772 -0.081988946 0.041045085 0.12258218 -514.70216 0 394100 -514.70216 -514.70216 0.0021197517 0.0018027759 0.0031813608 0.0013751186 -514.70216 0 394200 -514.70216 -514.70216 1.7316142e-07 -2.4156039e-05 2.551879e-05 -8.4326722e-07 -514.70216 0 394300 -514.70216 -514.70216 -1.6202721e-07 -7.5672911e-08 -3.4266538e-07 -6.7743327e-08 -514.70216 0 394358 -514.70216 -514.70216 8.6739033e-09 2.7339161e-09 1.0743342e-08 1.2544451e-08 -514.70216 0 Loop time of 1.56548 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 = -514.699078832 -514.702162074 -514.702162074 Force two-norm initial, final = 0.687973 1.47217e-11 Force max component initial, final = 0.643546 9.9216e-12 Final line search alpha, max atom move = 1 9.9216e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3534 | 1.3534 | 1.3534 | 0.0 | 86.45 Neigh | 0.058946 | 0.058946 | 0.058946 | 0.0 | 3.77 Comm | 0.038566 | 0.038566 | 0.038566 | 0.0 | 2.46 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.0010533 | 0.0010533 | 0.0010533 | 0.0 | 0.07 Other | | 0.1133 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27899 ave 27899 max 27899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27899 Ave neighs/atom = 240.509 Neighbor list builds = 77 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 : 394358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394358 -514.60979 -514.60979 254.67316 -29.55565 85.379534 708.1956 -514.60979 0 394400 -514.61191 -514.61191 -63.350286 -67.509754 -71.917313 -50.62379 -514.61191 0 394500 -514.61209 -514.61209 3.9950576 5.5406676 5.8208378 0.6236675 -514.61209 0 394600 -514.6121 -514.6121 0.65027951 4.8671806 0.54502515 -3.4613672 -514.6121 0 394700 -514.6121 -514.6121 -0.49221171 -0.53684917 0.085938399 -1.0257244 -514.6121 0 394737 -514.6121 -514.6121 0.0050026314 0.026549793 -0.020198652 0.0086567534 -514.6121 0 Loop time of 0.713085 on 1 procs for 379 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.609789003 -514.612096622 -514.612096622 Force two-norm initial, final = 0.590795 5.39173e-05 Force max component initial, final = 0.560342 2.1014e-05 Final line search alpha, max atom move = 1 2.1014e-05 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58896 | 0.58896 | 0.58896 | 0.0 | 82.59 Neigh | 0.055504 | 0.055504 | 0.055504 | 0.0 | 7.78 Comm | 0.018782 | 0.018782 | 0.018782 | 0.0 | 2.63 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.0004375 | 0.0004375 | 0.0004375 | 0.0 | 0.06 Other | | 0.04924 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27891 ave 27891 max 27891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27891 Ave neighs/atom = 240.44 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 : 394737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394737 -514.54934 -514.54934 204.44819 7.9707589 57.101969 548.27183 -514.54934 0 394800 -514.55061 -514.55061 -5.8235194 -27.353047 17.555137 -7.6726479 -514.55061 0 394900 -514.55067 -514.55067 -0.040169107 -0.84381646 -0.45309965 1.1764088 -514.55067 0 395000 -514.55067 -514.55067 0.16134619 0.32786644 0.21308291 -0.056910765 -514.55067 0 395100 -514.55067 -514.55067 0.0022965711 0.0031687783 0.0065392928 -0.0028183579 -514.55067 0 395200 -514.55067 -514.55067 -6.497096e-05 -0.00072780783 -2.1432614e-05 0.00055432756 -514.55067 0 395241 -514.55067 -514.55067 6.2735407e-06 5.8778521e-05 -1.6885041e-05 -2.3072857e-05 -514.55067 0 Loop time of 0.890764 on 1 procs for 504 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.549344564 -514.550671771 -514.550671771 Force two-norm initial, final = 0.453771 1.131e-07 Force max component initial, final = 0.43396 4.65356e-08 Final line search alpha, max atom move = 1 4.65356e-08 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76304 | 0.76304 | 0.76304 | 0.0 | 85.66 Neigh | 0.04078 | 0.04078 | 0.04078 | 0.0 | 4.58 Comm | 0.022302 | 0.022302 | 0.022302 | 0.0 | 2.50 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.07 Other | | 0.06389 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27887 ave 27887 max 27887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27887 Ave neighs/atom = 240.405 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 : 395241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395241 -514.51832 -514.51832 132.73096 17.129703 29.735674 351.3275 -514.51832 0 395300 -514.51878 -514.51878 -1.6715924 5.4393488 0.56515597 -11.019282 -514.51878 0 395400 -514.5188 -514.5188 -0.57754883 -0.85949763 -2.3071216 1.4339728 -514.5188 0 395500 -514.5188 -514.5188 0.053140913 -0.79001067 -0.10060646 1.0500399 -514.5188 0 395600 -514.5188 -514.5188 0.034389315 0.030011639 -0.14884046 0.22199676 -514.5188 0 395700 -514.5188 -514.5188 0.012466593 0.01756577 0.0032050472 0.016628962 -514.5188 0 395800 -514.5188 -514.5188 1.1123972e-05 0.0018763434 -0.00018143474 -0.0016615368 -514.5188 0 395900 -514.5188 -514.5188 -1.247594e-06 3.6292862e-06 -3.8918724e-06 -3.4801958e-06 -514.5188 0 395990 -514.5188 -514.5188 1.3830469e-07 4.6248458e-08 2.9656166e-07 7.2103946e-08 -514.5188 0 Loop time of 1.28479 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 = -514.51831685 -514.518799326 -514.518799326 Force two-norm initial, final = 0.287952 4.74766e-10 Force max component initial, final = 0.278157 2.34844e-10 Final line search alpha, max atom move = 1 2.34844e-10 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1311 | 1.1311 | 1.1311 | 0.0 | 88.04 Neigh | 0.028029 | 0.028029 | 0.028029 | 0.0 | 2.18 Comm | 0.030865 | 0.030865 | 0.030865 | 0.0 | 2.40 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.01 Modify | 0.00087547 | 0.00087547 | 0.00087547 | 0.0 | 0.07 Other | | 0.09376 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27903 ave 27903 max 27903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27903 Ave neighs/atom = 240.543 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 : 395990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395990 -514.51645 -514.51645 53.614164 18.249399 5.877832 136.71526 -514.51645 0 396000 -514.51648 -514.51648 8.2337939 10.76485 4.2154348 9.7210966 -514.51648 0 396100 -514.5165 -514.5165 -3.5922685 -5.3725164 -0.75806229 -4.6462268 -514.5165 0 396200 -514.5165 -514.5165 -2.1766707 0.26508459 -3.6970622 -3.0980346 -514.5165 0 396300 -514.5165 -514.5165 -0.56834357 -0.9408953 -0.27356479 -0.49057061 -514.5165 0 396400 -514.5165 -514.5165 0.24205139 -0.071508321 -0.034883678 0.83254616 -514.5165 0 396500 -514.5165 -514.5165 0.07593875 0.14885129 -0.0061534717 0.08511843 -514.5165 0 396600 -514.5165 -514.5165 0.04118857 0.023169593 0.058330771 0.042065344 -514.5165 0 396700 -514.5165 -514.5165 0.00032720657 0.00082507449 6.3366169e-05 9.3179062e-05 -514.5165 0 396760 -514.5165 -514.5165 -0.0018521229 -0.0015728232 -0.0018691401 -0.0021144056 -514.5165 0 Loop time of 1.2894 on 1 procs for 770 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.51645088 -514.516504645 -514.516504645 Force two-norm initial, final = 0.11117 3.00747e-06 Force max component initial, final = 0.108262 1.67434e-06 Final line search alpha, max atom move = 1 1.67434e-06 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.154 | 1.154 | 1.154 | 0.0 | 89.50 Neigh | 0.0084 | 0.0084 | 0.0084 | 0.0 | 0.65 Comm | 0.030259 | 0.030259 | 0.030259 | 0.0 | 2.35 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.02 Modify | 0.00091362 | 0.00091362 | 0.00091362 | 0.0 | 0.07 Other | | 0.09562 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27897 ave 27897 max 27897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27897 Ave neighs/atom = 240.491 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 : 396760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396760 -514.54321 -514.54321 -30.959167 10.436289 -17.396447 -85.917343 -514.54321 0 396800 -514.54337 -514.54337 8.555347 12.601061 -3.5287733 16.593753 -514.54337 0 396900 -514.54337 -514.54337 0.073439629 1.6744224 -4.3554314 2.9013278 -514.54337 0 397000 -514.54337 -514.54337 -1.0192718 -1.1518136 0.095893029 -2.0018947 -514.54337 0 397100 -514.54337 -514.54337 -0.060676661 0.46035676 -0.37215139 -0.27023535 -514.54337 0 397200 -514.54337 -514.54337 -0.046093698 0.08795095 0.13393645 -0.36016849 -514.54337 0 397300 -514.54337 -514.54337 -0.0091683581 -0.0094492324 -0.010773433 -0.0072824088 -514.54337 0 397400 -514.54337 -514.54337 -5.9119536e-06 -1.0630111e-06 1.4587875e-05 -3.1260725e-05 -514.54337 0 397500 -514.54337 -514.54337 5.6480321e-09 -2.5201564e-07 2.2752592e-07 4.143382e-08 -514.54337 0 397600 -514.54337 -514.54337 -5.4247743e-09 -5.613688e-08 1.5134118e-08 2.4728439e-08 -514.54337 0 397624 -514.54337 -514.54337 1.6414999e-08 1.4122037e-08 2.26797e-08 1.244326e-08 -514.54337 0 Loop time of 1.45438 on 1 procs for 864 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.543212455 -514.543374806 -514.543374806 Force two-norm initial, final = 0.0890654 2.37257e-11 Force max component initial, final = 0.0680398 1.79593e-11 Final line search alpha, max atom move = 1 1.79593e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2941 | 1.2941 | 1.2941 | 0.0 | 88.98 Neigh | 0.017073 | 0.017073 | 0.017073 | 0.0 | 1.17 Comm | 0.034369 | 0.034369 | 0.034369 | 0.0 | 2.36 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.02 Modify | 0.0010092 | 0.0010092 | 0.0010092 | 0.0 | 0.07 Other | | 0.1076 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27901 ave 27901 max 27901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27901 Ave neighs/atom = 240.526 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 : 397624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397624 -514.59799 -514.59799 -118.90716 -4.1928512 -43.115927 -309.41272 -514.59799 0 397700 -514.59876 -514.59876 -57.662339 -56.410678 -39.306686 -77.269654 -514.59876 0 397800 -514.59878 -514.59878 9.2648406 13.748672 21.646724 -7.6008747 -514.59878 0 397900 -514.59878 -514.59878 -0.54944368 -1.0713704 -0.2100613 -0.36689933 -514.59878 0 398000 -514.59878 -514.59878 0.016216979 0.011870872 0.011663284 0.02511678 -514.59878 0 398100 -514.59878 -514.59878 4.3732857e-05 -9.8151595e-05 0.00013398877 9.5361392e-05 -514.59878 0 398200 -514.59878 -514.59878 -1.6189333e-07 2.6403748e-06 -4.278591e-06 1.1525361e-06 -514.59878 0 398300 -514.59878 -514.59878 8.2186143e-09 6.7479642e-09 7.6031526e-09 1.0304726e-08 -514.59878 0 398319 -514.59878 -514.59878 6.7865766e-09 2.0164128e-09 7.3312101e-09 1.1012107e-08 -514.59878 0 Loop time of 1.18253 on 1 procs for 695 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.597991644 -514.598780416 -514.598780416 Force two-norm initial, final = 0.270993 1.56664e-11 Force max component initial, final = 0.245013 8.71991e-12 Final line search alpha, max atom move = 1 8.71991e-12 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0188 | 1.0188 | 1.0188 | 0.0 | 86.15 Neigh | 0.04978 | 0.04978 | 0.04978 | 0.0 | 4.21 Comm | 0.029362 | 0.029362 | 0.029362 | 0.0 | 2.48 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.07 Other | | 0.08366 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27913 ave 27913 max 27913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27913 Ave neighs/atom = 240.629 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 : 398319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398319 -514.68005 -514.68005 -195.2294 0.81762826 -69.689932 -516.81591 -514.68005 0 398400 -514.68174 -514.68174 -0.16259153 81.294212 -43.155849 -38.626138 -514.68174 0 398500 -514.68179 -514.68179 -0.5622936 -1.3679304 -0.64435422 0.32540377 -514.68179 0 398600 -514.68179 -514.68179 -0.39404272 -0.044502433 -1.2732188 0.13559308 -514.68179 0 398700 -514.68179 -514.68179 -0.00098375857 0.02986263 0.045827314 -0.078641219 -514.68179 0 398783 -514.68179 -514.68179 -9.0586718e-07 -1.6732493e-06 -7.2947851e-07 -3.1487374e-07 -514.68179 0 Loop time of 0.845326 on 1 procs for 464 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.680045987 -514.681793679 -514.681793679 Force two-norm initial, final = 0.443083 2.18678e-08 Force max component initial, final = 0.409169 4.84493e-09 Final line search alpha, max atom move = 1 4.84493e-09 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69287 | 0.69287 | 0.69287 | 0.0 | 81.96 Neigh | 0.071735 | 0.071735 | 0.071735 | 0.0 | 8.49 Comm | 0.022338 | 0.022338 | 0.022338 | 0.0 | 2.64 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.06 Other | | 0.05773 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27922 ave 27922 max 27922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27922 Ave neighs/atom = 240.707 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 : 398783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398783 -514.78775 -514.78775 -244.17461 48.140366 -93.727966 -686.93624 -514.78775 0 398800 -514.78999 -514.78999 -61.115189 -14.938712 -129.12652 -39.28033 -514.78999 0 398900 -514.79045 -514.79045 2.6187487 -10.152162 8.4189995 9.5894087 -514.79045 0 399000 -514.79046 -514.79046 1.412521 0.43953716 5.1347067 -1.3366809 -514.79046 0 399100 -514.79047 -514.79047 0.84973392 2.5049438 1.1439708 -1.0997129 -514.79047 0 399200 -514.79047 -514.79047 -0.091222948 -0.097963518 -0.077888843 -0.097816483 -514.79047 0 399300 -514.79047 -514.79047 -0.0031575002 -0.0040216634 -0.0026007061 -0.0028501309 -514.79047 0 399400 -514.79047 -514.79047 3.7466761e-06 -0.0001226781 -4.8298402e-05 0.00018221653 -514.79047 0 399500 -514.79047 -514.79047 2.8731823e-08 1.0307379e-06 -9.5884729e-07 1.4304852e-08 -514.79047 0 399600 -514.79047 -514.79047 3.8837755e-08 3.9800096e-08 3.8682699e-08 3.8030471e-08 -514.79047 0 399608 -514.79047 -514.79047 -2.7201255e-08 -2.4138671e-08 -1.9830986e-08 -3.7634108e-08 -514.79047 0 Loop time of 1.46311 on 1 procs for 825 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.787751205 -514.790465436 -514.790465436 Force two-norm initial, final = 0.58552 4.49039e-11 Force max component initial, final = 0.543698 2.97867e-11 Final line search alpha, max atom move = 1 2.97867e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2612 | 1.2612 | 1.2612 | 0.0 | 86.20 Neigh | 0.05851 | 0.05851 | 0.05851 | 0.0 | 4.00 Comm | 0.0363 | 0.0363 | 0.0363 | 0.0 | 2.48 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.0010021 | 0.0010021 | 0.0010021 | 0.0 | 0.07 Other | | 0.1059 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27943 ave 27943 max 27943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27943 Ave neighs/atom = 240.888 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 : 399608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399608 -514.91744 -514.91744 -263.58521 127.07469 -112.23432 -805.59602 -514.91744 0 399700 -514.92083 -514.92083 3.7445367 6.7429925 3.8148448 0.67577274 -514.92083 0 399800 -514.92083 -514.92083 0.38025263 0.039136708 -0.5299251 1.6315463 -514.92083 0 399900 -514.92083 -514.92083 0.59164671 0.30679734 1.1143929 0.35374985 -514.92083 0 400000 -514.92083 -514.92083 -0.0045196716 -0.087248945 -0.048443788 0.12213372 -514.92083 0 400100 -514.92083 -514.92083 0.039606566 0.083574238 0.10687441 -0.071628953 -514.92083 0 400158 -514.92083 -514.92083 0.0036014436 0.0014625739 0.016098509 -0.0067567516 -514.92083 0 Loop time of 0.96884 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 = -514.917443661 -514.920832219 -514.920832219 Force two-norm initial, final = 0.689899 1.39216e-05 Force max component initial, final = 0.637395 1.27331e-05 Final line search alpha, max atom move = 1 1.27331e-05 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8299 | 0.8299 | 0.8299 | 0.0 | 85.66 Neigh | 0.043819 | 0.043819 | 0.043819 | 0.0 | 4.52 Comm | 0.024328 | 0.024328 | 0.024328 | 0.0 | 2.51 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.07 Other | | 0.06995 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27943 ave 27943 max 27943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27943 Ave neighs/atom = 240.888 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 : 400158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400158 -515.0626 -515.0626 -256.48352 218.39845 -123.82636 -864.02265 -515.0626 0 400200 -515.06591 -515.06591 -54.198891 -89.790217 100.2538 -173.06026 -515.06591 0 400300 -515.06619 -515.06619 16.376173 17.542999 3.5655557 28.019963 -515.06619 0 400400 -515.06619 -515.06619 -2.526879 -0.58014357 -8.4191268 1.4186333 -515.06619 0 400500 -515.0662 -515.0662 -0.11036513 -1.0790222 -0.36239038 1.1103172 -515.0662 0 400600 -515.0662 -515.0662 0.15548102 0.18508179 0.19204797 0.0893133 -515.0662 0 400700 -515.0662 -515.0662 0.0020775365 0.068568668 0.0056064507 -0.067942509 -515.0662 0 400737 -515.0662 -515.0662 0.001808734 0.0017943094 0.00097105971 0.002660833 -515.0662 0 Loop time of 1.06327 on 1 procs for 579 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.062599068 -515.066197128 -515.066197128 Force two-norm initial, final = 0.750678 4.94619e-06 Force max component initial, final = 0.683381 2.10468e-06 Final line search alpha, max atom move = 1 2.10468e-06 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87985 | 0.87985 | 0.87985 | 0.0 | 82.75 Neigh | 0.08038 | 0.08038 | 0.08038 | 0.0 | 7.56 Comm | 0.0278 | 0.0278 | 0.0278 | 0.0 | 2.61 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.06 Other | | 0.07441 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27955 ave 27955 max 27955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27955 Ave neighs/atom = 240.991 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 : 400737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400737 -515.21394 -515.21394 -229.90062 301.4732 -126.99337 -864.18169 -515.21394 0 400800 -515.21718 -515.21718 35.847108 10.437625 35.47595 61.627748 -515.21718 0 400900 -515.21729 -515.21729 -0.54604771 -0.3919014 -0.93986733 -0.3063744 -515.21729 0 401000 -515.21729 -515.21729 0.0010679719 0.013338303 0.04647788 -0.056612267 -515.21729 0 401100 -515.21729 -515.21729 -0.0072394478 -0.0077781516 -0.0066722381 -0.0072679536 -515.21729 0 401200 -515.21729 -515.21729 2.6655717e-05 1.9526913e-05 1.8831349e-05 4.1608887e-05 -515.21729 0 401300 -515.21729 -515.21729 3.0593981e-08 5.3906023e-08 6.1012577e-08 -2.3136656e-08 -515.21729 0 401400 -515.21729 -515.21729 3.2774171e-08 -4.9708663e-09 7.1279638e-08 3.201374e-08 -515.21729 0 401429 -515.21729 -515.21729 7.1623975e-09 4.2782755e-09 3.4703188e-09 1.3738598e-08 -515.21729 0 Loop time of 1.23039 on 1 procs for 692 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.213941664 -515.217287263 -515.217287263 Force two-norm initial, final = 0.767345 1.2259e-11 Force max component initial, final = 0.683283 1.08639e-11 Final line search alpha, max atom move = 1 1.08639e-11 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0505 | 1.0505 | 1.0505 | 0.0 | 85.38 Neigh | 0.058506 | 0.058506 | 0.058506 | 0.0 | 4.76 Comm | 0.031132 | 0.031132 | 0.031132 | 0.0 | 2.53 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.06 Other | | 0.08929 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27943 ave 27943 max 27943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27943 Ave neighs/atom = 240.888 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 : 401429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401429 -515.36034 -515.36034 -191.84347 355.20243 -119.79505 -810.93779 -515.36034 0 401500 -515.36297 -515.36297 -22.550461 31.554727 -84.340991 -14.865117 -515.36297 0 401600 -515.36308 -515.36308 0.83690479 4.5621317 -2.3851807 0.33376333 -515.36308 0 401700 -515.36308 -515.36308 0.40587119 0.24061348 2.1037103 -1.1267102 -515.36308 0 401800 -515.36308 -515.36308 -0.0011409309 -0.03692018 -0.0079737496 0.041471137 -515.36308 0 401900 -515.36308 -515.36308 -1.1116311e-05 -1.124408e-05 -8.9213829e-06 -1.3183469e-05 -515.36308 0 401964 -515.36308 -515.36308 3.5700628e-09 5.3792956e-09 -3.2191429e-09 8.5500357e-09 -515.36308 0 Loop time of 0.958009 on 1 procs for 535 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.360338641 -515.363077633 -515.363077633 Force two-norm initial, final = 0.738184 2.21529e-11 Force max component initial, final = 0.641005 6.75927e-12 Final line search alpha, max atom move = 1 6.75927e-12 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80424 | 0.80424 | 0.80424 | 0.0 | 83.95 Neigh | 0.060258 | 0.060258 | 0.060258 | 0.0 | 6.29 Comm | 0.025006 | 0.025006 | 0.025006 | 0.0 | 2.61 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 0.06 Other | | 0.06779 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27941 ave 27941 max 27941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27941 Ave neighs/atom = 240.871 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 401964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401964 -515.49 -515.49 -149.22482 362.10562 -102.36321 -707.41688 -515.49 0 402000 -515.49183 -515.49183 3.9435962 9.5483237 9.9770808 -7.6946159 -515.49183 0 402100 -515.49194 -515.49194 -3.3174484 -5.1006145 -0.57373592 -4.2779948 -515.49194 0 402200 -515.49194 -515.49194 -0.020077858 0.067220403 -0.15104661 0.023592633 -515.49194 0 402300 -515.49194 -515.49194 0.087897617 0.34654699 0.082134803 -0.16498894 -515.49194 0 402400 -515.49194 -515.49194 -0.00010033754 -0.00032214405 -0.00046174992 0.00048288136 -515.49194 0 402420 -515.49194 -515.49194 0.0012632302 0.00078335206 0.001972716 0.0010336225 -515.49194 0 Loop time of 0.78335 on 1 procs for 456 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.490002729 -515.491937388 -515.491937388 Force two-norm initial, final = 0.658789 1.90762e-06 Force max component initial, final = 0.559054 1.55885e-06 Final line search alpha, max atom move = 1 1.55885e-06 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67902 | 0.67902 | 0.67902 | 0.0 | 86.68 Neigh | 0.027275 | 0.027275 | 0.027275 | 0.0 | 3.48 Comm | 0.019532 | 0.019532 | 0.019532 | 0.0 | 2.49 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.07 Other | | 0.05687 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27933 ave 27933 max 27933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27933 Ave neighs/atom = 240.802 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 : 402420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402420 -515.59192 -515.59192 -111.17275 309.11242 -79.85235 -562.77832 -515.59192 0 402500 -515.59301 -515.59301 -20.04291 -12.832822 -4.6741102 -42.621798 -515.59301 0 402600 -515.59305 -515.59305 -0.75106327 -0.53649209 -1.0567164 -0.65998136 -515.59305 0 402700 -515.59305 -515.59305 0.24314952 0.36635929 0.24478506 0.11830421 -515.59305 0 402800 -515.59305 -515.59305 -0.031843647 -0.0280407 -0.032668851 -0.034821389 -515.59305 0 402874 -515.59305 -515.59305 -0.00013662784 -0.0012941963 0.00093591589 -5.1603125e-05 -515.59305 0 Loop time of 0.799485 on 1 procs for 454 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 = -515.59192337 -515.593047603 -515.593047603 Force two-norm initial, final = 0.529514 1.55411e-06 Force max component initial, final = 0.444677 1.0223e-06 Final line search alpha, max atom move = 1 1.0223e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66625 | 0.66625 | 0.66625 | 0.0 | 83.34 Neigh | 0.056227 | 0.056227 | 0.056227 | 0.0 | 7.03 Comm | 0.020866 | 0.020866 | 0.020866 | 0.0 | 2.61 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.07 Other | | 0.05554 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27940 ave 27940 max 27940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27940 Ave neighs/atom = 240.862 Neighbor list builds = 88 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 402874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402874 -515.65726 -515.65726 -78.992208 202.17367 -52.62509 -386.52521 -515.65726 0 402900 -515.65766 -515.65766 29.632153 27.151334 47.677702 14.067423 -515.65766 0 403000 -515.65772 -515.65772 8.7915566 9.3794541 16.044317 0.95089857 -515.65772 0 403100 -515.65773 -515.65773 0.17734354 0.17684333 0.39388684 -0.038699545 -515.65773 0 403200 -515.65773 -515.65773 0.05836477 0.036240926 0.081189282 0.057664103 -515.65773 0 403300 -515.65773 -515.65773 1.0847084e-05 -0.001621091 0.0016622951 -8.6628791e-06 -515.65773 0 403336 -515.65773 -515.65773 5.4878672e-07 -1.023989e-05 1.170527e-05 1.8098029e-07 -515.65773 0 Loop time of 0.798049 on 1 procs for 462 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.657258981 -515.657727651 -515.657727651 Force two-norm initial, final = 0.357782 3.16371e-08 Force max component initial, final = 0.305377 9.24754e-09 Final line search alpha, max atom move = 1 9.24754e-09 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66531 | 0.66531 | 0.66531 | 0.0 | 83.37 Neigh | 0.05566 | 0.05566 | 0.05566 | 0.0 | 6.97 Comm | 0.021 | 0.021 | 0.021 | 0.0 | 2.63 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00049663 | 0.00049663 | 0.00049663 | 0.0 | 0.06 Other | | 0.05547 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27930 ave 27930 max 27930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27930 Ave neighs/atom = 240.776 Neighbor list builds = 80 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 403336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403336 -515.68033 -515.68033 -50.293577 58.536607 -20.459718 -188.95762 -515.68033 0 403400 -515.68041 -515.68041 5.357886 14.209236 -3.2711598 5.1355816 -515.68041 0 403500 -515.68041 -515.68041 -0.07777535 -0.16221908 0.24663485 -0.31774182 -515.68041 0 403600 -515.68041 -515.68041 0.18849619 0.038179893 0.27199514 0.25531355 -515.68041 0 403700 -515.68041 -515.68041 -0.00072804364 0.00029971832 -0.0019671987 -0.00051665056 -515.68041 0 403800 -515.68041 -515.68041 -1.23208e-06 -3.3293365e-05 -1.5292908e-05 4.4890033e-05 -515.68041 0 403860 -515.68041 -515.68041 3.2020973e-07 8.2822357e-08 1.2216112e-07 7.556457e-07 -515.68041 0 Loop time of 0.867611 on 1 procs for 524 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 = -515.680326865 -515.680413854 -515.680413854 Force two-norm initial, final = 0.160622 9.80932e-10 Force max component initial, final = 0.149276 5.96979e-10 Final line search alpha, max atom move = 1 5.96979e-10 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76533 | 0.76533 | 0.76533 | 0.0 | 88.21 Neigh | 0.017148 | 0.017148 | 0.017148 | 0.0 | 1.98 Comm | 0.020777 | 0.020777 | 0.020777 | 0.0 | 2.39 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.06 Other | | 0.0637 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27932 ave 27932 max 27932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27932 Ave neighs/atom = 240.793 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 : 403860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403860 -515.65924 -515.65924 -22.876204 -99.881553 14.844523 16.408418 -515.65924 0 403900 -515.65928 -515.65928 -0.0011991401 -2.783456 -0.55745359 3.3373122 -515.65928 0 404000 -515.65928 -515.65928 1.0380951 1.3276979 1.7395915 0.046996033 -515.65928 0 404100 -515.65928 -515.65928 -0.35880199 0.069445975 -0.62190431 -0.52394762 -515.65928 0 404200 -515.65928 -515.65928 0.1910082 0.20358937 0.10637905 0.26305617 -515.65928 0 404300 -515.65928 -515.65928 0.0081875838 0.0040160711 0.014705983 0.0058406973 -515.65928 0 404400 -515.65928 -515.65928 -3.5189714e-05 -5.5807091e-05 -7.6103081e-05 2.6341031e-05 -515.65928 0 404467 -515.65928 -515.65928 6.7432848e-05 1.0196976e-05 4.7179296e-05 0.00014492227 -515.65928 0 Loop time of 1.01247 on 1 procs for 607 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.65924236 -515.659284312 -515.659284312 Force two-norm initial, final = 0.0878803 1.20782e-07 Force max component initial, final = 0.0789032 1.14481e-07 Final line search alpha, max atom move = 1 1.14481e-07 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90856 | 0.90856 | 0.90856 | 0.0 | 89.74 Neigh | 0.0026891 | 0.0026891 | 0.0026891 | 0.0 | 0.27 Comm | 0.023735 | 0.023735 | 0.023735 | 0.0 | 2.34 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.06 Other | | 0.07669 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27932 ave 27932 max 27932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27932 Ave neighs/atom = 240.793 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 : 404467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404467 -515.5961 -515.5961 5.3226211 -249.34715 50.493713 214.8213 -515.5961 0 404500 -515.59642 -515.59642 -7.8301252 -31.714897 -14.293172 22.517693 -515.59642 0 404600 -515.59643 -515.59643 1.1663328 -0.30698294 2.6026396 1.2033419 -515.59643 0 404700 -515.59643 -515.59643 0.13129688 0.26255027 -0.03148167 0.16282204 -515.59643 0 404800 -515.59643 -515.59643 0.091538749 -0.0092306708 0.19178718 0.092059737 -515.59643 0 404900 -515.59643 -515.59643 0.00023985395 0.00027489597 0.00024476195 0.00019990392 -515.59643 0 405000 -515.59643 -515.59643 -5.1022243e-08 -1.0804812e-07 -7.1906138e-08 2.6887524e-08 -515.59643 0 405100 -515.59643 -515.59643 1.0102935e-08 1.6480495e-08 4.8756456e-09 8.9526628e-09 -515.59643 0 405125 -515.59643 -515.59643 9.5864878e-09 8.6583721e-09 1.52992e-08 4.8018913e-09 -515.59643 0 Loop time of 1.09131 on 1 procs for 658 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.59610494 -515.596429487 -515.596429487 Force two-norm initial, final = 0.276981 1.74745e-11 Force max component initial, final = 0.196975 1.20854e-11 Final line search alpha, max atom move = 1 1.20854e-11 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97625 | 0.97625 | 0.97625 | 0.0 | 89.46 Neigh | 0.0073502 | 0.0073502 | 0.0073502 | 0.0 | 0.67 Comm | 0.025652 | 0.025652 | 0.025652 | 0.0 | 2.35 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.07 Other | | 0.0811 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27925 ave 27925 max 27925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27925 Ave neighs/atom = 240.733 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 : 405125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405125 -515.49671 -515.49671 37.74168 -366.27807 84.436494 395.06662 -515.49671 0 405200 -515.49756 -515.49756 6.9984113 9.0186259 9.5447854 2.4318224 -515.49756 0 405300 -515.49757 -515.49757 0.31032434 0.38295942 0.25202299 0.29599061 -515.49757 0 405400 -515.49757 -515.49757 0.0017054003 0.02391385 -0.0017819892 -0.01701566 -515.49757 0 405500 -515.49757 -515.49757 0.00019686991 -0.009636392 -0.011875993 0.022102995 -515.49757 0 405600 -515.49757 -515.49757 8.7348677e-07 1.5584391e-05 2.2207424e-05 -3.5171355e-05 -515.49757 0 405700 -515.49757 -515.49757 -1.6106538e-07 -1.76393e-07 -1.8001896e-07 -1.2678417e-07 -515.49757 0 405730 -515.49757 -515.49757 8.841165e-08 1.9704238e-07 1.3259981e-07 -6.4407239e-08 -515.49757 0 Loop time of 1.00273 on 1 procs for 605 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.496708458 -515.497569051 -515.497569051 Force two-norm initial, final = 0.451708 1.95919e-10 Force max component initial, final = 0.312095 1.55699e-10 Final line search alpha, max atom move = 1 1.55699e-10 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87782 | 0.87782 | 0.87782 | 0.0 | 87.54 Neigh | 0.02656 | 0.02656 | 0.02656 | 0.0 | 2.65 Comm | 0.024543 | 0.024543 | 0.024543 | 0.0 | 2.45 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.07 Other | | 0.073 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27933 ave 27933 max 27933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27933 Ave neighs/atom = 240.802 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 : 405730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405730 -515.36988 -515.36988 78.524505 -430.59605 115.52239 550.64718 -515.36988 0 405800 -515.3714 -515.3714 21.329386 54.863355 0.51296696 8.6118346 -515.3714 0 405900 -515.37142 -515.37142 -0.598314 -1.0445087 -0.76933344 0.018900155 -515.37142 0 406000 -515.37142 -515.37142 -0.26953144 -0.1813043 -0.34240452 -0.28488549 -515.37142 0 406100 -515.37142 -515.37142 -0.021312035 -0.027992975 -0.0084493279 -0.027493804 -515.37142 0 406200 -515.37142 -515.37142 4.4908272e-05 -0.00051814486 0.0010588025 -0.0004059328 -515.37142 0 406300 -515.37142 -515.37142 2.3808366e-07 -2.9847437e-06 3.6079897e-06 9.1004962e-08 -515.37142 0 406361 -515.37142 -515.37142 -5.657314e-07 -2.1528167e-07 -9.2418841e-07 -5.5772412e-07 -515.37142 0 Loop time of 1.09916 on 1 procs for 631 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.3698841 -515.371423064 -515.371423064 Force two-norm initial, final = 0.587084 8.81329e-10 Force max component initial, final = 0.435028 7.3015e-10 Final line search alpha, max atom move = 1 7.3015e-10 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94482 | 0.94482 | 0.94482 | 0.0 | 85.96 Neigh | 0.046724 | 0.046724 | 0.046724 | 0.0 | 4.25 Comm | 0.027422 | 0.027422 | 0.027422 | 0.0 | 2.49 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 0.07 Other | | 0.07927 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27933 ave 27933 max 27933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27933 Ave neighs/atom = 240.802 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 : 406361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406361 -515.28413 -515.28413 159.70986 59.431285 -112.23799 531.93627 -515.28413 0 406400 -515.28508 -515.28508 -5.4032058 5.8192696 0.95102872 -22.979916 -515.28508 0 406500 -515.28514 -515.28514 -3.3359306 -2.9506373 -3.3634532 -3.6937012 -515.28514 0 406600 -515.28514 -515.28514 -0.17011963 -0.39756123 -0.57231694 0.45951928 -515.28514 0 406700 -515.28514 -515.28514 0.07883698 -0.12569555 0.091116516 0.27108998 -515.28514 0 406800 -515.28514 -515.28514 -0.030858402 -0.0048700556 -0.078181839 -0.0095233103 -515.28514 0 406900 -515.28514 -515.28514 -4.8464117e-06 -4.5794112e-05 9.5003512e-06 2.1754525e-05 -515.28514 0 407000 -515.28514 -515.28514 -1.4778852e-06 -2.3391605e-06 -1.4085655e-06 -6.8592961e-07 -515.28514 0 407034 -515.28514 -515.28514 -6.7655267e-08 -7.177657e-08 6.0318775e-08 -1.9150801e-07 -515.28514 0 Loop time of 1.16684 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 = -515.284126844 -515.285144626 -515.285144626 Force two-norm initial, final = 0.451752 4.80534e-10 Force max component initial, final = 0.420292 1.51305e-10 Final line search alpha, max atom move = 1 1.51305e-10 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0186 | 1.0186 | 1.0186 | 0.0 | 87.29 Neigh | 0.032323 | 0.032323 | 0.032323 | 0.0 | 2.77 Comm | 0.028481 | 0.028481 | 0.028481 | 0.0 | 2.44 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.07 Other | | 0.0865 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27929 ave 27929 max 27929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27929 Ave neighs/atom = 240.767 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 : 407034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407034 -515.12734 -515.12734 156.40564 -403.12249 111.30633 761.03307 -515.12734 0 407100 -515.13018 -515.13018 0.85923384 -17.307268 20.520695 -0.63572483 -515.13018 0 407200 -515.13021 -515.13021 1.628212 2.3382825 1.2279713 1.3183823 -515.13021 0 407300 -515.13021 -515.13021 -0.040572267 0.031766345 0.01204172 -0.16552486 -515.13021 0 407400 -515.13021 -515.13021 -0.026044023 0.012026602 -0.027224208 -0.062934464 -515.13021 0 407500 -515.13021 -515.13021 -0.00027961684 3.6161905e-05 -0.00011130181 -0.00076371062 -515.13021 0 407600 -515.13021 -515.13021 -6.255806e-06 -1.3211446e-06 -1.3875207e-05 -3.5710663e-06 -515.13021 0 407637 -515.13021 -515.13021 2.0391375e-08 2.410738e-08 2.7494849e-08 9.5718973e-09 -515.13021 0 Loop time of 1.04859 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 = -515.127336328 -515.130208514 -515.130208514 Force two-norm initial, final = 0.724414 7.00017e-11 Force max component initial, final = 0.601398 2.17303e-11 Final line search alpha, max atom move = 1 2.17303e-11 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9141 | 0.9141 | 0.9141 | 0.0 | 87.17 Neigh | 0.031225 | 0.031225 | 0.031225 | 0.0 | 2.98 Comm | 0.025743 | 0.025743 | 0.025743 | 0.0 | 2.46 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.07 Other | | 0.07665 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27933 ave 27933 max 27933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27933 Ave neighs/atom = 240.802 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 : 407637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407637 -514.97 -514.97 209.84029 -344.97369 123.65125 850.84331 -514.97 0 407700 -514.97344 -514.97344 -7.8880083 -2.3116691 18.530293 -39.882649 -514.97344 0 407800 -514.97351 -514.97351 2.2874558 2.1752267 -0.67891122 5.366052 -514.97351 0 407900 -514.97351 -514.97351 0.15645004 0.080227879 0.62123739 -0.23211514 -514.97351 0 408000 -514.97351 -514.97351 -1.2543391 0.13933695 -0.94148088 -2.9608734 -514.97351 0 408100 -514.97351 -514.97351 -0.16040018 -0.1062575 -0.63255792 0.25761487 -514.97351 0 408200 -514.97351 -514.97351 0.1401475 0.16149532 0.17483369 0.084113485 -514.97351 0 408300 -514.97351 -514.97351 0.059939351 0.071010347 0.060231184 0.048576523 -514.97351 0 408330 -514.97351 -514.97351 0.0020831356 0.00030084611 0.0020756582 0.0038729026 -514.97351 0 Loop time of 1.18701 on 1 procs for 693 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.969998623 -514.973514885 -514.973514885 Force two-norm initial, final = 0.772814 5.38e-06 Force max component initial, final = 0.672515 3.06089e-06 Final line search alpha, max atom move = 1 3.06089e-06 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0286 | 1.0286 | 1.0286 | 0.0 | 86.65 Neigh | 0.042074 | 0.042074 | 0.042074 | 0.0 | 3.54 Comm | 0.029299 | 0.029299 | 0.029299 | 0.0 | 2.47 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.07 Other | | 0.08607 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27932 ave 27932 max 27932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27932 Ave neighs/atom = 240.793 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 : 408330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408330 -514.82247 -514.82247 254.98096 -249.26631 122.52981 891.67939 -514.82247 0 408400 -514.82621 -514.82621 -15.435693 -8.1461489 -37.208925 -0.95200422 -514.82621 0 408500 -514.82628 -514.82628 0.099609564 -1.4876138 -1.0928476 2.87929 -514.82628 0 408600 -514.82629 -514.82629 1.2670537 -0.14710348 -1.228486 5.1767507 -514.82629 0 408700 -514.82629 -514.82629 -0.022522545 -0.01861202 -0.018706701 -0.030248915 -514.82629 0 408800 -514.82629 -514.82629 -0.00014037176 -0.00012221038 -0.00014452205 -0.00015438285 -514.82629 0 408900 -514.82629 -514.82629 -9.4361817e-09 2.7804875e-08 -1.3446824e-07 7.8354817e-08 -514.82629 0 408977 -514.82629 -514.82629 7.5206839e-09 6.0065766e-09 -4.1997954e-09 2.0755271e-08 -514.82629 0 Loop time of 1.11879 on 1 procs for 647 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.822465262 -514.826286188 -514.826286188 Force two-norm initial, final = 0.778514 1.87234e-11 Force max component initial, final = 0.704996 1.64089e-11 Final line search alpha, max atom move = 1 1.64089e-11 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9582 | 0.9582 | 0.9582 | 0.0 | 85.65 Neigh | 0.052175 | 0.052175 | 0.052175 | 0.0 | 4.66 Comm | 0.028173 | 0.028173 | 0.028173 | 0.0 | 2.52 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.06 Other | | 0.07941 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27919 ave 27919 max 27919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27919 Ave neighs/atom = 240.681 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 : 408977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408977 -514.69402 -514.69402 279.90099 -140.73626 110.12227 870.31696 -514.69402 0 409000 -514.69709 -514.69709 -37.566315 0.71914976 -43.945584 -69.472512 -514.69709 0 409100 -514.69765 -514.69765 -11.62974 -12.579131 -3.3508847 -18.959204 -514.69765 0 409200 -514.69766 -514.69766 2.6563023 0.12065575 4.4460459 3.4022051 -514.69766 0 409300 -514.69766 -514.69766 0.0185664 0.06095691 -0.001913416 -0.0033442956 -514.69766 0 409400 -514.69766 -514.69766 0.0040211895 -0.013825403 0.018235633 0.0076533382 -514.69766 0 409500 -514.69766 -514.69766 2.2844559e-05 0.00010740098 -7.5484847e-06 -3.1318817e-05 -514.69766 0 409600 -514.69766 -514.69766 6.1171574e-07 5.1367541e-07 5.1599591e-07 8.0547592e-07 -514.69766 0 409629 -514.69766 -514.69766 -3.8253716e-07 5.2802659e-07 2.236727e-06 -3.9123651e-06 -514.69766 0 Loop time of 1.11616 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 = -514.69402235 -514.697661912 -514.697661912 Force two-norm initial, final = 0.739407 3.59796e-09 Force max component initial, final = 0.688351 3.0943e-09 Final line search alpha, max atom move = 1 3.0943e-09 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96528 | 0.96528 | 0.96528 | 0.0 | 86.48 Neigh | 0.042556 | 0.042556 | 0.042556 | 0.0 | 3.81 Comm | 0.027694 | 0.027694 | 0.027694 | 0.0 | 2.48 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.07 Other | | 0.07969 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27923 ave 27923 max 27923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27923 Ave neighs/atom = 240.716 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 : 409629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409629 -514.59093 -514.59093 277.00918 -45.151142 90.22836 785.95031 -514.59093 0 409700 -514.59385 -514.59385 33.669558 -6.9572692 73.587835 34.378107 -514.59385 0 409800 -514.59389 -514.59389 1.1291955 1.1140119 1.3892393 0.88433534 -514.59389 0 409900 -514.5939 -514.5939 -0.014744689 -0.97015394 0.27975865 0.64616122 -514.5939 0 410000 -514.5939 -514.5939 0.0038291453 0.0037046682 0.0038771185 0.0039056491 -514.5939 0 410100 -514.5939 -514.5939 1.2808528e-09 1.1831122e-06 -1.0613567e-06 -1.1791288e-07 -514.5939 0 410200 -514.5939 -514.5939 8.5981185e-09 1.0857382e-08 1.0178642e-08 4.7583313e-09 -514.5939 0 410218 -514.5939 -514.5939 2.3686057e-09 1.3057207e-09 1.776803e-09 4.0232933e-09 -514.5939 0 Loop time of 1.06184 on 1 procs for 589 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.590927659 -514.593895465 -514.593895465 Force two-norm initial, final = 0.657569 5.81626e-12 Force max component initial, final = 0.621872 3.18339e-12 Final line search alpha, max atom move = 1 3.18339e-12 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90149 | 0.90149 | 0.90149 | 0.0 | 84.90 Neigh | 0.057152 | 0.057152 | 0.057152 | 0.0 | 5.38 Comm | 0.02677 | 0.02677 | 0.02677 | 0.0 | 2.52 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.06 Other | | 0.07562 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27895 ave 27895 max 27895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27895 Ave neighs/atom = 240.474 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 : 410218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410218 -514.51644 -514.51644 238.71763 9.304307 65.144824 641.70376 -514.51644 0 410300 -514.51836 -514.51836 3.2612178 2.4380621 8.190184 -0.84459281 -514.51836 0 410400 -514.51839 -514.51839 -3.0947315 -0.34036146 -3.2659865 -5.6778466 -514.51839 0 410500 -514.51839 -514.51839 0.21119404 0.036082591 0.14984834 0.44765118 -514.51839 0 410600 -514.51839 -514.51839 0.020327135 0.29076862 -0.19300737 -0.036779851 -514.51839 0 410700 -514.51839 -514.51839 4.5787669e-05 0.00016094365 0.00041357869 -0.00043715933 -514.51839 0 410735 -514.51839 -514.51839 -3.1578681e-05 -3.3539167e-05 -3.8553929e-05 -2.2642948e-05 -514.51839 0 Loop time of 0.906719 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 = -514.516440758 -514.518389368 -514.518389368 Force two-norm initial, final = 0.533046 7.10686e-08 Force max component initial, final = 0.507941 3.05285e-08 Final line search alpha, max atom move = 1 3.05285e-08 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77022 | 0.77022 | 0.77022 | 0.0 | 84.95 Neigh | 0.049489 | 0.049489 | 0.049489 | 0.0 | 5.46 Comm | 0.02303 | 0.02303 | 0.02303 | 0.0 | 2.54 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.06 Other | | 0.06327 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27873 ave 27873 max 27873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27873 Ave neighs/atom = 240.284 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 : 410735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410735 -514.47152 -514.47152 171.55706 24.82829 38.727496 451.11539 -514.47152 0 410800 -514.47238 -514.47238 7.8804394 -4.836069 9.4292204 19.048167 -514.47238 0 410900 -514.47243 -514.47243 -2.7911433 -2.2163837 -6.0617944 -0.09525168 -514.47243 0 411000 -514.47243 -514.47243 -0.66360446 -1.1657988 -0.97187881 0.14686418 -514.47243 0 411100 -514.47243 -514.47243 0.26168688 0.058771127 -0.67013588 1.3964254 -514.47243 0 411200 -514.47243 -514.47243 0.55235776 1.365396 0.38691523 -0.0952379 -514.47243 0 411300 -514.47243 -514.47243 -0.045868764 0.048555248 -0.24310684 0.056945301 -514.47243 0 411400 -514.47243 -514.47243 -0.0031361311 -0.0015488032 -0.004458108 -0.0034014823 -514.47243 0 411500 -514.47243 -514.47243 1.4596181e-07 -1.3990765e-05 -1.8066156e-05 3.2494806e-05 -514.47243 0 411600 -514.47243 -514.47243 8.2886779e-09 -1.4244302e-09 2.5095924e-09 2.3780871e-08 -514.47243 0 411671 -514.47243 -514.47243 2.0138765e-08 2.4960173e-09 1.6634491e-08 4.1285786e-08 -514.47243 0 Loop time of 1.64096 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 = -514.471521479 -514.472428435 -514.472428435 Force two-norm initial, final = 0.372331 3.55968e-11 Force max component initial, final = 0.357205 3.26917e-11 Final line search alpha, max atom move = 1 3.26917e-11 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4229 | 1.4229 | 1.4229 | 0.0 | 86.71 Neigh | 0.058367 | 0.058367 | 0.058367 | 0.0 | 3.56 Comm | 0.040382 | 0.040382 | 0.040382 | 0.0 | 2.46 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.001112 | 0.001112 | 0.001112 | 0.0 | 0.07 Other | | 0.1179 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27879 ave 27879 max 27879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27879 Ave neighs/atom = 240.336 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 : 411671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411671 -514.45596 -514.45596 90.743676 22.851589 15.05436 234.32508 -514.45596 0 411700 -514.45612 -514.45612 5.6156871 -4.1805588 8.4887158 12.538904 -514.45612 0 411800 -514.45615 -514.45615 4.4023594 4.0278646 2.5378553 6.6413583 -514.45615 0 411900 -514.45615 -514.45615 3.0269537 1.7514338 2.7810476 4.5483796 -514.45615 0 412000 -514.45615 -514.45615 2.3635497 1.5817067 2.2613104 3.247632 -514.45615 0 412100 -514.45616 -514.45616 -0.025354957 -0.76844058 1.1543076 -0.46193194 -514.45616 0 412200 -514.45616 -514.45616 -0.024295434 -0.023627621 -0.02836429 -0.020894392 -514.45616 0 412300 -514.45616 -514.45616 -0.0017072974 -0.0020014272 -0.0009409707 -0.0021794944 -514.45616 0 412344 -514.45616 -514.45616 -0.0013467528 -0.0013412336 -0.00074797348 -0.0019510514 -514.45616 0 Loop time of 1.15234 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 = -514.455955509 -514.456156967 -514.456156967 Force two-norm initial, final = 0.191358 1.98061e-06 Force max component initial, final = 0.185591 1.54529e-06 Final line search alpha, max atom move = 1 1.54529e-06 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0179 | 1.0179 | 1.0179 | 0.0 | 88.33 Neigh | 0.021725 | 0.021725 | 0.021725 | 0.0 | 1.89 Comm | 0.02743 | 0.02743 | 0.02743 | 0.0 | 2.38 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.07 Other | | 0.08433 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27901 ave 27901 max 27901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27901 Ave neighs/atom = 240.526 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 : 412344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412344 -514.46924 -514.46924 3.8926253 11.683479 -6.6936996 6.6880964 -514.46924 0 412400 -514.46928 -514.46928 2.102144 7.6220839 6.8313001 -8.1469521 -514.46928 0 412500 -514.46928 -514.46928 -2.2154863 1.0322202 -2.8102147 -4.8684643 -514.46928 0 412600 -514.46928 -514.46928 1.1224994 -0.10869014 1.5432413 1.932947 -514.46928 0 412700 -514.46928 -514.46928 -0.25440655 -0.37621037 0.1373457 -0.52435498 -514.46928 0 412800 -514.46928 -514.46928 0.0028737424 -0.035586236 0.0075312286 0.036676234 -514.46928 0 412900 -514.46928 -514.46928 0.00016233665 -0.0012131286 -0.00034879947 0.0020489381 -514.46928 0 412903 -514.46928 -514.46928 -5.2076366e-05 0.00085387063 -0.00098202435 -2.8075377e-05 -514.46928 0 Loop time of 0.932327 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 = -514.469235082 -514.469281243 -514.469281243 Force two-norm initial, final = 0.0329716 1.08234e-06 Force max component initial, final = 0.0144115 7.77873e-07 Final line search alpha, max atom move = 1 7.77873e-07 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83254 | 0.83254 | 0.83254 | 0.0 | 89.30 Neigh | 0.0090044 | 0.0090044 | 0.0090044 | 0.0 | 0.97 Comm | 0.021758 | 0.021758 | 0.021758 | 0.0 | 2.33 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.07 Other | | 0.06823 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27883 ave 27883 max 27883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27883 Ave neighs/atom = 240.371 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 : 412903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412903 -514.51082 -514.51082 -86.429553 -6.5345975 -29.342342 -223.41172 -514.51082 0 413000 -514.51129 -514.51129 13.972933 -14.970706 21.809974 35.079532 -514.51129 0 413100 -514.5113 -514.5113 0.29476003 0.70025524 -0.66974099 0.85376584 -514.5113 0 413200 -514.5113 -514.5113 0.080905867 0.41847172 -0.52638745 0.35063334 -514.5113 0 413300 -514.5113 -514.5113 0.051364576 0.13180761 0.12122538 -0.098939263 -514.5113 0 413400 -514.5113 -514.5113 -0.063424243 0.031098977 -0.056772208 -0.1645995 -514.5113 0 413500 -514.5113 -514.5113 -0.0034151401 -0.0039444343 -0.0021359019 -0.0041650843 -514.5113 0 413600 -514.5113 -514.5113 -0.0010715376 -0.0026468589 -0.00096983313 0.00040207925 -514.5113 0 413622 -514.5113 -514.5113 -2.3879291e-06 -0.00023808666 0.00016095364 6.9969234e-05 -514.5113 0 Loop time of 1.29673 on 1 procs for 719 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.510818302 -514.511303345 -514.511303345 Force two-norm initial, final = 0.198401 4.3183e-07 Force max component initial, final = 0.176966 1.88566e-07 Final line search alpha, max atom move = 1 1.88566e-07 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1078 | 1.1078 | 1.1078 | 0.0 | 85.43 Neigh | 0.062006 | 0.062006 | 0.062006 | 0.0 | 4.78 Comm | 0.033104 | 0.033104 | 0.033104 | 0.0 | 2.55 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.00089574 | 0.00089574 | 0.00089574 | 0.0 | 0.07 Other | | 0.0928 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27885 ave 27885 max 27885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27885 Ave neighs/atom = 240.388 Neighbor list builds = 91 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 : 413622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413622 -514.58029 -514.58029 -173.49728 -19.448375 -54.118995 -446.92447 -514.58029 0 413700 -514.58165 -514.58165 1.3221193 -17.129905 33.635779 -12.539516 -514.58165 0 413800 -514.58169 -514.58169 -0.60243999 -5.3598407 0.94516724 2.6073535 -514.58169 0 413900 -514.58169 -514.58169 1.8448351 2.4642095 1.0802344 1.9900613 -514.58169 0 414000 -514.58169 -514.58169 -0.035701196 -0.080723025 -0.0065588045 -0.01982176 -514.58169 0 414100 -514.58169 -514.58169 0.0011951697 0.0078379711 -0.0010624847 -0.0031899772 -514.58169 0 414200 -514.58169 -514.58169 4.595746e-05 7.897983e-05 4.8306022e-05 1.0586529e-05 -514.58169 0 414271 -514.58169 -514.58169 -8.2899826e-07 -9.0352539e-07 -3.004719e-07 -1.2829975e-06 -514.58169 0 Loop time of 1.16366 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 = -514.580285879 -514.581691037 -514.581691037 Force two-norm initial, final = 0.383937 1.48422e-09 Force max component initial, final = 0.353958 1.01609e-09 Final line search alpha, max atom move = 1 1.01609e-09 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99558 | 0.99558 | 0.99558 | 0.0 | 85.56 Neigh | 0.054809 | 0.054809 | 0.054809 | 0.0 | 4.71 Comm | 0.028908 | 0.028908 | 0.028908 | 0.0 | 2.48 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.07 Other | | 0.08339 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27908 ave 27908 max 27908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27908 Ave neighs/atom = 240.586 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 : 414271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414271 -514.67693 -514.67693 -240.23584 1.7456722 -78.229261 -644.22392 -514.67693 0 414300 -514.67915 -514.67915 -49.013341 -75.836977 -36.096182 -35.106863 -514.67915 0 414400 -514.67945 -514.67945 0.30591529 -4.1238008 -0.83661828 5.8781649 -514.67945 0 414500 -514.67945 -514.67945 3.1010856 4.9772338 5.2258497 -0.89982674 -514.67945 0 414600 -514.67945 -514.67945 -0.87463995 -3.0681282 -0.10590199 0.55011036 -514.67945 0 414700 -514.67945 -514.67945 0.0033203902 0.022062017 -0.11759401 0.10549317 -514.67945 0 414800 -514.67945 -514.67945 0.0035964953 0.040478677 -0.0044202406 -0.02526895 -514.67945 0 414900 -514.67945 -514.67945 0.0012330947 0.0017387312 0.00084342497 0.0011171278 -514.67945 0 414967 -514.67945 -514.67945 6.1165179e-05 7.2958103e-05 -0.00012073706 0.0002312745 -514.67945 0 Loop time of 1.21339 on 1 procs for 696 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.676934786 -514.679454571 -514.679454571 Force two-norm initial, final = 0.547414 3.56785e-07 Force max component initial, final = 0.510077 1.83113e-07 Final line search alpha, max atom move = 1 1.83113e-07 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0515 | 1.0515 | 1.0515 | 0.0 | 86.66 Neigh | 0.044987 | 0.044987 | 0.044987 | 0.0 | 3.71 Comm | 0.029484 | 0.029484 | 0.029484 | 0.0 | 2.43 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.07 Other | | 0.08645 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27918 ave 27918 max 27918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27918 Ave neighs/atom = 240.672 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 : 414967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414967 -514.79868 -514.79868 -277.16999 63.906999 -98.420434 -796.99654 -514.79868 0 415000 -514.80167 -514.80167 63.690276 117.97295 37.142593 35.955288 -514.80167 0 415100 -514.8021 -514.8021 -14.490771 -13.189554 3.0756821 -33.358441 -514.8021 0 415200 -514.80215 -514.80215 5.2425769 4.1400723 3.8088044 7.7788541 -514.80215 0 415300 -514.80215 -514.80215 0.019956051 0.78438454 -0.30771454 -0.41680184 -514.80215 0 415400 -514.80215 -514.80215 0.028923911 0.027111853 0.057688206 0.0019716732 -514.80215 0 415500 -514.80215 -514.80215 0.0007644966 0.00091893056 0.001017822 0.00035673726 -514.80215 0 415600 -514.80215 -514.80215 4.10641e-05 0.00014942192 2.603031e-05 -5.2259933e-05 -514.80215 0 415697 -514.80215 -514.80215 -1.6226078e-08 1.0155807e-07 -1.3591973e-07 -1.4316569e-08 -514.80215 0 Loop time of 1.2873 on 1 procs for 730 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.798679761 -514.802151835 -514.802151835 Force two-norm initial, final = 0.675898 2.0908e-10 Force max component initial, final = 0.630814 1.07539e-10 Final line search alpha, max atom move = 1 1.07539e-10 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0889 | 1.0889 | 1.0889 | 0.0 | 84.59 Neigh | 0.075983 | 0.075983 | 0.075983 | 0.0 | 5.90 Comm | 0.032358 | 0.032358 | 0.032358 | 0.0 | 2.51 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00086474 | 0.00086474 | 0.00086474 | 0.0 | 0.07 Other | | 0.08904 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27952 ave 27952 max 27952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27952 Ave neighs/atom = 240.966 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 : 415697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415697 -514.94084 -514.94084 -285.47924 149.29283 -112.96772 -892.76281 -514.94084 0 415700 -514.94161 -514.94161 272.93314 -940.25386 471.37156 1287.6817 -514.94161 0 415800 -514.94481 -514.94481 2.6163254 2.7876538 0.7913288 4.2699935 -514.94481 0 415900 -514.94483 -514.94483 0.95760977 0.77826272 0.90332221 1.1912444 -514.94483 0 416000 -514.94483 -514.94483 -1.1528485 -0.40416687 -0.83954308 -2.2148357 -514.94483 0 416100 -514.94483 -514.94483 0.0070946615 -0.025058 0.026380331 0.019961654 -514.94483 0 416164 -514.94483 -514.94483 0.0058837212 0.007493205 0.0043271612 0.0058307974 -514.94483 0 Loop time of 0.837846 on 1 procs for 467 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 = -514.940836038 -514.944829032 -514.944829032 Force two-norm initial, final = 0.762313 1.1901e-05 Force max component initial, final = 0.706338 5.92577e-06 Final line search alpha, max atom move = 1 5.92577e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71173 | 0.71173 | 0.71173 | 0.0 | 84.95 Neigh | 0.046092 | 0.046092 | 0.046092 | 0.0 | 5.50 Comm | 0.021084 | 0.021084 | 0.021084 | 0.0 | 2.52 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.06 Other | | 0.05828 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27944 ave 27944 max 27944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27944 Ave neighs/atom = 240.897 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 : 416164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416164 -515.09564 -515.09564 -267.75443 240.43026 -119.03519 -924.65837 -515.09564 0 416200 -515.09928 -515.09928 -55.026872 -100.53668 -25.024556 -39.519378 -515.09928 0 416300 -515.0996 -515.0996 -3.4884123 -9.0102944 0.15574986 -1.6106923 -515.0996 0 416400 -515.09961 -515.09961 4.8703389 2.9616767 10.885606 0.76373376 -515.09961 0 416500 -515.09961 -515.09961 -0.42606907 -1.4259431 0.4800163 -0.33228044 -515.09961 0 416600 -515.09961 -515.09961 -0.19687475 -0.24203664 -0.28927167 -0.059315949 -515.09961 0 416700 -515.09961 -515.09961 -0.012149781 -0.020502285 -0.017554907 0.0016078483 -515.09961 0 416800 -515.09961 -515.09961 -0.00029654244 -0.00028143864 -0.0021087703 0.0015005816 -515.09961 0 416900 -515.09961 -515.09961 -8.0905435e-05 -0.00015448638 -1.6044977e-06 -8.6625425e-05 -515.09961 0 416906 -515.09961 -515.09961 -8.7900572e-08 -1.6583053e-06 2.7186685e-06 -1.3240649e-06 -515.09961 0 Loop time of 1.31042 on 1 procs for 742 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 = -515.095636389 -515.099608827 -515.099608827 Force two-norm initial, final = 0.801661 9.02444e-09 Force max component initial, final = 0.731296 2.4818e-09 Final line search alpha, max atom move = 1 2.4818e-09 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1335 | 1.1335 | 1.1335 | 0.0 | 86.50 Neigh | 0.051272 | 0.051272 | 0.051272 | 0.0 | 3.91 Comm | 0.032044 | 0.032044 | 0.032044 | 0.0 | 2.45 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 0.07 Other | | 0.0925 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27944 ave 27944 max 27944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27944 Ave neighs/atom = 240.897 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 : 416906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416906 -515.25271 -515.25271 -232.90182 314.37456 -114.96226 -898.11775 -515.25271 0 417000 -515.25614 -515.25614 -6.0729856 48.16829 -4.565236 -61.82201 -515.25614 0 417100 -515.25619 -515.25619 -2.2975928 -4.6827013 0.50401816 -2.7140954 -515.25619 0 417200 -515.2562 -515.2562 0.34465939 1.3731261 -0.73297851 0.39383062 -515.2562 0 417300 -515.2562 -515.2562 -0.02205895 -0.027261831 -0.094809185 0.055894166 -515.2562 0 417353 -515.2562 -515.2562 0.079818596 0.10295081 0.012323809 0.12418117 -515.2562 0 Loop time of 0.825788 on 1 procs for 447 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.252705174 -515.256195533 -515.256195533 Force two-norm initial, final = 0.794808 0.000137824 Force max component initial, final = 0.710067 9.81916e-05 Final line search alpha, max atom move = 1 9.81916e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68805 | 0.68805 | 0.68805 | 0.0 | 83.32 Neigh | 0.058644 | 0.058644 | 0.058644 | 0.0 | 7.10 Comm | 0.021145 | 0.021145 | 0.021145 | 0.0 | 2.56 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.06 Other | | 0.05734 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27940 ave 27940 max 27940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27940 Ave neighs/atom = 240.862 Neighbor list builds = 84 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 : 417353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417353 -515.40024 -515.40024 -189.61813 350.12727 -100.21291 -818.76874 -515.40024 0 417400 -515.4028 -515.4028 -3.0283609 -25.613945 -21.155752 37.684615 -515.4028 0 417500 -515.40294 -515.40294 10.990638 15.732796 9.2180654 8.0210531 -515.40294 0 417600 -515.40294 -515.40294 0.17003764 0.41210063 -0.67819775 0.77621003 -515.40294 0 417700 -515.40294 -515.40294 -0.040324368 -0.15952286 -0.02674649 0.065296248 -515.40294 0 417800 -515.40294 -515.40294 -4.119731e-05 -1.6989784e-05 -2.0308779e-05 -8.6293367e-05 -515.40294 0 417900 -515.40294 -515.40294 -8.1626483e-06 -9.5758751e-06 -6.9374903e-06 -7.9745795e-06 -515.40294 0 417979 -515.40294 -515.40294 -8.8304282e-08 5.3886821e-07 7.9404314e-08 -8.8318537e-07 -515.40294 0 Loop time of 1.08397 on 1 procs for 626 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.400241241 -515.402943378 -515.402943378 Force two-norm initial, final = 0.739874 8.39182e-10 Force max component initial, final = 0.647153 6.98167e-10 Final line search alpha, max atom move = 1 6.98167e-10 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94067 | 0.94067 | 0.94067 | 0.0 | 86.78 Neigh | 0.04026 | 0.04026 | 0.04026 | 0.0 | 3.71 Comm | 0.026212 | 0.026212 | 0.026212 | 0.0 | 2.42 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00070667 | 0.00070667 | 0.00070667 | 0.0 | 0.07 Other | | 0.07597 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27934 ave 27934 max 27934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27934 Ave neighs/atom = 240.81 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 417979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417979 -515.52642 -515.52642 -147.98442 328.87497 -79.272474 -693.55575 -515.52642 0 418000 -515.52797 -515.52797 23.44266 27.177386 20.045457 23.105138 -515.52797 0 418100 -515.52822 -515.52822 -4.3410393 -3.6969872 0.47331752 -9.7994481 -515.52822 0 418200 -515.52822 -515.52822 1.1753821 -0.17360667 2.0421953 1.6575577 -515.52822 0 418300 -515.52822 -515.52822 0.42313289 0.38599184 0.36113366 0.52227319 -515.52822 0 418400 -515.52822 -515.52822 0.050649412 0.042099944 0.047727325 0.062120966 -515.52822 0 418500 -515.52822 -515.52822 -0.00019036597 0.0021110054 -0.0030788083 0.00039670495 -515.52822 0 418531 -515.52822 -515.52822 3.7267271e-05 -0.00010829937 0.00011439692 0.00010570426 -515.52822 0 Loop time of 0.978577 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 = -515.526422284 -515.528221199 -515.528221199 Force two-norm initial, final = 0.634576 2.73703e-07 Force max component initial, final = 0.548069 9.03921e-08 Final line search alpha, max atom move = 1 9.03921e-08 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85748 | 0.85748 | 0.85748 | 0.0 | 87.63 Neigh | 0.026582 | 0.026582 | 0.026582 | 0.0 | 2.72 Comm | 0.023432 | 0.023432 | 0.023432 | 0.0 | 2.39 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.07 Other | | 0.07022 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27920 ave 27920 max 27920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27920 Ave neighs/atom = 240.69 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 : 418531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418531 -515.62089 -515.62089 -112.01765 248.716 -53.803739 -530.96521 -515.62089 0 418600 -515.62181 -515.62181 -4.7131898 -24.266022 7.7555806 2.3708718 -515.62181 0 418700 -515.62185 -515.62185 4.1277936 3.2375669 1.0969871 8.0488267 -515.62185 0 418800 -515.62185 -515.62185 2.017787 1.7369317 1.7954802 2.5209489 -515.62185 0 418900 -515.62185 -515.62185 0.26463297 0.30311315 -0.16993777 0.66072353 -515.62185 0 419000 -515.62185 -515.62185 0.0070411939 0.0088256099 0.0082839432 0.0040140286 -515.62185 0 419046 -515.62185 -515.62185 0.012727706 0.023363421 0.0080794122 0.0067402853 -515.62185 0 Loop time of 0.944063 on 1 procs for 515 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.620890049 -515.621854703 -515.621854703 Force two-norm initial, final = 0.482496 2.65435e-05 Force max component initial, final = 0.41952 1.84547e-05 Final line search alpha, max atom move = 1 1.84547e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80559 | 0.80559 | 0.80559 | 0.0 | 85.33 Neigh | 0.047966 | 0.047966 | 0.047966 | 0.0 | 5.08 Comm | 0.023345 | 0.023345 | 0.023345 | 0.0 | 2.47 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.07 Other | | 0.06642 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27929 ave 27929 max 27929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27929 Ave neighs/atom = 240.767 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 419046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419046 -515.67593 -515.67593 -80.387989 122.45249 -22.92832 -340.68813 -515.67593 0 419100 -515.67627 -515.67627 2.5619141 -0.013324544 12.306398 -4.6073309 -515.67627 0 419200 -515.67628 -515.67628 0.43562607 -0.38942699 -0.26542933 1.9617345 -515.67628 0 419300 -515.67628 -515.67628 0.18764727 3.8996062 -1.7262121 -1.6104522 -515.67628 0 419400 -515.67628 -515.67628 0.001016574 0.0006330907 0.0016227814 0.0007938499 -515.67628 0 419500 -515.67628 -515.67628 7.7935555e-06 1.0539453e-05 3.7173554e-06 9.1238581e-06 -515.67628 0 419600 -515.67628 -515.67628 1.934189e-08 2.0302278e-08 3.9607672e-08 -1.8842803e-09 -515.67628 0 419638 -515.67628 -515.67628 7.2663945e-08 1.1286756e-07 3.657168e-08 6.8552593e-08 -515.67628 0 Loop time of 1.04829 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 = -515.675931234 -515.67627737 -515.67627737 Force two-norm initial, final = 0.296066 1.09202e-10 Force max component initial, final = 0.269152 8.91541e-11 Final line search alpha, max atom move = 1 8.91541e-11 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91814 | 0.91814 | 0.91814 | 0.0 | 87.58 Neigh | 0.02854 | 0.02854 | 0.02854 | 0.0 | 2.72 Comm | 0.025293 | 0.025293 | 0.025293 | 0.0 | 2.41 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 0.07 Other | | 0.07545 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27927 ave 27927 max 27927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27927 Ave neighs/atom = 240.75 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 : 419638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419638 -515.68733 -515.68733 -51.328882 -30.622743 12.1586 -135.5225 -515.68733 0 419700 -515.68737 -515.68737 -4.0889493 -6.8571536 -3.7925451 -1.6171492 -515.68737 0 419800 -515.68737 -515.68737 -0.25518049 -0.84363249 1.1107988 -1.0327078 -515.68737 0 419900 -515.68737 -515.68737 0.3746155 1.4466369 -0.21906766 -0.10372278 -515.68737 0 420000 -515.68737 -515.68737 0.028009185 0.17908416 0.08191727 -0.17697387 -515.68737 0 420100 -515.68737 -515.68737 -0.021292878 -0.059714096 0.0025037966 -0.0066683359 -515.68737 0 420200 -515.68737 -515.68737 0.0042647291 0.0075618249 0.0063036326 -0.0010712703 -515.68737 0 420282 -515.68737 -515.68737 3.2860769e-05 1.9630328e-05 -1.059925e-06 8.0011904e-05 -515.68737 0 Loop time of 1.11106 on 1 procs for 644 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.68733129 -515.687373973 -515.687373973 Force two-norm initial, final = 0.112522 8.03654e-08 Force max component initial, final = 0.107059 6.32079e-08 Final line search alpha, max atom move = 1 6.32079e-08 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99254 | 0.99254 | 0.99254 | 0.0 | 89.33 Neigh | 0.010606 | 0.010606 | 0.010606 | 0.0 | 0.95 Comm | 0.025722 | 0.025722 | 0.025722 | 0.0 | 2.32 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.07 Other | | 0.08125 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27932 ave 27932 max 27932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27932 Ave neighs/atom = 240.793 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 : 420282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420282 -515.65483 -515.65483 -22.954626 -187.45719 48.885036 69.708272 -515.65483 0 420300 -515.65491 -515.65491 -0.92448511 -10.773317 14.4789 -6.4790384 -515.65491 0 420400 -515.65491 -515.65491 2.8346724 5.0376841 3.4089703 0.057362673 -515.65491 0 420500 -515.65491 -515.65491 0.34598164 0.33123993 0.31401033 0.39269467 -515.65491 0 420600 -515.65491 -515.65491 -0.0038476491 -0.026810323 0.010947503 0.0043198725 -515.65491 0 420689 -515.65491 -515.65491 7.8069892e-07 -0.00021423635 0.0001233705 9.3207948e-05 -515.65491 0 Loop time of 0.687495 on 1 procs for 407 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.654827552 -515.654912798 -515.654912798 Force two-norm initial, final = 0.169118 2.41428e-07 Force max component initial, final = 0.148081 1.69249e-07 Final line search alpha, max atom move = 1 1.69249e-07 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61636 | 0.61636 | 0.61636 | 0.0 | 89.65 Neigh | 0.0049458 | 0.0049458 | 0.0049458 | 0.0 | 0.72 Comm | 0.015812 | 0.015812 | 0.015812 | 0.0 | 2.30 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 0.07 Other | | 0.04979 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27934 ave 27934 max 27934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27934 Ave neighs/atom = 240.81 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 : 420689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420689 -515.58208 -515.58208 7.5937794 -323.86789 84.756678 261.89255 -515.58208 0 420700 -515.58244 -515.58244 -60.810737 -31.986921 -88.98545 -61.459839 -515.58244 0 420800 -515.58251 -515.58251 4.9975878 10.012206 3.0992699 1.8812876 -515.58251 0 420900 -515.58251 -515.58251 -0.45226215 0.48579362 -1.0681064 -0.77447368 -515.58251 0 421000 -515.58251 -515.58251 -0.0779954 0.28123552 0.0063782788 -0.5216 -515.58251 0 421100 -515.58251 -515.58251 0.025047406 -0.023926041 -0.089460057 0.18852832 -515.58251 0 421200 -515.58251 -515.58251 0.00073155351 -0.0054473083 -0.011979383 0.019621352 -515.58251 0 421300 -515.58251 -515.58251 -0.00011230958 -0.0011153941 0.00059132096 0.00018714436 -515.58251 0 421400 -515.58251 -515.58251 1.5345921e-07 2.5429157e-07 -5.4509115e-08 2.6059518e-07 -515.58251 0 421500 -515.58251 -515.58251 -9.2458592e-10 -1.8032698e-09 -2.2522767e-09 1.2817887e-09 -515.58251 0 421510 -515.58251 -515.58251 3.0824394e-09 1.0386866e-11 -2.7736842e-09 1.2010615e-08 -515.58251 0 Loop time of 1.40489 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 = -515.582077423 -515.582509405 -515.582509405 Force two-norm initial, final = 0.349751 1.10613e-11 Force max component initial, final = 0.255836 9.48683e-12 Final line search alpha, max atom move = 1 9.48683e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2472 | 1.2472 | 1.2472 | 0.0 | 88.78 Neigh | 0.021818 | 0.021818 | 0.021818 | 0.0 | 1.55 Comm | 0.032876 | 0.032876 | 0.032876 | 0.0 | 2.34 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.02 Modify | 0.00096178 | 0.00096178 | 0.00096178 | 0.0 | 0.07 Other | | 0.1018 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 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 : 421510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421510 -515.4762 -515.4762 44.722828 -416.97051 118.50489 432.63411 -515.4762 0 421600 -515.47718 -515.47718 -0.91495064 -13.533315 6.746326 4.0421371 -515.47718 0 421700 -515.47719 -515.47719 -0.36958813 -1.1777753 -2.1604324 2.2294433 -515.47719 0 421800 -515.47719 -515.47719 -0.10548076 -0.02847441 -0.060998929 -0.22696893 -515.47719 0 421900 -515.47719 -515.47719 0.086156143 0.076936269 0.040301101 0.14123106 -515.47719 0 422000 -515.47719 -515.47719 -0.0001616757 -0.00024585561 -4.9685943e-05 -0.00018948553 -515.47719 0 422100 -515.47719 -515.47719 -3.6761581e-08 2.9090614e-07 -2.7102349e-07 -1.3016739e-07 -515.47719 0 422193 -515.47719 -515.47719 8.1912615e-09 8.7642056e-09 1.2950904e-08 2.858675e-09 -515.47719 0 Loop time of 1.19658 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 = -515.476198161 -515.477187475 -515.477187475 Force two-norm initial, final = 0.504817 1.56607e-11 Force max component initial, final = 0.341765 1.02305e-11 Final line search alpha, max atom move = 1 1.02305e-11 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0416 | 1.0416 | 1.0416 | 0.0 | 87.05 Neigh | 0.03831 | 0.03831 | 0.03831 | 0.0 | 3.20 Comm | 0.029245 | 0.029245 | 0.029245 | 0.0 | 2.44 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.07 Other | | 0.08643 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27934 ave 27934 max 27934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27934 Ave neighs/atom = 240.81 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 : 422193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422193 -515.34696 -515.34696 89.126232 -454.13268 145.82794 575.68344 -515.34696 0 422200 -515.34809 -515.34809 -118.76093 -200.8534 -38.257513 -117.17189 -515.34809 0 422300 -515.34859 -515.34859 -10.247145 -23.338368 3.627014 -11.030081 -515.34859 0 422400 -515.34859 -515.34859 -0.052574507 4.1961433 -3.2962225 -1.0576443 -515.34859 0 422500 -515.34859 -515.34859 0.04485623 0.013109271 0.053720647 0.067738773 -515.34859 0 422600 -515.34859 -515.34859 3.368769e-05 -8.926959e-05 -0.00013345432 0.00032378698 -515.34859 0 422650 -515.34859 -515.34859 9.9111649e-07 1.4907007e-06 4.4127808e-07 1.0413707e-06 -515.34859 0 Loop time of 0.772035 on 1 procs for 457 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.346956791 -515.348590878 -515.348590878 Force two-norm initial, final = 0.617751 1.51188e-09 Force max component initial, final = 0.454801 1.17809e-09 Final line search alpha, max atom move = 1 1.17809e-09 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67303 | 0.67303 | 0.67303 | 0.0 | 87.18 Neigh | 0.025865 | 0.025865 | 0.025865 | 0.0 | 3.35 Comm | 0.018708 | 0.018708 | 0.018708 | 0.0 | 2.42 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.06 Other | | 0.0538 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27960 ave 27960 max 27960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27960 Ave neighs/atom = 241.034 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 : 422650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422650 -515.20563 -515.20563 137.96967 -434.54872 160.5299 687.92782 -515.20563 0 422700 -515.20777 -515.20777 -84.002178 -54.421505 -87.476065 -110.10896 -515.20777 0 422800 -515.20786 -515.20786 -0.86803265 2.0374138 -5.0125285 0.37101668 -515.20786 0 422900 -515.20786 -515.20786 0.01657593 0.042558252 -0.002961902 0.010131442 -515.20786 0 423000 -515.20786 -515.20786 -0.0037058976 -0.0045918396 -0.0051284655 -0.0013973878 -515.20786 0 423100 -515.20786 -515.20786 5.0928894e-09 3.7618705e-07 -4.3973813e-07 7.8829749e-08 -515.20786 0 423172 -515.20786 -515.20786 4.2599379e-08 4.4386988e-08 6.0410505e-08 2.3000644e-08 -515.20786 0 Loop time of 0.922074 on 1 procs for 522 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.205626861 -515.20786496 -515.20786496 Force two-norm initial, final = 0.686944 6.25727e-11 Force max component initial, final = 0.543541 4.77352e-11 Final line search alpha, max atom move = 1 4.77352e-11 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79538 | 0.79538 | 0.79538 | 0.0 | 86.26 Neigh | 0.037357 | 0.037357 | 0.037357 | 0.0 | 4.05 Comm | 0.022687 | 0.022687 | 0.022687 | 0.0 | 2.46 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.07 Other | | 0.06586 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27948 ave 27948 max 27948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27948 Ave neighs/atom = 240.931 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 : 423172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423172 -515.06381 -515.06381 188.10298 -363.44871 162.04584 765.71182 -515.06381 0 423200 -515.06627 -515.06627 1.7965468 -3.7613081 -4.0737717 13.22472 -515.06627 0 423300 -515.06648 -515.06648 0.55974093 -1.0225842 3.5235999 -0.8217929 -515.06648 0 423400 -515.06649 -515.06649 -0.016213105 0.73066638 -2.0199438 1.2406381 -515.06649 0 423500 -515.06649 -515.06649 0.0032775784 0.0027949222 0.0014361476 0.0056016655 -515.06649 0 423542 -515.06649 -515.06649 -0.0001965832 -0.00016644005 -0.00016684225 -0.00025646731 -515.06649 0 Loop time of 0.676442 on 1 procs for 370 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.063805686 -515.066485647 -515.066485647 Force two-norm initial, final = 0.715858 3.64559e-07 Force max component initial, final = 0.605107 2.02655e-07 Final line search alpha, max atom move = 1 2.02655e-07 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5715 | 0.5715 | 0.5715 | 0.0 | 84.49 Neigh | 0.039571 | 0.039571 | 0.039571 | 0.0 | 5.85 Comm | 0.01711 | 0.01711 | 0.01711 | 0.0 | 2.53 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.07 Other | | 0.04773 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27928 ave 27928 max 27928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27928 Ave neighs/atom = 240.759 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 : 423542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423542 -514.93218 -514.93218 229.23546 -259.55884 151.83141 795.43381 -514.93218 0 423600 -514.93492 -514.93492 11.229566 14.70445 -3.2718979 22.256145 -514.93492 0 423700 -514.935 -514.935 -1.0965397 7.73779 -6.7902006 -4.2372085 -514.935 0 423800 -514.935 -514.935 -0.071210029 0.2639023 -0.91635435 0.43882196 -514.935 0 423900 -514.935 -514.935 0.45632517 1.301097 0.071684424 -0.0038058755 -514.935 0 424000 -514.935 -514.935 0.048637548 0.042810171 0.095209179 0.0078932922 -514.935 0 424012 -514.935 -514.935 0.038053795 0.053709087 0.033610172 0.026842126 -514.935 0 Loop time of 0.822553 on 1 procs for 470 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.932183972 -514.935004826 -514.935004826 Force two-norm initial, final = 0.705587 5.48813e-05 Force max component initial, final = 0.628745 4.24708e-05 Final line search alpha, max atom move = 1 4.24708e-05 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70035 | 0.70035 | 0.70035 | 0.0 | 85.14 Neigh | 0.044208 | 0.044208 | 0.044208 | 0.0 | 5.37 Comm | 0.020535 | 0.020535 | 0.020535 | 0.0 | 2.50 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.07 Other | | 0.05678 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27937 ave 27937 max 27937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27937 Ave neighs/atom = 240.836 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 : 424012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424012 -514.81931 -514.81931 249.92135 -147.90073 131.06137 766.60341 -514.81931 0 424100 -514.82185 -514.82185 -13.51813 7.3328964 -58.636049 10.748762 -514.82185 0 424200 -514.82188 -514.82188 -0.21672459 -0.10185574 0.18905193 -0.73736997 -514.82188 0 424300 -514.82188 -514.82188 0.17461993 0.23656211 -0.55869559 0.84599327 -514.82188 0 424400 -514.82188 -514.82188 0.00070765339 0.00095391592 0.00090367697 0.00026536728 -514.82188 0 424413 -514.82188 -514.82188 0.0017661555 0.0013192393 0.0025487805 0.0014304467 -514.82188 0 Loop time of 0.748575 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 = -514.819311706 -514.821883905 -514.821883905 Force two-norm initial, final = 0.655988 2.54831e-06 Force max component initial, final = 0.606132 2.01586e-06 Final line search alpha, max atom move = 1 2.01586e-06 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63146 | 0.63146 | 0.63146 | 0.0 | 84.36 Neigh | 0.044627 | 0.044627 | 0.044627 | 0.0 | 5.96 Comm | 0.01884 | 0.01884 | 0.01884 | 0.0 | 2.52 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.07 Other | | 0.05303 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27913 ave 27913 max 27913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27913 Ave neighs/atom = 240.629 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 : 424413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424413 -514.73097 -514.73097 239.91899 -60.434907 102.06531 678.12657 -514.73097 0 424500 -514.73292 -514.73292 -0.33044383 -5.417968 -2.7012022 7.1278387 -514.73292 0 424600 -514.73293 -514.73293 -0.7179058 -1.7280971 0.69453919 -1.1201595 -514.73293 0 424700 -514.73293 -514.73293 -0.80958402 -1.7919494 0.55164194 -1.1884446 -514.73293 0 424800 -514.73293 -514.73293 -0.48827983 -0.42316984 -0.011696153 -1.0299735 -514.73293 0 424900 -514.73293 -514.73293 -0.12063386 -0.41638883 -0.34612357 0.40061084 -514.73293 0 425000 -514.73293 -514.73293 -0.09429016 -0.086510658 -0.16535231 -0.031007508 -514.73293 0 425100 -514.73293 -514.73293 -0.0026059054 -0.0042967622 -0.025590392 0.022069438 -514.73293 0 425200 -514.73293 -514.73293 -0.00011136947 -0.00012193247 -0.00020161047 -1.0565483e-05 -514.73293 0 425300 -514.73293 -514.73293 8.4712265e-09 -1.5196141e-07 -1.0655488e-08 1.8803058e-07 -514.73293 0 425337 -514.73293 -514.73293 -4.957683e-09 1.5802693e-09 -1.7610546e-09 -1.4692264e-08 -514.73293 0 Loop time of 1.598 on 1 procs for 924 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.730968779 -514.732930047 -514.732930047 Force two-norm initial, final = 0.568513 2.20403e-11 Force max component initial, final = 0.536346 1.16204e-11 Final line search alpha, max atom move = 1 1.16204e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.401 | 1.401 | 1.401 | 0.0 | 87.68 Neigh | 0.04077 | 0.04077 | 0.04077 | 0.0 | 2.55 Comm | 0.038705 | 0.038705 | 0.038705 | 0.0 | 2.42 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.01 Modify | 0.0010738 | 0.0010738 | 0.0010738 | 0.0 | 0.07 Other | | 0.1162 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27907 ave 27907 max 27907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27907 Ave neighs/atom = 240.578 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 : 425337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425337 -514.67034 -514.67034 197.12221 -14.047781 69.097398 536.31701 -514.67034 0 425400 -514.67146 -514.67146 -16.857345 -50.69865 -13.663877 13.790493 -514.67146 0 425500 -514.6715 -514.6715 -0.03983919 0.26707238 -1.1430652 0.75647528 -514.6715 0 425600 -514.6715 -514.6715 0.10921371 0.14958402 0.093697771 0.084359333 -514.6715 0 425700 -514.6715 -514.6715 0.00090675107 0.0010742339 0.00061917041 0.0010268489 -514.6715 0 425800 -514.6715 -514.6715 4.9239755e-07 1.2292739e-06 -5.6656673e-06 5.913586e-06 -514.6715 0 425900 -514.6715 -514.6715 2.6289538e-08 2.711428e-08 4.005222e-08 1.1702114e-08 -514.6715 0 425940 -514.6715 -514.6715 -9.2515226e-09 -1.5627841e-08 -4.772146e-09 -7.3545803e-09 -514.6715 0 Loop time of 1.05872 on 1 procs for 603 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.670341805 -514.671498995 -514.671498995 Force two-norm initial, final = 0.444159 1.67122e-11 Force max component initial, final = 0.424316 1.23672e-11 Final line search alpha, max atom move = 1 1.23672e-11 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91141 | 0.91141 | 0.91141 | 0.0 | 86.09 Neigh | 0.044155 | 0.044155 | 0.044155 | 0.0 | 4.17 Comm | 0.026195 | 0.026195 | 0.026195 | 0.0 | 2.47 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.06 Other | | 0.07614 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27899 ave 27899 max 27899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27899 Ave neighs/atom = 240.509 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 : 425940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425940 -514.63861 -514.63861 132.8545 4.6594974 36.656497 357.2475 -514.63861 0 426000 -514.63904 -514.63904 -10.659408 -26.869059 -6.3479654 1.2388014 -514.63904 0 426100 -514.63905 -514.63905 -0.093150877 -2.605023 0.52220084 1.8033696 -514.63905 0 426200 -514.63905 -514.63905 -0.54698326 -1.1514384 0.66087305 -1.1503844 -514.63905 0 426300 -514.63905 -514.63905 -0.19540431 0.37685182 -0.64247421 -0.32059053 -514.63905 0 426399 -514.63905 -514.63905 -0.0013461523 -0.0058244636 0.00034296681 0.00144304 -514.63905 0 Loop time of 0.801394 on 1 procs for 459 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.638609314 -514.639051594 -514.639051594 Force two-norm initial, final = 0.292046 5.63828e-06 Force max component initial, final = 0.282714 4.60999e-06 Final line search alpha, max atom move = 1 4.60999e-06 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69538 | 0.69538 | 0.69538 | 0.0 | 86.77 Neigh | 0.028141 | 0.028141 | 0.028141 | 0.0 | 3.51 Comm | 0.019636 | 0.019636 | 0.019636 | 0.0 | 2.45 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.07 Other | | 0.05756 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27903 ave 27903 max 27903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27903 Ave neighs/atom = 240.543 Neighbor list builds = 41 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 426399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426399 -514.63579 -514.63579 61.440137 17.168176 7.9680275 159.18421 -514.63579 0 426400 -514.6358 -514.6358 -31.760161 -43.230557 -48.23711 -3.812815 -514.6358 0 426500 -514.63585 -514.63585 3.5886894 1.1279019 4.2801451 5.3580212 -514.63585 0 426600 -514.63585 -514.63585 -1.1455905 -2.4746339 2.6333471 -3.5954846 -514.63585 0 426700 -514.63585 -514.63585 -0.18401435 0.85606987 -0.63519032 -0.77292261 -514.63585 0 426800 -514.63585 -514.63585 -0.018293367 0.31390078 -0.43895041 0.070169528 -514.63585 0 426900 -514.63585 -514.63585 0.0007682343 0.0059220837 -0.0028597063 -0.00075767454 -514.63585 0 426979 -514.63585 -514.63585 -5.4091689e-05 -0.00023871707 5.67814e-05 1.9660609e-05 -514.63585 0 Loop time of 0.95407 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 = -514.635794751 -514.635854748 -514.635854748 Force two-norm initial, final = 0.128568 2.36854e-07 Force max component initial, final = 0.125994 1.88955e-07 Final line search alpha, max atom move = 1 1.88955e-07 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85032 | 0.85032 | 0.85032 | 0.0 | 89.13 Neigh | 0.011009 | 0.011009 | 0.011009 | 0.0 | 1.15 Comm | 0.022308 | 0.022308 | 0.022308 | 0.0 | 2.34 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.07 Other | | 0.06965 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27909 ave 27909 max 27909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27909 Ave neighs/atom = 240.595 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 : 426979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426979 -514.66141 -514.66141 -16.612902 20.102608 -20.0366 -49.904715 -514.66141 0 427000 -514.66152 -514.66152 -1.8063472 9.3559713 -1.5340431 -13.24097 -514.66152 0 427100 -514.66153 -514.66153 2.8730806 -1.1939857 2.589704 7.2235235 -514.66153 0 427200 -514.66153 -514.66153 0.44684365 0.45766613 0.32564439 0.55722044 -514.66153 0 427300 -514.66153 -514.66153 0.78741551 1.7068534 0.045267475 0.61012561 -514.66153 0 427400 -514.66153 -514.66153 -0.24377395 -0.87043605 -0.17394654 0.31306075 -514.66153 0 427500 -514.66153 -514.66153 -0.029395981 -0.065507303 0.011247181 -0.03392782 -514.66153 0 427600 -514.66153 -514.66153 -2.2303444e-05 -3.1189166e-06 -2.916891e-05 -3.4622506e-05 -514.66153 0 427700 -514.66153 -514.66153 1.046002e-07 -6.497965e-07 -7.0037329e-07 1.6639704e-06 -514.66153 0 427789 -514.66153 -514.66153 6.0396104e-09 -2.4168262e-09 -4.7813942e-09 2.5317051e-08 -514.66153 0 Loop time of 1.39615 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 = -514.66141152 -514.66153274 -514.66153274 Force two-norm initial, final = 0.0687361 2.78126e-11 Force max component initial, final = 0.0395019 2.00394e-11 Final line search alpha, max atom move = 1 2.00394e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.248 | 1.248 | 1.248 | 0.0 | 89.39 Neigh | 0.009742 | 0.009742 | 0.009742 | 0.0 | 0.70 Comm | 0.032801 | 0.032801 | 0.032801 | 0.0 | 2.35 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00095153 | 0.00095153 | 0.00095153 | 0.0 | 0.07 Other | | 0.1045 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27905 ave 27905 max 27905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27905 Ave neighs/atom = 240.56 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 : 427789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427789 -514.71467 -514.71467 -99.212994 14.47884 -50.435971 -261.68185 -514.71467 0 427800 -514.71515 -514.71515 -16.168642 -41.833166 -14.795555 8.1227938 -514.71515 0 427900 -514.71528 -514.71528 -1.4237488 -0.15338906 -2.3394923 -1.7783649 -514.71528 0 428000 -514.71529 -514.71529 -0.34291946 -0.37753611 -0.46165415 -0.18956812 -514.71529 0 428100 -514.71529 -514.71529 -0.012331189 -0.062082671 -0.025991788 0.051080891 -514.71529 0 428178 -514.71529 -514.71529 0.013382581 0.010530925 0.010081353 0.019535465 -514.71529 0 Loop time of 0.724279 on 1 procs for 389 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.714665902 -514.715286421 -514.715286421 Force two-norm initial, final = 0.235343 1.96593e-05 Force max component initial, final = 0.207123 1.54623e-05 Final line search alpha, max atom move = 1 1.54623e-05 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59855 | 0.59855 | 0.59855 | 0.0 | 82.64 Neigh | 0.054975 | 0.054975 | 0.054975 | 0.0 | 7.59 Comm | 0.019124 | 0.019124 | 0.019124 | 0.0 | 2.64 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00048137 | 0.00048137 | 0.00048137 | 0.0 | 0.07 Other | | 0.05106 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 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 : 428178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428178 -514.7943 -514.7943 -168.98733 29.66555 -81.06458 -455.56296 -514.7943 0 428200 -514.79547 -514.79547 -28.590824 41.785165 -40.999578 -86.558059 -514.79547 0 428300 -514.79569 -514.79569 -9.2978536 1.0019965 -12.675982 -16.219576 -514.79569 0 428400 -514.79569 -514.79569 2.999057 1.5201398 4.5358346 2.9411967 -514.79569 0 428500 -514.79569 -514.79569 -0.81196597 -0.56718078 1.2287486 -3.0974657 -514.79569 0 428600 -514.79569 -514.79569 0.015672308 0.0030659614 -0.10658301 0.15053397 -514.79569 0 428700 -514.79569 -514.79569 0.00063028064 -0.003902824 0.0046001764 0.0011934896 -514.79569 0 428800 -514.79569 -514.79569 -4.5985396e-05 2.2293914e-06 -8.1798206e-06 -0.00013200576 -514.79569 0 428900 -514.79569 -514.79569 -2.2346414e-06 -2.3379219e-06 -2.7723918e-06 -1.5936106e-06 -514.79569 0 429000 -514.79569 -514.79569 4.6406799e-10 4.7669838e-09 5.2294948e-09 -8.6042746e-09 -514.79569 0 429011 -514.79569 -514.79569 7.451775e-09 3.1641401e-08 2.7719644e-08 -3.7005721e-08 -514.79569 0 Loop time of 1.44727 on 1 procs for 833 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.794295669 -514.795692243 -514.795692243 Force two-norm initial, final = 0.396579 4.46256e-11 Force max component initial, final = 0.360526 2.92855e-11 Final line search alpha, max atom move = 1 2.92855e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2394 | 1.2394 | 1.2394 | 0.0 | 85.64 Neigh | 0.067401 | 0.067401 | 0.067401 | 0.0 | 4.66 Comm | 0.036232 | 0.036232 | 0.036232 | 0.0 | 2.50 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.02 Modify | 0.00097919 | 0.00097919 | 0.00097919 | 0.0 | 0.07 Other | | 0.103 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27937 ave 27937 max 27937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27937 Ave neighs/atom = 240.836 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 : 429011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429011 -514.89793 -514.89793 -211.07574 86.414386 -108.8791 -610.76251 -514.89793 0 429100 -514.90005 -514.90005 -12.213467 -18.457725 -19.455546 1.2728713 -514.90005 0 429200 -514.90009 -514.90009 -3.6395239 -0.64315605 -8.3885096 -1.8869061 -514.90009 0 429300 -514.90009 -514.90009 -0.26838289 -0.12446796 0.032311339 -0.71299207 -514.90009 0 429400 -514.90009 -514.90009 0.11749254 0.27793532 -0.47775357 0.55229587 -514.90009 0 429500 -514.90009 -514.90009 0.0019162826 0.0021614597 0.007897078 -0.00430969 -514.90009 0 429578 -514.90009 -514.90009 9.0434901e-06 5.7785295e-07 -7.7034532e-05 0.00010358715 -514.90009 0 Loop time of 0.942776 on 1 procs for 567 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.897927311 -514.900094166 -514.900094166 Force two-norm initial, final = 0.529479 2.22299e-07 Force max component initial, final = 0.483232 8.19585e-08 Final line search alpha, max atom move = 1 8.19585e-08 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80123 | 0.80123 | 0.80123 | 0.0 | 84.99 Neigh | 0.052509 | 0.052509 | 0.052509 | 0.0 | 5.57 Comm | 0.023951 | 0.023951 | 0.023951 | 0.0 | 2.54 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.06 Other | | 0.06436 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27962 ave 27962 max 27962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27962 Ave neighs/atom = 241.052 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 : 429578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429578 -515.02114 -515.02114 -224.5279 171.72379 -130.74851 -714.55899 -515.02114 0 429600 -515.02348 -515.02348 164.3218 309.44611 59.108137 124.41117 -515.02348 0 429700 -515.0238 -515.0238 -16.530376 -26.590831 -5.2357913 -17.764506 -515.0238 0 429800 -515.02382 -515.02382 1.8942104 3.5993332 0.31692775 1.7663704 -515.02382 0 429900 -515.02382 -515.02382 2.3275546 2.4461212 -0.41624513 4.9527877 -515.02382 0 430000 -515.02382 -515.02382 0.047559399 0.055857785 0.03167159 0.055148822 -515.02382 0 430100 -515.02382 -515.02382 0.00082062913 0.002526939 -0.0049672779 0.0049022263 -515.02382 0 430192 -515.02382 -515.02382 0.00011141313 0.00010809501 0.00012560058 0.00010054379 -515.02382 0 Loop time of 1.07428 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 = -515.021140128 -515.023821726 -515.023821726 Force two-norm initial, final = 0.626315 1.86984e-07 Force max component initial, final = 0.565194 9.93206e-08 Final line search alpha, max atom move = 1 9.93206e-08 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91563 | 0.91563 | 0.91563 | 0.0 | 85.23 Neigh | 0.053708 | 0.053708 | 0.053708 | 0.0 | 5.00 Comm | 0.027132 | 0.027132 | 0.027132 | 0.0 | 2.53 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.06 Other | | 0.07696 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27966 ave 27966 max 27966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27966 Ave neighs/atom = 241.086 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 : 430192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430192 -515.15686 -515.15686 -214.91867 263.44545 -144.85702 -763.34443 -515.15686 0 430200 -515.15867 -515.15867 146.9381 262.24047 304.85341 -126.27959 -515.15867 0 430300 -515.15967 -515.15967 -3.3346755 -2.3854644 3.8595209 -11.478083 -515.15967 0 430400 -515.15968 -515.15968 2.233344 3.7678666 1.117168 1.8149974 -515.15968 0 430500 -515.15968 -515.15968 0.17562434 0.13215228 0.033572057 0.36114869 -515.15968 0 430595 -515.15968 -515.15968 0.033096916 0.018609709 0.038990179 0.04169086 -515.15968 0 Loop time of 0.752583 on 1 procs for 403 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.156864001 -515.159683108 -515.159683108 Force two-norm initial, final = 0.684028 0.000114521 Force max component initial, final = 0.603606 3.29692e-05 Final line search alpha, max atom move = 1 3.29692e-05 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61677 | 0.61677 | 0.61677 | 0.0 | 81.95 Neigh | 0.061552 | 0.061552 | 0.061552 | 0.0 | 8.18 Comm | 0.02012 | 0.02012 | 0.02012 | 0.0 | 2.67 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.06 Other | | 0.05357 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27963 ave 27963 max 27963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27963 Ave neighs/atom = 241.06 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 : 430595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430595 -515.29567 -515.29567 -189.78806 341.54067 -151.09179 -759.81306 -515.29567 0 430600 -515.29727 -515.29727 -217.84802 -23.509665 -249.8035 -380.23091 -515.29727 0 430700 -515.29824 -515.29824 6.6682004 5.4880333 8.0298738 6.486694 -515.29824 0 430800 -515.29826 -515.29826 2.2023085 -1.8807916 5.0678787 3.4198383 -515.29826 0 430900 -515.29826 -515.29826 0.039349984 0.11548604 0.023383639 -0.020819729 -515.29826 0 431000 -515.29826 -515.29826 -0.0032242568 -0.0039571218 -0.0041514847 -0.0015641641 -515.29826 0 431051 -515.29826 -515.29826 -0.00043656729 0.0013441671 -0.0018675884 -0.00078628054 -515.29826 0 Loop time of 0.808892 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 = -515.2956741 -515.298259335 -515.298259335 Force two-norm initial, final = 0.701369 1.96037e-06 Force max component initial, final = 0.600652 1.47615e-06 Final line search alpha, max atom move = 1 1.47615e-06 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68646 | 0.68646 | 0.68646 | 0.0 | 84.86 Neigh | 0.043769 | 0.043769 | 0.043769 | 0.0 | 5.41 Comm | 0.020484 | 0.020484 | 0.020484 | 0.0 | 2.53 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.07 Other | | 0.05753 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27947 ave 27947 max 27947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27947 Ave neighs/atom = 240.922 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 : 431051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431051 -515.42663 -515.42663 -154.45474 387.97977 -147.13349 -704.21049 -515.42663 0 431100 -515.42852 -515.42852 -13.299522 10.029695 -128.8041 78.875839 -515.42852 0 431200 -515.42869 -515.42869 -0.33617472 0.45854861 -0.57490503 -0.89216774 -515.42869 0 431300 -515.42869 -515.42869 0.20592625 0.80267759 0.11674353 -0.30164237 -515.42869 0 431400 -515.42869 -515.42869 0.02179735 0.13411112 -0.18241503 0.11369596 -515.42869 0 431500 -515.42869 -515.42869 7.1907864e-05 0.014108457 -0.0065271501 -0.0073655828 -515.42869 0 431550 -515.42869 -515.42869 0.00021158078 0.0018240365 -0.0021390148 0.00094972065 -515.42869 0 Loop time of 0.922012 on 1 procs for 499 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.426633283 -515.428690869 -515.428690869 Force two-norm initial, final = 0.67274 2.36738e-06 Force max component initial, final = 0.55657 1.69041e-06 Final line search alpha, max atom move = 1 1.69041e-06 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77545 | 0.77545 | 0.77545 | 0.0 | 84.10 Neigh | 0.055763 | 0.055763 | 0.055763 | 0.0 | 6.05 Comm | 0.023933 | 0.023933 | 0.023933 | 0.0 | 2.60 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.07 Other | | 0.0661 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27945 ave 27945 max 27945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27945 Ave neighs/atom = 240.905 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 : 431550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431550 -515.53837 -515.53837 -113.7792 388.70043 -131.21502 -598.82302 -515.53837 0 431600 -515.53962 -515.53962 -25.393757 0.68231914 -58.592428 -18.271163 -515.53962 0 431700 -515.53974 -515.53974 -12.402932 -14.441159 -7.6389418 -15.128695 -515.53974 0 431800 -515.53974 -515.53974 1.6122827 -0.29632984 3.2549074 1.8782705 -515.53974 0 431900 -515.53974 -515.53974 0.17581663 0.20467673 0.09812744 0.22464573 -515.53974 0 432000 -515.53974 -515.53974 -0.21596442 -0.42789491 -0.21129973 -0.0086986259 -515.53974 0 432100 -515.53974 -515.53974 0.00013046031 -0.0020681613 0.00056098668 0.0018985556 -515.53974 0 432200 -515.53974 -515.53974 2.8282034e-05 -3.5629408e-05 3.4479307e-05 8.5996204e-05 -515.53974 0 432300 -515.53974 -515.53974 -7.7613334e-08 7.0211334e-07 -7.3319145e-07 -2.0176189e-07 -515.53974 0 432358 -515.53974 -515.53974 1.7050773e-07 4.8293735e-08 2.8774838e-07 1.7548108e-07 -515.53974 0 Loop time of 1.42898 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 = -515.538368656 -515.539742667 -515.539742667 Force two-norm initial, final = 0.593569 2.70101e-10 Force max component initial, final = 0.473193 2.27372e-10 Final line search alpha, max atom move = 1 2.27372e-10 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2294 | 1.2294 | 1.2294 | 0.0 | 86.03 Neigh | 0.059063 | 0.059063 | 0.059063 | 0.0 | 4.13 Comm | 0.03587 | 0.03587 | 0.03587 | 0.0 | 2.51 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00093484 | 0.00093484 | 0.00093484 | 0.0 | 0.07 Other | | 0.1035 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27945 ave 27945 max 27945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27945 Ave neighs/atom = 240.905 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 : 432358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432358 -515.62042 -515.62042 -76.278615 332.23767 -107.87968 -453.19384 -515.62042 0 432400 -515.6211 -515.6211 -4.2212021 -11.948606 0.088356694 -0.80335677 -515.6211 0 432500 -515.62113 -515.62113 -5.1404622 -8.426687 -2.9318161 -4.0628835 -515.62113 0 432600 -515.62113 -515.62113 0.068773734 -0.071856292 0.23559318 0.042584319 -515.62113 0 432700 -515.62113 -515.62113 0.011292993 0.0020990138 0.029362364 0.0024176015 -515.62113 0 432800 -515.62113 -515.62113 6.5058899e-05 0.00022835866 -0.00098111036 0.00094792841 -515.62113 0 432900 -515.62113 -515.62113 4.2411438e-08 -2.5513299e-06 -1.5504894e-06 4.2290536e-06 -515.62113 0 433000 -515.62113 -515.62113 -1.0353429e-07 -6.9933334e-07 2.9807778e-07 9.0652703e-08 -515.62113 0 433030 -515.62113 -515.62113 -4.9612223e-09 1.5711343e-07 6.8656715e-08 -2.4065381e-07 -515.62113 0 Loop time of 1.15475 on 1 procs for 672 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.620419475 -515.621131884 -515.621131884 Force two-norm initial, final = 0.464707 2.35488e-10 Force max component initial, final = 0.35807 1.90163e-10 Final line search alpha, max atom move = 1 1.90163e-10 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0136 | 1.0136 | 1.0136 | 0.0 | 87.78 Neigh | 0.026075 | 0.026075 | 0.026075 | 0.0 | 2.26 Comm | 0.028083 | 0.028083 | 0.028083 | 0.0 | 2.43 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.06 Other | | 0.08605 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27936 ave 27936 max 27936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27936 Ave neighs/atom = 240.828 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 : 433030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433030 -515.66463 -515.66463 -45.612319 221.82914 -80.288565 -278.37754 -515.66463 0 433100 -515.66485 -515.66485 39.677032 45.450844 16.621796 56.958457 -515.66485 0 433200 -515.66485 -515.66485 -0.063680086 -0.15164933 -0.35882232 0.31943139 -515.66485 0 433300 -515.66485 -515.66485 0.081506703 0.053199197 0.0026786291 0.18864228 -515.66485 0 433400 -515.66485 -515.66485 -0.028508783 0.037532991 -0.073239885 -0.049819454 -515.66485 0 433402 -515.66485 -515.66485 -0.060702124 -0.18881078 0.030253176 -0.02354877 -515.66485 0 Loop time of 0.645066 on 1 procs for 372 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.664628224 -515.664854614 -515.664854614 Force two-norm initial, final = 0.293724 0.000168256 Force max component initial, final = 0.219929 0.000149142 Final line search alpha, max atom move = 1 0.000149142 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56321 | 0.56321 | 0.56321 | 0.0 | 87.31 Neigh | 0.01743 | 0.01743 | 0.01743 | 0.0 | 2.70 Comm | 0.015856 | 0.015856 | 0.015856 | 0.0 | 2.46 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00040936 | 0.00040936 | 0.00040936 | 0.0 | 0.06 Other | | 0.04806 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27942 ave 27942 max 27942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27942 Ave neighs/atom = 240.879 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 : 433402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433402 -515.66611 -515.66611 -18.987863 75.420992 -48.180875 -84.203704 -515.66611 0 433500 -515.66613 -515.66613 -1.8434458 -2.1050296 2.4112193 -5.8365272 -515.66613 0 433600 -515.66613 -515.66613 -2.4701451 -2.2554458 -3.347247 -1.8077426 -515.66613 0 433700 -515.66613 -515.66613 0.59015678 0.93811789 0.55201359 0.28033887 -515.66613 0 433800 -515.66613 -515.66613 -0.0019391715 -0.040302712 -0.0089233254 0.043408522 -515.66613 0 433900 -515.66613 -515.66613 -2.603471e-05 2.1048098e-05 -5.0059642e-05 -4.9092586e-05 -515.66613 0 434000 -515.66613 -515.66613 6.4020518e-07 7.3389876e-07 4.4900507e-07 7.3771171e-07 -515.66613 0 434014 -515.66613 -515.66613 1.4973259e-08 -9.4845596e-07 9.7704207e-07 1.6333663e-08 -515.66613 0 Loop time of 1.01171 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 = -515.666111999 -515.666134151 -515.666134151 Force two-norm initial, final = 0.0987783 1.09032e-09 Force max component initial, final = 0.0665212 7.71873e-10 Final line search alpha, max atom move = 1 7.71873e-10 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90067 | 0.90067 | 0.90067 | 0.0 | 89.02 Neigh | 0.010322 | 0.010322 | 0.010322 | 0.0 | 1.02 Comm | 0.02413 | 0.02413 | 0.02413 | 0.0 | 2.39 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.07 Other | | 0.07568 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27932 ave 27932 max 27932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27932 Ave neighs/atom = 240.793 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 : 434014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434014 -515.62383 -515.62383 7.1124879 -83.306297 -12.998316 117.64208 -515.62383 0 434100 -515.62398 -515.62398 0.77068947 0.83048628 -6.2675427 7.7491249 -515.62398 0 434200 -515.62398 -515.62398 0.85952408 1.4888447 0.023212334 1.0665152 -515.62398 0 434300 -515.62398 -515.62398 0.002567783 0.00060169127 -0.0024797708 0.0095814284 -515.62398 0 434400 -515.62398 -515.62398 -1.0190777e-05 -0.00030403488 -0.00031134576 0.00058480831 -515.62398 0 434500 -515.62398 -515.62398 -2.6757647e-07 -2.3387879e-07 -2.0509802e-07 -3.6375258e-07 -515.62398 0 434600 -515.62398 -515.62398 1.2021708e-08 2.7178492e-08 4.1862278e-09 4.7004043e-09 -515.62398 0 434621 -515.62398 -515.62398 -2.8135258e-08 3.5785744e-09 -6.3973126e-08 -2.4011224e-08 -515.62398 0 Loop time of 1.00056 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 = -515.623830011 -515.623982137 -515.623982137 Force two-norm initial, final = 0.130719 5.41357e-11 Force max component initial, final = 0.0929363 5.05386e-11 Final line search alpha, max atom move = 1 5.05386e-11 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89412 | 0.89412 | 0.89412 | 0.0 | 89.36 Neigh | 0.006222 | 0.006222 | 0.006222 | 0.0 | 0.62 Comm | 0.024223 | 0.024223 | 0.024223 | 0.0 | 2.42 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.07 Other | | 0.07515 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27932 ave 27932 max 27932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27932 Ave neighs/atom = 240.793 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 434621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434621 -515.54071 -515.54071 34.739371 -231.0876 22.613908 312.69181 -515.54071 0 434700 -515.5413 -515.5413 4.3248126 3.7497993 3.4411278 5.7835107 -515.5413 0 434800 -515.54131 -515.54131 -0.38931708 -0.40393305 -0.4521239 -0.3118943 -515.54131 0 434900 -515.54131 -515.54131 -0.54730605 -0.28782711 -0.53348305 -0.820608 -515.54131 0 435000 -515.54131 -515.54131 0.018188612 0.039039906 0.035178298 -0.019652367 -515.54131 0 435042 -515.54131 -515.54131 0.0059933084 -0.00067110717 0.0098913237 0.0087597088 -515.54131 0 Loop time of 0.716119 on 1 procs for 421 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.540708332 -515.541307961 -515.541307961 Force two-norm initial, final = 0.329068 2.63782e-05 Force max component initial, final = 0.247028 8.11602e-06 Final line search alpha, max atom move = 1 8.11602e-06 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62517 | 0.62517 | 0.62517 | 0.0 | 87.30 Neigh | 0.020589 | 0.020589 | 0.020589 | 0.0 | 2.88 Comm | 0.01754 | 0.01754 | 0.01754 | 0.0 | 2.45 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.06 Other | | 0.05223 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27937 ave 27937 max 27937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27937 Ave neighs/atom = 240.836 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 : 435042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435042 -515.42328 -515.42328 66.566451 -345.20217 56.195882 488.70564 -515.42328 0 435100 -515.42453 -515.42453 -8.1077245 -11.208268 -4.6073901 -8.5075153 -515.42453 0 435200 -515.42456 -515.42456 -2.2987228 -1.7803184 -0.51675117 -4.5990989 -515.42456 0 435300 -515.42456 -515.42456 0.14165718 -0.068953282 0.62849423 -0.13456939 -515.42456 0 435400 -515.42456 -515.42456 0.16355979 0.58678348 -0.19826831 0.10216421 -515.42456 0 435500 -515.42456 -515.42456 -0.00010165528 -0.00011755414 -0.00011981406 -6.7597648e-05 -515.42456 0 435600 -515.42456 -515.42456 1.6087403e-05 2.0419511e-05 1.6138667e-05 1.1704032e-05 -515.42456 0 435700 -515.42456 -515.42456 1.9992979e-07 1.4938575e-07 3.7724724e-07 7.3156374e-08 -515.42456 0 435724 -515.42456 -515.42456 -4.8345926e-09 -9.2493698e-09 -5.4359261e-09 1.8151823e-10 -515.42456 0 Loop time of 1.14282 on 1 procs for 682 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.423280357 -515.424563398 -515.424563398 Force two-norm initial, final = 0.502532 1.26293e-11 Force max component initial, final = 0.386101 7.30952e-12 Final line search alpha, max atom move = 1 7.30952e-12 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0017 | 1.0017 | 1.0017 | 0.0 | 87.65 Neigh | 0.02909 | 0.02909 | 0.02909 | 0.0 | 2.55 Comm | 0.028023 | 0.028023 | 0.028023 | 0.0 | 2.45 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.07 Other | | 0.08313 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27937 ave 27937 max 27937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27937 Ave neighs/atom = 240.836 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 : 435724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435724 -515.28097 -515.28097 106.9456 -405.63082 86.873339 639.59427 -515.28097 0 435800 -515.28304 -515.28304 -2.4040548 -1.6267698 -0.7302991 -4.8550955 -515.28304 0 435900 -515.28305 -515.28305 -0.27082165 -0.6581203 -0.82796685 0.6736222 -515.28305 0 436000 -515.28305 -515.28305 0.18538057 1.3456733 -0.76538721 -0.024144368 -515.28305 0 436024 -515.28305 -515.28305 0.018929189 -0.0071020472 0.080458229 -0.016568615 -515.28305 0 Loop time of 0.509709 on 1 procs for 300 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.280966901 -515.283053038 -515.283053038 Force two-norm initial, final = 0.635976 8.6279e-05 Force max component initial, final = 0.505358 6.35759e-05 Final line search alpha, max atom move = 1 6.35759e-05 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4317 | 0.4317 | 0.4317 | 0.0 | 84.70 Neigh | 0.02918 | 0.02918 | 0.02918 | 0.0 | 5.72 Comm | 0.013014 | 0.013014 | 0.013014 | 0.0 | 2.55 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.01 Modify | 0.00034332 | 0.00034332 | 0.00034332 | 0.0 | 0.07 Other | | 0.0354 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27929 ave 27929 max 27929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27929 Ave neighs/atom = 240.767 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 : 436024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436024 -515.19813 -515.19813 160.36892 61.466464 -115.92784 535.56814 -515.19813 0 436100 -515.19916 -515.19916 6.886024 -9.858836 23.293346 7.2235615 -515.19916 0 436200 -515.19917 -515.19917 1.3222488 1.245931 2.0565918 0.66422361 -515.19917 0 436300 -515.19917 -515.19917 0.64413756 0.37966643 0.26929402 1.2834522 -515.19917 0 436400 -515.19917 -515.19917 0.0079964952 -0.0080981599 0.01806585 0.014021796 -515.19917 0 436458 -515.19917 -515.19917 0.017130711 0.017502884 0.022280503 0.011608747 -515.19917 0 Loop time of 0.797692 on 1 procs for 434 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.198128124 -515.199170236 -515.199170236 Force two-norm initial, final = 0.454867 2.84231e-05 Force max component initial, final = 0.423228 1.76107e-05 Final line search alpha, max atom move = 1 1.76107e-05 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68728 | 0.68728 | 0.68728 | 0.0 | 86.16 Neigh | 0.031049 | 0.031049 | 0.031049 | 0.0 | 3.89 Comm | 0.01981 | 0.01981 | 0.01981 | 0.0 | 2.48 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.06 Other | | 0.05894 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27945 ave 27945 max 27945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27945 Ave neighs/atom = 240.905 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 : 436458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436458 -515.02945 -515.02945 190.96396 -367.54237 92.87982 847.55442 -515.02945 0 436500 -515.03284 -515.03284 4.6468713 5.370222 9.6759316 -1.1055399 -515.03284 0 436600 -515.03308 -515.03308 -0.60935897 -17.908814 3.3030253 12.777712 -515.03308 0 436700 -515.03308 -515.03308 -0.00058144748 0.03153698 0.11652092 -0.14980224 -515.03308 0 436800 -515.03308 -515.03308 0.057849659 0.18975316 0.074308007 -0.090512194 -515.03308 0 436900 -515.03308 -515.03308 -0.0012831525 -0.0017513 -0.0016991462 -0.00039901138 -515.03308 0 437000 -515.03308 -515.03308 -7.6851614e-07 -2.0912831e-07 -1.2749798e-06 -8.2144034e-07 -515.03308 0 437082 -515.03308 -515.03308 4.6811874e-09 1.1776193e-08 1.4887425e-10 2.1184948e-09 -515.03308 0 Loop time of 1.11629 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 = -515.029448287 -515.033084136 -515.033084136 Force two-norm initial, final = 0.777493 1.24308e-11 Force max component initial, final = 0.669881 9.31191e-12 Final line search alpha, max atom move = 1 9.31191e-12 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94447 | 0.94447 | 0.94447 | 0.0 | 84.61 Neigh | 0.062247 | 0.062247 | 0.062247 | 0.0 | 5.58 Comm | 0.028528 | 0.028528 | 0.028528 | 0.0 | 2.56 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 0.06 Other | | 0.08017 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27929 ave 27929 max 27929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27929 Ave neighs/atom = 240.767 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 : 437082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437082 -514.8643 -514.8643 246.31395 -301.01976 108.5875 931.3741 -514.8643 0 437100 -514.86799 -514.86799 173.02496 328.71476 -57.836017 248.19612 -514.86799 0 437200 -514.86865 -514.86865 -1.0463011 -0.42268042 -0.88340052 -1.8328225 -514.86865 0 437300 -514.86865 -514.86865 0.22392241 0.48038205 -0.24386105 0.43524622 -514.86865 0 437400 -514.86865 -514.86865 -0.21060601 -0.19737213 -0.23884864 -0.19559726 -514.86865 0 437500 -514.86865 -514.86865 -0.0011952513 0.0016332342 0.0017255494 -0.0069445374 -514.86865 0 437600 -514.86865 -514.86865 -4.2866606e-06 -8.8892679e-06 -6.766196e-06 2.795482e-06 -514.86865 0 437700 -514.86865 -514.86865 2.9946545e-07 1.2769709e-07 7.9789831e-07 -2.7199042e-08 -514.86865 0 437800 -514.86865 -514.86865 1.1924511e-08 1.1062147e-08 2.6869839e-08 -2.1584519e-09 -514.86865 0 437828 -514.86865 -514.86865 -4.6571487e-08 -6.1178161e-08 -4.9418715e-08 -2.9117585e-08 -514.86865 0 Loop time of 1.26805 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 = -514.864302592 -514.868649489 -514.868649489 Force two-norm initial, final = 0.823772 6.706e-11 Force max component initial, final = 0.736329 4.83911e-11 Final line search alpha, max atom move = 1 4.83911e-11 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.099 | 1.099 | 1.099 | 0.0 | 86.67 Neigh | 0.044585 | 0.044585 | 0.044585 | 0.0 | 3.52 Comm | 0.031092 | 0.031092 | 0.031092 | 0.0 | 2.45 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.02 Modify | 0.00089121 | 0.00089121 | 0.00089121 | 0.0 | 0.07 Other | | 0.09224 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27921 ave 27921 max 27921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27921 Ave neighs/atom = 240.698 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 : 437828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437828 -514.71238 -514.71238 289.20024 -201.69726 109.81033 959.48765 -514.71238 0 437900 -514.71696 -514.71696 -103.78738 -113.96493 -121.78902 -75.608184 -514.71696 0 438000 -514.717 -514.717 -10.746949 -10.874457 -8.4666272 -12.899762 -514.717 0 438100 -514.717 -514.717 0.70333375 0.35348749 1.3449289 0.41158484 -514.717 0 438169 -514.717 -514.717 -0.012021858 -0.014432818 -0.013217416 -0.0084153404 -514.717 0 Loop time of 0.607704 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 = -514.712379116 -514.71700348 -514.71700348 Force two-norm initial, final = 0.824011 3.29328e-05 Force max component initial, final = 0.758824 1.14203e-05 Final line search alpha, max atom move = 1 1.14203e-05 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48598 | 0.48598 | 0.48598 | 0.0 | 79.97 Neigh | 0.06507 | 0.06507 | 0.06507 | 0.0 | 10.71 Comm | 0.016439 | 0.016439 | 0.016439 | 0.0 | 2.71 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.06 Other | | 0.03977 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27917 ave 27917 max 27917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27917 Ave neighs/atom = 240.664 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 : 438169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438169 -514.58247 -514.58247 308.23723 -94.866272 98.404923 921.17305 -514.58247 0 438200 -514.58628 -514.58628 321.89652 501.72875 354.45877 109.50205 -514.58628 0 438300 -514.58678 -514.58678 -4.0028483 4.4355382 -8.2873221 -8.1567611 -514.58678 0 438400 -514.58679 -514.58679 0.27835399 0.24043816 0.48857398 0.10604984 -514.58679 0 438500 -514.58679 -514.58679 0.016937732 0.024630505 -0.00056597084 0.026748661 -514.58679 0 438563 -514.58679 -514.58679 -0.0086581857 -0.010681957 -0.0087604707 -0.0065321299 -514.58679 0 Loop time of 0.724115 on 1 procs for 394 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.582470924 -514.586787105 -514.586787105 Force two-norm initial, final = 0.776162 1.22846e-05 Force max component initial, final = 0.728834 8.45576e-06 Final line search alpha, max atom move = 1 8.45576e-06 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61339 | 0.61339 | 0.61339 | 0.0 | 84.71 Neigh | 0.039671 | 0.039671 | 0.039671 | 0.0 | 5.48 Comm | 0.018632 | 0.018632 | 0.018632 | 0.0 | 2.57 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.06 Other | | 0.05187 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27866 ave 27866 max 27866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27866 Ave neighs/atom = 240.224 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 : 438563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438563 -514.48 -514.48 296.93881 -5.4569943 78.815515 817.45791 -514.48 0 438600 -514.48319 -514.48319 3.0002368 7.0036686 12.852803 -10.855761 -514.48319 0 438700 -514.48344 -514.48344 0.43817193 4.8787904 -5.9489663 2.3846916 -514.48344 0 438800 -514.48344 -514.48344 0.73057505 -0.15884531 0.58937876 1.7611917 -514.48344 0 438900 -514.48344 -514.48344 0.30523907 0.45641383 -0.78489725 1.2442006 -514.48344 0 439000 -514.48344 -514.48344 -0.46684423 -0.59579341 -0.24937005 -0.55536924 -514.48344 0 439100 -514.48344 -514.48344 -0.0021841309 0.0014449697 -0.0040145794 -0.0039827831 -514.48344 0 439200 -514.48344 -514.48344 -5.8610859e-05 -5.4078444e-05 1.169518e-05 -0.00013344931 -514.48344 0 439300 -514.48344 -514.48344 -7.4751917e-09 -2.7287593e-07 2.8822104e-07 -3.777068e-08 -514.48344 0 439348 -514.48344 -514.48344 -8.3821563e-08 -8.927933e-08 -9.866324e-08 -6.3522118e-08 -514.48344 0 Loop time of 1.37681 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 = -514.480000245 -514.483441715 -514.483441715 Force two-norm initial, final = 0.682454 1.31906e-10 Force max component initial, final = 0.647076 7.81347e-11 Final line search alpha, max atom move = 1 7.81347e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1967 | 1.1967 | 1.1967 | 0.0 | 86.92 Neigh | 0.045342 | 0.045342 | 0.045342 | 0.0 | 3.29 Comm | 0.033813 | 0.033813 | 0.033813 | 0.0 | 2.46 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.02 Modify | 0.00091052 | 0.00091052 | 0.00091052 | 0.0 | 0.07 Other | | 0.0998 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27862 ave 27862 max 27862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27862 Ave neighs/atom = 240.19 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 439348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439348 -514.40723 -514.40723 250.15012 40.817337 55.807978 653.82504 -514.40723 0 439400 -514.4093 -514.4093 58.849599 -109.90431 241.11857 45.334537 -514.4093 0 439500 -514.40942 -514.40942 9.7375439 14.816141 24.746101 -10.34961 -514.40942 0 439600 -514.40943 -514.40943 1.604121 4.0474603 0.76571589 -0.00081303787 -514.40943 0 439700 -514.40943 -514.40943 1.2881797 0.98653761 2.7610973 0.11690428 -514.40943 0 439800 -514.40943 -514.40943 0.0027067014 -0.0056535981 -0.020619896 0.034393598 -514.40943 0 439900 -514.40943 -514.40943 0.0021741148 0.0020454912 0.0036098425 0.00086701067 -514.40943 0 440000 -514.40943 -514.40943 -0.0010092683 -0.0010361825 -0.0008381095 -0.0011535129 -514.40943 0 440100 -514.40943 -514.40943 -6.4795244e-06 -6.4520886e-06 -6.3508072e-06 -6.6356773e-06 -514.40943 0 440193 -514.40943 -514.40943 -1.8297666e-08 -6.3990258e-08 9.4360015e-08 -8.5262756e-08 -514.40943 0 Loop time of 1.46404 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 = -514.40722978 -514.409431047 -514.409431047 Force two-norm initial, final = 0.544227 1.16766e-10 Force max component initial, final = 0.517787 7.47572e-11 Final line search alpha, max atom move = 1 7.47572e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2667 | 1.2667 | 1.2667 | 0.0 | 86.52 Neigh | 0.053515 | 0.053515 | 0.053515 | 0.0 | 3.66 Comm | 0.035807 | 0.035807 | 0.035807 | 0.0 | 2.45 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.01 Modify | 0.0010169 | 0.0010169 | 0.0010169 | 0.0 | 0.07 Other | | 0.1067 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27844 ave 27844 max 27844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27844 Ave neighs/atom = 240.034 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 : 440193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440193 -514.36425 -514.36425 175.06589 47.659934 32.335478 445.20226 -514.36425 0 440200 -514.36473 -514.36473 -15.737718 -75.242221 -79.585615 107.61468 -514.36473 0 440300 -514.36523 -514.36523 1.6637096 1.8693199 1.6945396 1.4272695 -514.36523 0 440400 -514.36524 -514.36524 0.33537242 0.52778625 0.231963 0.246368 -514.36524 0 440500 -514.36524 -514.36524 0.0006662744 -0.074223086 0.039048953 0.037172955 -514.36524 0 440600 -514.36524 -514.36524 0.00050093954 0.00071362057 0.00084532498 -5.6126937e-05 -514.36524 0 440700 -514.36524 -514.36524 2.7395936e-06 2.9325418e-06 3.0135849e-06 2.2726541e-06 -514.36524 0 440800 -514.36524 -514.36524 -1.9277171e-08 -8.0666939e-10 -2.2118957e-08 -3.4905887e-08 -514.36524 0 440900 -514.36524 -514.36524 9.3608292e-09 3.8903155e-08 -2.5148885e-08 1.4328217e-08 -514.36524 0 440924 -514.36524 -514.36524 4.443615e-09 3.1539625e-09 1.2383761e-09 8.9385066e-09 -514.36524 0 Loop time of 1.29477 on 1 procs for 731 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.36425173 -514.365235356 -514.365235356 Force two-norm initial, final = 0.369561 9.4636e-12 Force max component initial, final = 0.35271 7.08167e-12 Final line search alpha, max atom move = 1 7.08167e-12 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1252 | 1.1252 | 1.1252 | 0.0 | 86.90 Neigh | 0.042846 | 0.042846 | 0.042846 | 0.0 | 3.31 Comm | 0.031559 | 0.031559 | 0.031559 | 0.0 | 2.44 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.00087857 | 0.00087857 | 0.00087857 | 0.0 | 0.07 Other | | 0.09412 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27853 ave 27853 max 27853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27853 Ave neighs/atom = 240.112 Neighbor list builds = 59 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 440924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440924 -514.35032 -514.35032 84.593725 32.069211 10.72687 210.98509 -514.35032 0 441000 -514.35051 -514.35051 0.26598289 -6.6789061 0.8374721 6.6393827 -514.35051 0 441100 -514.35051 -514.35051 0.72297967 -0.30051262 0.82226593 1.6471857 -514.35051 0 441200 -514.35051 -514.35051 -0.27091845 -0.1383769 0.10820568 -0.78258412 -514.35051 0 441300 -514.35051 -514.35051 -0.00062304261 0.052321849 -0.10632386 0.052132885 -514.35051 0 441400 -514.35051 -514.35051 -0.013581596 -0.018437572 -0.0094441815 -0.012863036 -514.35051 0 441500 -514.35051 -514.35051 -2.8616416e-05 -3.7254143e-05 -1.9333902e-05 -2.9261204e-05 -514.35051 0 441600 -514.35051 -514.35051 -2.4911504e-05 -2.4266988e-05 -2.1613604e-05 -2.885392e-05 -514.35051 0 441700 -514.35051 -514.35051 1.5511834e-07 1.5979117e-07 1.3254653e-07 1.7301733e-07 -514.35051 0 441794 -514.35051 -514.35051 1.3049562e-09 3.6044731e-09 -6.5846773e-09 6.8950727e-09 -514.35051 0 Loop time of 1.46912 on 1 procs for 870 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.350321593 -514.350514224 -514.350514224 Force two-norm initial, final = 0.174055 1.01805e-11 Force max component initial, final = 0.167198 5.46414e-12 Final line search alpha, max atom move = 1 5.46414e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3098 | 1.3098 | 1.3098 | 0.0 | 89.16 Neigh | 0.01512 | 0.01512 | 0.01512 | 0.0 | 1.03 Comm | 0.034672 | 0.034672 | 0.034672 | 0.0 | 2.36 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.0010808 | 0.0010808 | 0.0010808 | 0.0 | 0.07 Other | | 0.1082 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27853 ave 27853 max 27853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27853 Ave neighs/atom = 240.112 Neighbor list builds = 21 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 441794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441794 -514.36475 -514.36475 -14.145974 1.03109 -10.415017 -33.053996 -514.36475 0 441800 -514.36479 -514.36479 -20.974117 -21.83215 -35.283623 -5.8065785 -514.36479 0 441900 -514.36481 -514.36481 -2.7223357 -0.56261148 -3.9336757 -3.6707199 -514.36481 0 442000 -514.36481 -514.36481 0.2068536 0.76499951 -0.60724997 0.46281127 -514.36481 0 442100 -514.36481 -514.36481 0.022110451 -0.060334695 0.045235364 0.081430685 -514.36481 0 442200 -514.36481 -514.36481 -0.083315266 -0.10086414 -0.083469935 -0.065611721 -514.36481 0 442300 -514.36481 -514.36481 0.00023323197 -0.0027864443 -0.0005142291 0.0040003693 -514.36481 0 442400 -514.36481 -514.36481 0.00027119796 0.00021306295 0.00028454517 0.00031598577 -514.36481 0 442500 -514.36481 -514.36481 5.5732454e-06 4.8651933e-06 6.4122584e-06 5.4422845e-06 -514.36481 0 442600 -514.36481 -514.36481 6.3112904e-08 2.5879104e-08 1.8854965e-08 1.4460464e-07 -514.36481 0 442610 -514.36481 -514.36481 2.3098961e-08 1.6519164e-09 1.3769706e-08 5.3875262e-08 -514.36481 0 Loop time of 1.36699 on 1 procs for 816 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.364745132 -514.364814361 -514.364814361 Force two-norm initial, final = 0.0439111 4.62188e-11 Force max component initial, final = 0.0261973 4.26989e-11 Final line search alpha, max atom move = 1 4.26989e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2185 | 1.2185 | 1.2185 | 0.0 | 89.14 Neigh | 0.014305 | 0.014305 | 0.014305 | 0.0 | 1.05 Comm | 0.032297 | 0.032297 | 0.032297 | 0.0 | 2.36 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.02 Modify | 0.00099301 | 0.00099301 | 0.00099301 | 0.0 | 0.07 Other | | 0.1006 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27855 ave 27855 max 27855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27855 Ave neighs/atom = 240.129 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 : 442610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442610 -514.40718 -514.40718 -111.35586 -28.966153 -31.195362 -273.90608 -514.40718 0 442700 -514.40782 -514.40782 -0.531669 8.6339736 -22.085921 11.856941 -514.40782 0 442800 -514.40782 -514.40782 -1.0813696 -2.0462816 -1.1658944 -0.031932859 -514.40782 0 442900 -514.40782 -514.40782 -0.73059114 -0.6761513 -1.5765369 0.060914785 -514.40782 0 443000 -514.40782 -514.40782 2.177493 0.47091518 3.0253745 3.0361891 -514.40782 0 443100 -514.40782 -514.40782 -0.019656914 -0.024763291 -0.021335842 -0.01287161 -514.40782 0 443200 -514.40782 -514.40782 0.00027026167 0.0002718232 0.00021460639 0.00032435541 -514.40782 0 443236 -514.40782 -514.40782 -4.8685748e-06 -3.0268666e-06 1.0113673e-05 -2.169253e-05 -514.40782 0 Loop time of 1.10803 on 1 procs for 626 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.407181574 -514.407822927 -514.407822927 Force two-norm initial, final = 0.238596 6.7125e-08 Force max component initial, final = 0.217078 1.71914e-08 Final line search alpha, max atom move = 1 1.71914e-08 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95324 | 0.95324 | 0.95324 | 0.0 | 86.03 Neigh | 0.047125 | 0.047125 | 0.047125 | 0.0 | 4.25 Comm | 0.027503 | 0.027503 | 0.027503 | 0.0 | 2.48 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.01 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.06 Other | | 0.07932 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27875 ave 27875 max 27875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27875 Ave neighs/atom = 240.302 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 : 443236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443236 -514.47769 -514.47769 -202.35696 -48.090799 -53.314468 -505.66561 -514.47769 0 443300 -514.47937 -514.47937 44.923408 59.692901 39.839956 35.237367 -514.47937 0 443400 -514.47944 -514.47944 1.2218475 4.046838 -3.191731 2.8104355 -514.47944 0 443500 -514.47944 -514.47944 0.068093976 0.027210517 0.042668468 0.13440294 -514.47944 0 443600 -514.47944 -514.47944 0.0013819167 0.014616862 0.0056819958 -0.016153108 -514.47944 0 443700 -514.47944 -514.47944 3.3845869e-06 -6.92146e-05 5.8944921e-05 2.042344e-05 -514.47944 0 443800 -514.47944 -514.47944 -7.062562e-08 -2.5842928e-07 3.2428355e-07 -2.7773112e-07 -514.47944 0 443830 -514.47944 -514.47944 -1.2443996e-08 -2.3982664e-08 4.5009549e-09 -1.7850278e-08 -514.47944 0 Loop time of 1.03996 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 = -514.477688095 -514.479443744 -514.479443744 Force two-norm initial, final = 0.431853 3.45851e-11 Force max component initial, final = 0.400675 1.89978e-11 Final line search alpha, max atom move = 1 1.89978e-11 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89583 | 0.89583 | 0.89583 | 0.0 | 86.14 Neigh | 0.044006 | 0.044006 | 0.044006 | 0.0 | 4.23 Comm | 0.025589 | 0.025589 | 0.025589 | 0.0 | 2.46 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00069737 | 0.00069737 | 0.00069737 | 0.0 | 0.07 Other | | 0.07366 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27908 ave 27908 max 27908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27908 Ave neighs/atom = 240.586 Neighbor list builds = 63 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 443830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443830 -514.57629 -514.57629 -274.23426 -33.638135 -75.162335 -713.9023 -514.57629 0 443900 -514.57929 -514.57929 12.786096 4.1526863 41.767325 -7.5617232 -514.57929 0 444000 -514.57938 -514.57938 -1.6537301 -5.9163666 -12.488983 13.444159 -514.57938 0 444100 -514.57939 -514.57939 7.6121728 12.557001 0.75887427 9.5206432 -514.57939 0 444200 -514.57939 -514.57939 -0.94861108 -2.0881444 2.5447046 -3.3023935 -514.57939 0 444300 -514.57939 -514.57939 0.0013392219 -0.003376864 0.0033774179 0.0040171119 -514.57939 0 444400 -514.57939 -514.57939 -9.4486858e-05 5.2682891e-05 0.00011433445 -0.00045047791 -514.57939 0 444500 -514.57939 -514.57939 2.2520869e-06 9.3321378e-06 1.0387848e-05 -1.2963725e-05 -514.57939 0 444600 -514.57939 -514.57939 2.980682e-08 5.1083229e-08 2.9593077e-08 8.7441544e-09 -514.57939 0 444688 -514.57939 -514.57939 1.2774226e-08 2.7769462e-08 1.5923415e-08 -5.3701991e-09 -514.57939 0 Loop time of 1.5684 on 1 procs for 858 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.576291486 -514.579389259 -514.579389259 Force two-norm initial, final = 0.603698 3.12734e-11 Force max component initial, final = 0.56549 2.1988e-11 Final line search alpha, max atom move = 1 2.1988e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3255 | 1.3255 | 1.3255 | 0.0 | 84.51 Neigh | 0.09125 | 0.09125 | 0.09125 | 0.0 | 5.82 Comm | 0.039864 | 0.039864 | 0.039864 | 0.0 | 2.54 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.0010285 | 0.0010285 | 0.0010285 | 0.0 | 0.07 Other | | 0.1106 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27918 ave 27918 max 27918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27918 Ave neighs/atom = 240.672 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 : 444688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444688 -514.70178 -514.70178 -317.83494 21.43519 -94.645342 -880.29468 -514.70178 0 444700 -514.70475 -514.70475 72.127252 107.26488 3.3173487 105.79953 -514.70475 0 444800 -514.70603 -514.70603 -35.702857 -70.139425 -27.168068 -9.8010785 -514.70603 0 444900 -514.70605 -514.70605 5.5664321 5.7651426 2.5505196 8.383634 -514.70605 0 445000 -514.70605 -514.70605 -0.88963351 0.95963992 0.21916245 -3.8477029 -514.70605 0 445100 -514.70605 -514.70605 -0.052528705 -0.33561074 0.37548865 -0.19746403 -514.70605 0 445200 -514.70605 -514.70605 -0.00098342439 0.0018451645 -0.009617853 0.0048224153 -514.70605 0 445300 -514.70605 -514.70605 -0.00027774679 -0.00040781571 1.8401402e-05 -0.00044382606 -514.70605 0 445380 -514.70605 -514.70605 -2.8888816e-07 -3.8956207e-07 6.5011033e-07 -1.1272127e-06 -514.70605 0 Loop time of 1.2582 on 1 procs for 692 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.701781662 -514.706051846 -514.706051846 Force two-norm initial, final = 0.741238 2.7458e-09 Force max component initial, final = 0.696999 8.92496e-10 Final line search alpha, max atom move = 1 8.92496e-10 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0692 | 1.0692 | 1.0692 | 0.0 | 84.98 Neigh | 0.067748 | 0.067748 | 0.067748 | 0.0 | 5.38 Comm | 0.031365 | 0.031365 | 0.031365 | 0.0 | 2.49 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.07 Other | | 0.08883 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27944 ave 27944 max 27944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27944 Ave neighs/atom = 240.897 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 : 445380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445380 -514.85028 -514.85028 -331.5073 103.18846 -108.17073 -989.53963 -514.85028 0 445400 -514.85422 -514.85422 -17.827186 -113.38537 -61.201885 121.1057 -514.85422 0 445500 -514.8552 -514.8552 29.907619 24.564055 36.93553 28.223271 -514.8552 0 445600 -514.85522 -514.85522 1.4660801 0.41223226 0.63867364 3.3473345 -514.85522 0 445700 -514.85522 -514.85522 -0.0028820108 0.011191214 -0.051081948 0.031244701 -514.85522 0 445800 -514.85522 -514.85522 -0.00016529227 -9.4610099e-06 0.00060017875 -0.0010865945 -514.85522 0 445900 -514.85522 -514.85522 7.2918921e-06 1.5039364e-05 -2.0837736e-06 8.9200853e-06 -514.85522 0 445993 -514.85522 -514.85522 -1.0934856e-08 -2.1453905e-08 2.8935454e-09 -1.4244209e-08 -514.85522 0 Loop time of 1.09942 on 1 procs for 613 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.850275031 -514.85521829 -514.85521829 Force two-norm initial, final = 0.835301 2.41724e-11 Force max component initial, final = 0.783136 1.69701e-11 Final line search alpha, max atom move = 1 1.69701e-11 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92847 | 0.92847 | 0.92847 | 0.0 | 84.45 Neigh | 0.065799 | 0.065799 | 0.065799 | 0.0 | 5.98 Comm | 0.028016 | 0.028016 | 0.028016 | 0.0 | 2.55 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 0.06 Other | | 0.07627 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27932 ave 27932 max 27932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27932 Ave neighs/atom = 240.793 Neighbor list builds = 91 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 : 445993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445993 -515.01448 -515.01448 -314.89399 196.27711 -111.11269 -1029.8464 -515.01448 0 446000 -515.01746 -515.01746 188.56242 117.37336 108.14716 340.16676 -515.01746 0 446100 -515.01939 -515.01939 -2.8814193 60.994425 -43.126921 -26.511761 -515.01939 0 446200 -515.01944 -515.01944 -1.6768505 -3.5541575 5.3277916 -6.8041855 -515.01944 0 446300 -515.01944 -515.01944 1.2348942 -3.6103659 5.0174276 2.2976209 -515.01944 0 446400 -515.01944 -515.01944 -0.43322177 -0.081192907 -1.0105554 -0.20791704 -515.01944 0 446500 -515.01944 -515.01944 -0.032197093 0.16613107 0.00061642975 -0.26333878 -515.01944 0 446600 -515.01944 -515.01944 -0.059874619 -0.34417399 0.14046915 0.024080989 -515.01944 0 446700 -515.01944 -515.01944 0.0013523085 0.056011547 -0.023076293 -0.028878329 -515.01944 0 446800 -515.01944 -515.01944 -0.00010756377 0.0052526745 -0.0063587807 0.00078341487 -515.01944 0 446900 -515.01944 -515.01944 1.6266111e-08 6.1034824e-06 -6.8266547e-06 7.7197058e-07 -515.01944 0 446945 -515.01944 -515.01944 -5.395223e-07 -6.1205275e-07 -5.8269506e-07 -4.2381908e-07 -515.01944 0 Loop time of 1.66348 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 = -515.014484966 -515.019438673 -515.019438673 Force two-norm initial, final = 0.87779 7.63546e-10 Force max component initial, final = 0.814668 4.83911e-10 Final line search alpha, max atom move = 1 4.83911e-10 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4322 | 1.4322 | 1.4322 | 0.0 | 86.10 Neigh | 0.079365 | 0.079365 | 0.079365 | 0.0 | 4.77 Comm | 0.039535 | 0.039535 | 0.039535 | 0.0 | 2.38 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.01 Modify | 0.0010748 | 0.0010748 | 0.0010748 | 0.0 | 0.06 Other | | 0.1111 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5115 ave 5115 max 5115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27943 ave 27943 max 27943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27943 Ave neighs/atom = 240.888 Neighbor list builds = 113 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 : 446945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446945 -515.18402 -515.18402 -276.42117 276.79254 -101.77591 -1004.2801 -515.18402 0 447000 -515.18816 -515.18816 -8.7163836 -65.094185 30.227609 8.717425 -515.18816 0 447100 -515.1884 -515.1884 -17.301254 -31.236904 -14.189286 -6.4775726 -515.1884 0 447200 -515.18841 -515.18841 1.6175573 13.75133 -6.0775013 -2.8211567 -515.18841 0 447300 -515.18841 -515.18841 -1.6306975 -1.4830547 -1.9898336 -1.4192042 -515.18841 0 447400 -515.18841 -515.18841 0.18034331 -0.10810156 0.78295279 -0.1338213 -515.18841 0 447500 -515.18841 -515.18841 0.10729041 0.05056187 0.15835554 0.11295381 -515.18841 0 447600 -515.18841 -515.18841 0.066345471 0.054666185 0.03789073 0.1064795 -515.18841 0 447607 -515.18841 -515.18841 -0.021860814 0.021114966 -0.023857806 -0.062839602 -515.18841 0 Loop time of 1.2195 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 = -515.184023272 -515.188413844 -515.188413844 Force two-norm initial, final = 0.869118 8.06103e-05 Force max component initial, final = 0.794124 4.96956e-05 Final line search alpha, max atom move = 1 4.96956e-05 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0234 | 1.0234 | 1.0234 | 0.0 | 83.92 Neigh | 0.079513 | 0.079513 | 0.079513 | 0.0 | 6.52 Comm | 0.03097 | 0.03097 | 0.03097 | 0.0 | 2.54 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.07 Other | | 0.08468 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27944 ave 27944 max 27944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27944 Ave neighs/atom = 240.897 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 : 447607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447607 -515.34672 -515.34672 -229.77659 317.90846 -82.882301 -924.35594 -515.34672 0 447700 -515.35016 -515.35016 20.10049 17.466526 0.43555404 42.399389 -515.35016 0 447800 -515.35019 -515.35019 2.0525497 5.2710333 4.1019344 -3.2153185 -515.35019 0 447900 -515.35019 -515.35019 -1.2535515 1.3629291 -1.4234287 -3.700155 -515.35019 0 448000 -515.35019 -515.35019 -0.05862115 -0.032162335 -0.054752082 -0.088949034 -515.35019 0 448100 -515.35019 -515.35019 -0.0011461939 -0.0011007939 -0.0015557853 -0.00078200233 -515.35019 0 448200 -515.35019 -515.35019 -1.5884283e-07 -3.1460528e-07 -1.0275924e-07 -5.9163971e-08 -515.35019 0 448285 -515.35019 -515.35019 2.3854255e-08 9.5511563e-09 8.5502649e-09 5.3461343e-08 -515.35019 0 Loop time of 1.17697 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 = -515.346719511 -515.350193087 -515.350193087 Force two-norm initial, final = 0.812088 6.76483e-11 Force max component initial, final = 0.730684 4.22661e-11 Final line search alpha, max atom move = 1 4.22661e-11 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0141 | 1.0141 | 1.0141 | 0.0 | 86.16 Neigh | 0.051713 | 0.051713 | 0.051713 | 0.0 | 4.39 Comm | 0.028748 | 0.028748 | 0.028748 | 0.0 | 2.44 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.06 Other | | 0.08153 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27932 ave 27932 max 27932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27932 Ave neighs/atom = 240.793 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 : 448285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448285 -515.4903 -515.4903 -185.90226 299.79027 -59.403494 -798.09355 -515.4903 0 448300 -515.49224 -515.49224 47.110314 71.45528 40.423332 29.452331 -515.49224 0 448400 -515.49271 -515.49271 1.8147138 -4.9281385 -4.2412644 14.613544 -515.49271 0 448500 -515.49272 -515.49272 -1.2894882 -1.3971501 -1.1795787 -1.2917358 -515.49272 0 448600 -515.49272 -515.49272 0.079643095 0.050561263 -0.063158736 0.25152676 -515.49272 0 448700 -515.49272 -515.49272 0.00024579779 -0.00086913358 0.00030471925 0.0013018077 -515.49272 0 448748 -515.49272 -515.49272 -3.8529351e-09 6.9941076e-06 -4.1848334e-06 -2.8208331e-06 -515.49272 0 Loop time of 0.840708 on 1 procs for 463 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.490303331 -515.492720924 -515.492720924 Force two-norm initial, final = 0.705582 1.1601e-08 Force max component initial, final = 0.630715 5.5251e-09 Final line search alpha, max atom move = 1 5.5251e-09 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70888 | 0.70888 | 0.70888 | 0.0 | 84.32 Neigh | 0.051667 | 0.051667 | 0.051667 | 0.0 | 6.15 Comm | 0.021148 | 0.021148 | 0.021148 | 0.0 | 2.52 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 0.07 Other | | 0.05831 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27920 ave 27920 max 27920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27920 Ave neighs/atom = 240.69 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 : 448748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448748 -515.60385 -515.60385 -146.58367 223.44731 -30.500329 -632.69798 -515.60385 0 448800 -515.60519 -515.60519 -137.0084 -196.42224 -115.24139 -99.361558 -515.60519 0 448900 -515.60526 -515.60526 -2.7352847 -1.613798 -4.4295346 -2.1625216 -515.60526 0 449000 -515.60526 -515.60526 -1.036155 -1.5785144 -1.0279625 -0.50198815 -515.60526 0 449100 -515.60526 -515.60526 -0.40020966 0.99676481 -1.5471578 -0.65023598 -515.60526 0 449200 -515.60526 -515.60526 0.12940404 0.11608866 0.17609736 0.096026102 -515.60526 0 449300 -515.60526 -515.60526 -0.0039348399 0.0029084639 0.013023228 -0.027736211 -515.60526 0 449400 -515.60526 -515.60526 -0.0013187712 0.0049645511 -0.0056085492 -0.0033123155 -515.60526 0 449437 -515.60526 -515.60526 6.7454105e-05 -0.0035387677 0.00248464 0.00125649 -515.60526 0 Loop time of 1.24929 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 = -515.603847198 -515.605258468 -515.605258468 Force two-norm initial, final = 0.553505 3.93497e-06 Force max component initial, final = 0.499912 2.79525e-06 Final line search alpha, max atom move = 1 2.79525e-06 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0794 | 1.0794 | 1.0794 | 0.0 | 86.40 Neigh | 0.048315 | 0.048315 | 0.048315 | 0.0 | 3.87 Comm | 0.030462 | 0.030462 | 0.030462 | 0.0 | 2.44 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.02 Modify | 0.00081563 | 0.00081563 | 0.00081563 | 0.0 | 0.07 Other | | 0.09011 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27917 ave 27917 max 27917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27917 Ave neighs/atom = 240.664 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 : 449437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449437 -515.67895 -515.67895 -111.2243 100.65762 4.2877328 -438.61826 -515.67895 0 449500 -515.67955 -515.67955 2.2336757 5.0387037 2.1672881 -0.50496481 -515.67955 0 449600 -515.67956 -515.67956 -2.7473915 -1.624546 -3.7779833 -2.8396454 -515.67956 0 449700 -515.67956 -515.67956 -0.14733338 -0.53183072 -0.10906332 0.1988939 -515.67956 0 449800 -515.67956 -515.67956 0.1822769 0.42115356 0.11761514 0.008062009 -515.67956 0 449900 -515.67956 -515.67956 -0.00027039141 -0.00037703966 0.0018930557 -0.0023271903 -515.67956 0 450000 -515.67956 -515.67956 0.00067545566 0.0011565557 -0.0003424586 0.0012122699 -515.67956 0 450100 -515.67956 -515.67956 -1.0167666e-05 -1.3731936e-05 -9.2436498e-06 -7.5274114e-06 -515.67956 0 450170 -515.67956 -515.67956 4.096297e-07 1.7807853e-06 -8.1991383e-07 2.6801767e-07 -515.67956 0 Loop time of 1.26025 on 1 procs for 733 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.678946156 -515.679562486 -515.679562486 Force two-norm initial, final = 0.370224 1.74511e-09 Force max component initial, final = 0.346517 1.4066e-09 Final line search alpha, max atom move = 1 1.4066e-09 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1072 | 1.1072 | 1.1072 | 0.0 | 87.85 Neigh | 0.031769 | 0.031769 | 0.031769 | 0.0 | 2.52 Comm | 0.030249 | 0.030249 | 0.030249 | 0.0 | 2.40 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00083876 | 0.00083876 | 0.00083876 | 0.0 | 0.07 Other | | 0.09005 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27919 ave 27919 max 27919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27919 Ave neighs/atom = 240.681 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 : 450170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450170 -515.71065 -515.71065 -78.959766 -50.185219 43.193533 -229.88761 -515.71065 0 450200 -515.71077 -515.71077 11.170368 31.730905 -9.8383225 11.618522 -515.71077 0 450300 -515.71079 -515.71079 -1.9576312 -0.21940203 -4.5842165 -1.0692751 -515.71079 0 450400 -515.71079 -515.71079 -0.32740473 -0.33169374 -1.6724021 1.0218816 -515.71079 0 450500 -515.71079 -515.71079 -0.24928038 -0.4927002 -0.14241589 -0.11272507 -515.71079 0 450600 -515.71079 -515.71079 0.00090911619 -0.0057099448 0.0062386855 0.0021986078 -515.71079 0 450691 -515.71079 -515.71079 0.00047660351 -0.0011405132 0.0023684747 0.00020184898 -515.71079 0 Loop time of 0.921033 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 = -515.710645879 -515.710788924 -515.710788924 Force two-norm initial, final = 0.194736 2.09656e-06 Force max component initial, final = 0.181599 1.87082e-06 Final line search alpha, max atom move = 1 1.87082e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80887 | 0.80887 | 0.80887 | 0.0 | 87.82 Neigh | 0.022547 | 0.022547 | 0.022547 | 0.0 | 2.45 Comm | 0.02214 | 0.02214 | 0.02214 | 0.0 | 2.40 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.07 Other | | 0.06672 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27920 ave 27920 max 27920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27920 Ave neighs/atom = 240.69 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 : 450691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450691 -515.69795 -515.69795 -48.056648 -206.20425 83.467632 -21.433326 -515.69795 0 450700 -515.69798 -515.69798 -16.081272 -17.431631 -9.4160236 -21.396161 -515.69798 0 450800 -515.69798 -515.69798 -1.3446927 -1.4337993 -1.1749536 -1.4253252 -515.69798 0 450900 -515.69798 -515.69798 -0.11014495 -0.10298851 -0.14512666 -0.082319701 -515.69798 0 451000 -515.69798 -515.69798 -0.0036770987 -0.0025881128 -0.012695738 0.0042525548 -515.69798 0 451095 -515.69798 -515.69798 0.0036419442 0.005556007 0.0022906783 0.0030791473 -515.69798 0 Loop time of 0.695688 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 = -515.69795204 -515.697979692 -515.697979692 Force two-norm initial, final = 0.177946 5.65272e-06 Force max component initial, final = 0.162882 4.38899e-06 Final line search alpha, max atom move = 1 4.38899e-06 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62254 | 0.62254 | 0.62254 | 0.0 | 89.48 Neigh | 0.0049791 | 0.0049791 | 0.0049791 | 0.0 | 0.72 Comm | 0.01633 | 0.01633 | 0.01633 | 0.0 | 2.35 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.07 Other | | 0.05126 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27934 ave 27934 max 27934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27934 Ave neighs/atom = 240.81 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 : 451095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451095 -515.64385 -515.64385 -14.873195 -342.3384 122.94665 174.77216 -515.64385 0 451100 -515.64403 -515.64403 -66.790549 -55.335472 40.525061 -185.56124 -515.64403 0 451200 -515.64408 -515.64408 3.2696386 5.1635368 1.0647407 3.5806382 -515.64408 0 451300 -515.64408 -515.64408 -0.066760492 -1.2130807 -0.83361235 1.8464116 -515.64408 0 451400 -515.64409 -515.64409 0.073116789 -0.51138972 0.60024083 0.13049925 -515.64409 0 451500 -515.64409 -515.64409 0.0013760284 -0.094677499 -0.052652561 0.15145815 -515.64409 0 451520 -515.64409 -515.64409 0.022149395 -0.029956455 0.037422963 0.058981677 -515.64409 0 Loop time of 0.742921 on 1 procs for 425 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.643852936 -515.64408516 -515.64408516 Force two-norm initial, final = 0.326572 6.05238e-05 Force max component initial, final = 0.270408 4.65852e-05 Final line search alpha, max atom move = 1 4.65852e-05 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65407 | 0.65407 | 0.65407 | 0.0 | 88.04 Neigh | 0.017063 | 0.017063 | 0.017063 | 0.0 | 2.30 Comm | 0.017935 | 0.017935 | 0.017935 | 0.0 | 2.41 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00048757 | 0.00048757 | 0.00048757 | 0.0 | 0.07 Other | | 0.05325 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 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 : 451520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451520 -515.5549 -515.5549 24.249853 -436.52477 159.40098 349.87336 -515.5549 0 451600 -515.55557 -515.55557 0.72382872 3.0132201 10.421815 -11.263549 -515.55557 0 451700 -515.55557 -515.55557 -0.040576965 0.1284524 -0.19637245 -0.053810844 -515.55557 0 451800 -515.55557 -515.55557 0.033864838 0.050067837 0.016908483 0.034618194 -515.55557 0 451883 -515.55557 -515.55557 7.3348939e-06 -0.0001196395 -2.1668143e-05 0.00016331232 -515.55557 0 Loop time of 0.633817 on 1 procs for 363 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.554902688 -515.555569242 -515.555569242 Force two-norm initial, final = 0.47446 1.13182e-06 Force max component initial, final = 0.344806 2.93602e-07 Final line search alpha, max atom move = 1 2.93602e-07 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55725 | 0.55725 | 0.55725 | 0.0 | 87.92 Neigh | 0.015312 | 0.015312 | 0.015312 | 0.0 | 2.42 Comm | 0.015107 | 0.015107 | 0.015107 | 0.0 | 2.38 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.07 Other | | 0.04566 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27952 ave 27952 max 27952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27952 Ave neighs/atom = 240.966 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 : 451883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451883 -515.44038 -515.44038 67.634008 -479.03047 185.84058 496.09192 -515.44038 0 451900 -515.44142 -515.44142 70.227819 137.52734 114.23059 -41.074475 -515.44142 0 452000 -515.44159 -515.44159 -9.2108203 -2.7475148 -7.353927 -17.531019 -515.44159 0 452100 -515.44159 -515.44159 -0.70846073 -0.24362522 -2.1038411 0.22208414 -515.44159 0 452200 -515.44159 -515.44159 -0.097029427 0.14136987 -0.29829598 -0.13416217 -515.44159 0 452300 -515.44159 -515.44159 0.11110738 -0.00070415071 0.22596427 0.10806202 -515.44159 0 452400 -515.44159 -515.44159 0.0048752317 0.027381019 -0.017486422 0.0047310978 -515.44159 0 452448 -515.44159 -515.44159 0.082291251 0.061492023 0.12757895 0.057802774 -515.44159 0 Loop time of 0.976299 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 = -515.440380393 -515.441587235 -515.441587235 Force two-norm initial, final = 0.585519 0.000129995 Force max component initial, final = 0.391875 0.000100775 Final line search alpha, max atom move = 1 0.000100775 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8526 | 0.8526 | 0.8526 | 0.0 | 87.33 Neigh | 0.029708 | 0.029708 | 0.029708 | 0.0 | 3.04 Comm | 0.023484 | 0.023484 | 0.023484 | 0.0 | 2.41 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00066018 | 0.00066018 | 0.00066018 | 0.0 | 0.07 Other | | 0.06971 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27960 ave 27960 max 27960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27960 Ave neighs/atom = 241.034 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 : 452448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452448 -515.31115 -515.31115 114.57433 -466.15314 198.73489 611.14124 -515.31115 0 452500 -515.31281 -515.31281 6.6752486 -36.607909 -4.1906175 60.824272 -515.31281 0 452600 -515.31288 -515.31288 2.2222283 2.8551077 1.4827837 2.3287934 -515.31288 0 452700 -515.31288 -515.31288 -1.6238555 -1.7837863 -1.5604856 -1.5272945 -515.31288 0 452800 -515.31288 -515.31288 -0.41992221 0.010880251 -1.2582176 -0.012429259 -515.31288 0 452900 -515.31288 -515.31288 -0.00086031724 -0.0062076782 0.0002728896 0.0033538369 -515.31288 0 453000 -515.31288 -515.31288 8.5661874e-07 -0.0001486753 0.0001104602 4.0784955e-05 -515.31288 0 453100 -515.31288 -515.31288 -3.7218627e-07 -5.2768942e-07 -1.9200125e-07 -3.9686813e-07 -515.31288 0 453178 -515.31288 -515.31288 1.1301891e-08 6.0582768e-09 2.3548672e-08 4.2987258e-09 -515.31288 0 Loop time of 1.27764 on 1 procs for 730 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 = -515.311153171 -515.312883069 -515.312883069 Force two-norm initial, final = 0.653467 4.18313e-11 Force max component initial, final = 0.482799 1.86039e-11 Final line search alpha, max atom move = 1 1.86039e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1033 | 1.1033 | 1.1033 | 0.0 | 86.35 Neigh | 0.050234 | 0.050234 | 0.050234 | 0.0 | 3.93 Comm | 0.03168 | 0.03168 | 0.03168 | 0.0 | 2.48 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.07 Other | | 0.09141 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27956 ave 27956 max 27956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27956 Ave neighs/atom = 241 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 : 453178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453178 -515.17857 -515.17857 163.88399 -400.21968 197.78383 694.08783 -515.17857 0 453200 -515.18048 -515.18048 62.693542 53.151095 61.369075 73.560455 -515.18048 0 453300 -515.1807 -515.1807 -5.3216209 -13.713597 3.6259102 -5.877176 -515.1807 0 453400 -515.1807 -515.1807 -0.083240832 -0.15109472 -0.59009956 0.49147178 -515.1807 0 453500 -515.1807 -515.1807 0.00017608921 -0.032441945 0.058476815 -0.025506602 -515.1807 0 453600 -515.1807 -515.1807 1.6070753e-05 -2.8429693e-05 7.9336483e-05 -2.6945302e-06 -515.1807 0 453681 -515.1807 -515.1807 6.0317054e-09 6.8594504e-09 2.9060183e-08 -1.7824517e-08 -515.1807 0 Loop time of 0.887137 on 1 procs for 503 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.178573548 -515.180704242 -515.180704242 Force two-norm initial, final = 0.681299 3.44854e-11 Force max component initial, final = 0.548402 2.29631e-11 Final line search alpha, max atom move = 1 2.29631e-11 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7625 | 0.7625 | 0.7625 | 0.0 | 85.95 Neigh | 0.039465 | 0.039465 | 0.039465 | 0.0 | 4.45 Comm | 0.021902 | 0.021902 | 0.021902 | 0.0 | 2.47 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.01 Modify | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.06 Other | | 0.06257 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27936 ave 27936 max 27936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27936 Ave neighs/atom = 240.828 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 : 453681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453681 -515.05334 -515.05334 206.67903 -297.29052 183.37419 733.9534 -515.05334 0 453700 -515.0553 -515.0553 54.676508 27.904603 82.329493 53.795426 -515.0553 0 453800 -515.05563 -515.05563 8.8051486 0.99664834 25.652728 -0.23393084 -515.05563 0 453900 -515.05563 -515.05563 0.28781049 0.39605977 0.99103741 -0.5236657 -515.05563 0 454000 -515.05563 -515.05563 0.11085091 -0.65524389 0.60844917 0.37934745 -515.05563 0 454100 -515.05563 -515.05563 0.0052203267 -0.064126524 -0.04001924 0.11980674 -515.05563 0 454200 -515.05563 -515.05563 -1.4847675e-05 -5.7314064e-05 -7.8940043e-06 2.0665044e-05 -515.05563 0 454300 -515.05563 -515.05563 -1.0646791e-06 -3.5198418e-06 -2.3887526e-06 2.7145571e-06 -515.05563 0 454337 -515.05563 -515.05563 -5.59754e-09 -1.8183172e-08 -8.262255e-11 1.4731741e-09 -515.05563 0 Loop time of 1.11701 on 1 procs for 656 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.053340045 -515.055632197 -515.055632197 Force two-norm initial, final = 0.671995 4.07921e-11 Force max component initial, final = 0.580012 1.43747e-11 Final line search alpha, max atom move = 1 1.43747e-11 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96529 | 0.96529 | 0.96529 | 0.0 | 86.42 Neigh | 0.045524 | 0.045524 | 0.045524 | 0.0 | 4.08 Comm | 0.027462 | 0.027462 | 0.027462 | 0.0 | 2.46 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.06 Other | | 0.07789 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27937 ave 27937 max 27937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27937 Ave neighs/atom = 240.836 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 : 454337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454337 -514.9443 -514.9443 231.24125 -182.30841 157.15034 718.88183 -514.9443 0 454400 -514.94636 -514.94636 -0.91372584 6.0659194 -14.938388 6.1312906 -514.94636 0 454500 -514.94643 -514.94643 -0.18213599 -2.3346479 3.0010797 -1.2128398 -514.94643 0 454600 -514.94643 -514.94643 0.16124524 0.2333982 -0.036514343 0.28685188 -514.94643 0 454700 -514.94643 -514.94643 0.17748406 -0.029341131 0.14631265 0.41548064 -514.94643 0 454800 -514.94643 -514.94643 0.00097249768 0.00023628031 0.0020761186 0.00060509412 -514.94643 0 454900 -514.94643 -514.94643 3.4685224e-05 0.00016945179 -1.7229324e-05 -4.816679e-05 -514.94643 0 455000 -514.94643 -514.94643 -5.1780673e-08 -1.4458316e-07 -2.7308254e-08 1.65494e-08 -514.94643 0 455054 -514.94643 -514.94643 -2.968651e-08 -1.3395891e-08 -5.2056637e-08 -2.3607002e-08 -514.94643 0 Loop time of 1.25995 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 = -514.944300264 -514.94643066 -514.94643066 Force two-norm initial, final = 0.62646 5.56454e-11 Force max component initial, final = 0.568239 4.11582e-11 Final line search alpha, max atom move = 1 4.11582e-11 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0879 | 1.0879 | 1.0879 | 0.0 | 86.34 Neigh | 0.049968 | 0.049968 | 0.049968 | 0.0 | 3.97 Comm | 0.030987 | 0.030987 | 0.030987 | 0.0 | 2.46 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.01 Modify | 0.00084162 | 0.00084162 | 0.00084162 | 0.0 | 0.07 Other | | 0.09008 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27929 ave 27929 max 27929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27929 Ave neighs/atom = 240.767 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 : 455054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455054 -514.85776 -514.85776 226.98277 -88.159499 122.51106 646.59674 -514.85776 0 455100 -514.85932 -514.85932 16.829526 16.918242 24.877673 8.6926642 -514.85932 0 455200 -514.85941 -514.85941 -15.792766 -16.305141 -19.159152 -11.914005 -514.85941 0 455300 -514.85942 -514.85942 0.062064978 0.38557754 0.015258815 -0.21464142 -514.85942 0 455400 -514.85942 -514.85942 0.00060811369 -0.00052916108 0.0055641636 -0.0032106615 -514.85942 0 455500 -514.85942 -514.85942 2.5804336e-06 1.972692e-06 2.444431e-06 3.3241777e-06 -514.85942 0 455580 -514.85942 -514.85942 -1.7096586e-07 -3.7881425e-07 2.1234336e-07 -3.464267e-07 -514.85942 0 Loop time of 0.939922 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 = -514.857758939 -514.859415718 -514.859415718 Force two-norm initial, final = 0.547033 4.40512e-10 Force max component initial, final = 0.511239 2.99599e-10 Final line search alpha, max atom move = 1 2.99599e-10 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80417 | 0.80417 | 0.80417 | 0.0 | 85.56 Neigh | 0.044782 | 0.044782 | 0.044782 | 0.0 | 4.76 Comm | 0.023256 | 0.023256 | 0.023256 | 0.0 | 2.47 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.07 Other | | 0.06695 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27915 ave 27915 max 27915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27915 Ave neighs/atom = 240.647 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 : 455580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455580 -514.79753 -514.79753 191.16238 -32.553567 83.568783 522.47192 -514.79753 0 455600 -514.79831 -514.79831 -8.9936818 4.4794276 -42.872139 11.411666 -514.79831 0 455700 -514.79853 -514.79853 -2.5223756 -7.6388979 4.1816155 -4.1098445 -514.79853 0 455800 -514.79853 -514.79853 1.3955668 2.3391401 3.0380598 -1.1904995 -514.79853 0 455900 -514.79853 -514.79853 -0.57705439 0.22882892 -1.8979285 -0.062063582 -514.79853 0 456000 -514.79853 -514.79853 0.0085518664 0.036009233 -0.044318424 0.033964791 -514.79853 0 456100 -514.79853 -514.79853 0.001488246 -0.0016699107 0.0019545611 0.0041800875 -514.79853 0 456200 -514.79853 -514.79853 0.00097515192 0.00063313686 0.0014891782 0.0008031407 -514.79853 0 456300 -514.79853 -514.79853 -2.9434506e-05 0.00022454012 -0.00013077872 -0.00018206492 -514.79853 0 456364 -514.79853 -514.79853 6.5703755e-07 2.5950881e-07 9.541309e-07 7.5747294e-07 -514.79853 0 Loop time of 1.35213 on 1 procs for 784 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.797529007 -514.798533182 -514.798533182 Force two-norm initial, final = 0.434194 9.95168e-10 Force max component initial, final = 0.413208 7.54775e-10 Final line search alpha, max atom move = 1 7.54775e-10 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1813 | 1.1813 | 1.1813 | 0.0 | 87.37 Neigh | 0.039491 | 0.039491 | 0.039491 | 0.0 | 2.92 Comm | 0.032939 | 0.032939 | 0.032939 | 0.0 | 2.44 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00091934 | 0.00091934 | 0.00091934 | 0.0 | 0.07 Other | | 0.09732 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27931 ave 27931 max 27931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27931 Ave neighs/atom = 240.784 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 : 456364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456364 -514.76532 -514.76532 134.03288 -3.8687265 44.71556 361.25181 -514.76532 0 456400 -514.76566 -514.76566 -17.2859 -43.190283 -32.068917 23.401499 -514.76566 0 456500 -514.76572 -514.76572 -0.27110934 1.5297258 -2.802299 0.45924518 -514.76572 0 456600 -514.76572 -514.76572 -0.08570195 0.31368035 -0.10175145 -0.46903475 -514.76572 0 456700 -514.76572 -514.76572 -0.019095511 0.072845933 -0.16950788 0.039375419 -514.76572 0 456800 -514.76572 -514.76572 -0.014776891 -0.015410985 -0.012301252 -0.016618436 -514.76572 0 456863 -514.76572 -514.76572 0.00013242906 0.00043157312 3.3952787e-05 -6.8238713e-05 -514.76572 0 Loop time of 0.888543 on 1 procs for 499 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 = -514.765315564 -514.765720575 -514.765720575 Force two-norm initial, final = 0.295197 8.5705e-07 Force max component initial, final = 0.285768 3.41444e-07 Final line search alpha, max atom move = 1 3.41444e-07 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76982 | 0.76982 | 0.76982 | 0.0 | 86.64 Neigh | 0.031947 | 0.031947 | 0.031947 | 0.0 | 3.60 Comm | 0.021813 | 0.021813 | 0.021813 | 0.0 | 2.45 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.07 Other | | 0.06428 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27907 ave 27907 max 27907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27907 Ave neighs/atom = 240.578 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 : 456863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456863 -514.7614 -514.7614 67.445823 15.103294 8.8241962 178.40998 -514.7614 0 456900 -514.76145 -514.76145 -6.393833 -9.089049 -8.5692806 -1.5231695 -514.76145 0 457000 -514.76146 -514.76146 -0.055122901 -0.21139648 0.19586129 -0.1498335 -514.76146 0 457100 -514.76146 -514.76146 0.062869033 -0.018083041 -0.041796387 0.24848653 -514.76146 0 457200 -514.76146 -514.76146 0.016361839 0.030917795 0.016610523 0.0015572003 -514.76146 0 457300 -514.76146 -514.76146 0.00064364672 0.007030767 -0.0052635087 0.00016368178 -514.76146 0 457400 -514.76146 -514.76146 2.6933864e-07 -7.9344324e-06 5.785547e-06 2.9569013e-06 -514.76146 0 457500 -514.76146 -514.76146 -8.6394494e-09 1.4589139e-08 1.2950531e-08 -5.3458018e-08 -514.76146 0 457531 -514.76146 -514.76146 -3.8745731e-08 -1.5450876e-08 -5.1077433e-08 -4.9708884e-08 -514.76146 0 Loop time of 1.12718 on 1 procs for 668 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.761396724 -514.76146274 -514.76146274 Force two-norm initial, final = 0.143437 5.89928e-11 Force max component initial, final = 0.141152 4.0414e-11 Final line search alpha, max atom move = 1 4.0414e-11 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.004 | 1.004 | 1.004 | 0.0 | 89.07 Neigh | 0.012949 | 0.012949 | 0.012949 | 0.0 | 1.15 Comm | 0.026522 | 0.026522 | 0.026522 | 0.0 | 2.35 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.07 Other | | 0.08273 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27917 ave 27917 max 27917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27917 Ave neighs/atom = 240.664 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 : 457531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457531 -514.78535 -514.78535 -6.3222432 24.716788 -26.142315 -17.541202 -514.78535 0 457600 -514.78544 -514.78544 4.8118615 1.9538187 0.88328739 11.598478 -514.78544 0 457700 -514.78544 -514.78544 -0.66332351 0.6637639 -0.71110751 -1.9426269 -514.78544 0 457800 -514.78544 -514.78544 0.045137409 1.2234418 -0.76301921 -0.32501032 -514.78544 0 457900 -514.78544 -514.78544 -0.023586773 -0.068928288 -0.068897123 0.067065091 -514.78544 0 458000 -514.78544 -514.78544 0.005396446 -0.047384307 0.092694878 -0.029121233 -514.78544 0 458100 -514.78544 -514.78544 -0.0015478339 0.017798192 -0.0077380335 -0.01470366 -514.78544 0 458200 -514.78544 -514.78544 -0.0014030849 -0.00092958221 -6.6731316e-06 -0.0032729992 -514.78544 0 458300 -514.78544 -514.78544 1.0048669e-07 2.7129995e-07 2.4676235e-07 -2.1660224e-07 -514.78544 0 458382 -514.78544 -514.78544 4.4417148e-09 6.1486633e-09 5.1877219e-10 6.6577089e-09 -514.78544 0 Loop time of 1.44527 on 1 procs for 851 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 = -514.785350482 -514.785442377 -514.785442377 Force two-norm initial, final = 0.0576276 1.86591e-11 Force max component initial, final = 0.0206843 5.26881e-12 Final line search alpha, max atom move = 1 5.26881e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3 | 1.3 | 1.3 | 0.0 | 89.95 Neigh | 0.0027499 | 0.0027499 | 0.0027499 | 0.0 | 0.19 Comm | 0.033333 | 0.033333 | 0.033333 | 0.0 | 2.31 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00098658 | 0.00098658 | 0.00098658 | 0.0 | 0.07 Other | | 0.108 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27921 ave 27921 max 27921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27921 Ave neighs/atom = 240.698 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 : 458382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458382 -514.83625 -514.83625 -82.902536 29.425885 -62.432603 -215.70089 -514.83625 0 458400 -514.83667 -514.83667 -38.783581 -16.434849 -36.639552 -63.276341 -514.83667 0 458500 -514.83673 -514.83673 3.6058643 21.661486 -6.6690794 -4.174814 -514.83673 0 458600 -514.83673 -514.83673 0.20157704 1.9799218 2.4884861 -3.8636768 -514.83673 0 458700 -514.83673 -514.83673 0.32447263 0.75168333 0.71338371 -0.49164915 -514.83673 0 458800 -514.83673 -514.83673 0.0048628494 0.11839635 0.018287397 -0.1220952 -514.83673 0 458900 -514.83673 -514.83673 0.00026735217 0.00024278732 0.00023867691 0.00032059227 -514.83673 0 459000 -514.83673 -514.83673 2.4647821e-07 -2.206218e-07 2.007059e-08 9.3998584e-07 -514.83673 0 459100 -514.83673 -514.83673 -4.0680534e-09 -3.4947139e-09 -1.857083e-09 -6.8523634e-09 -514.83673 0 459106 -514.83673 -514.83673 -7.721949e-08 -1.3588813e-07 -6.5945884e-08 -2.9824458e-08 -514.83673 0 Loop time of 1.24425 on 1 procs for 724 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.836249348 -514.83673221 -514.83673221 Force two-norm initial, final = 0.203631 1.22963e-10 Force max component initial, final = 0.170661 1.07501e-10 Final line search alpha, max atom move = 1 1.07501e-10 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0756 | 1.0756 | 1.0756 | 0.0 | 86.45 Neigh | 0.047563 | 0.047563 | 0.047563 | 0.0 | 3.82 Comm | 0.030828 | 0.030828 | 0.030828 | 0.0 | 2.48 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.07 Other | | 0.08918 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27939 ave 27939 max 27939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27939 Ave neighs/atom = 240.853 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 459106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459106 -514.91238 -514.91238 -145.70324 55.782407 -98.193774 -394.69836 -514.91238 0 459200 -514.91347 -514.91347 1.4448495 -10.126667 -16.172513 30.633729 -514.91347 0 459300 -514.91348 -514.91348 0.095110826 -0.16315774 0.31854746 0.12994275 -514.91348 0 459400 -514.91348 -514.91348 -0.0049544794 -0.0051083519 -0.0025591388 -0.0071959474 -514.91348 0 459500 -514.91348 -514.91348 1.5657483e-05 -4.6173948e-05 -8.3452988e-05 0.00017659939 -514.91348 0 459572 -514.91348 -514.91348 7.4364964e-08 -4.4291226e-08 2.2321958e-07 4.4166537e-08 -514.91348 0 Loop time of 0.826375 on 1 procs for 466 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.912377649 -514.913477174 -514.913477174 Force two-norm initial, final = 0.353542 2.4121e-10 Force max component initial, final = 0.312244 1.76555e-10 Final line search alpha, max atom move = 1 1.76555e-10 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69652 | 0.69652 | 0.69652 | 0.0 | 84.29 Neigh | 0.050965 | 0.050965 | 0.050965 | 0.0 | 6.17 Comm | 0.021019 | 0.021019 | 0.021019 | 0.0 | 2.54 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.07 Other | | 0.05723 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27956 ave 27956 max 27956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27956 Ave neighs/atom = 241 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 : 459572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459572 -515.01071 -515.01071 -180.8763 122.34596 -130.58155 -534.39329 -515.01071 0 459600 -515.01225 -515.01225 19.283317 4.5168512 35.234237 18.098862 -515.01225 0 459700 -515.01241 -515.01241 1.2266747 21.354172 -15.427063 -2.2470853 -515.01241 0 459800 -515.01241 -515.01241 0.3051078 1.0353446 1.5367056 -1.6567268 -515.01241 0 459900 -515.01241 -515.01241 0.0457966 0.16114659 0.061407349 -0.085164136 -515.01241 0 460000 -515.01241 -515.01241 -0.0067491383 0.019372093 -0.052383539 0.012764032 -515.01241 0 460100 -515.01241 -515.01241 -3.2722821e-06 4.1611214e-05 1.6300608e-06 -5.3058121e-05 -515.01241 0 460200 -515.01241 -515.01241 -2.8911371e-07 -7.0394807e-07 -2.7960423e-07 1.1621118e-07 -515.01241 0 460300 -515.01241 -515.01241 2.7581509e-08 8.3969543e-08 3.0993868e-08 -3.2218882e-08 -515.01241 0 460318 -515.01241 -515.01241 -2.5816684e-08 -2.906433e-08 -2.2575051e-08 -2.5810671e-08 -515.01241 0 Loop time of 1.29945 on 1 procs for 746 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.010713155 -515.012414375 -515.012414375 Force two-norm initial, final = 0.477664 4.35084e-11 Force max component initial, final = 0.422673 2.29819e-11 Final line search alpha, max atom move = 1 2.29819e-11 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.122 | 1.122 | 1.122 | 0.0 | 86.34 Neigh | 0.050592 | 0.050592 | 0.050592 | 0.0 | 3.89 Comm | 0.032291 | 0.032291 | 0.032291 | 0.0 | 2.48 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00092459 | 0.00092459 | 0.00092459 | 0.0 | 0.07 Other | | 0.09345 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27962 ave 27962 max 27962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27962 Ave neighs/atom = 241.052 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 : 460318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460318 -515.12621 -515.12621 -189.75598 213.21484 -157.08632 -625.39646 -515.12621 0 460400 -515.12827 -515.12827 -25.641736 -97.479179 20.542773 0.011196752 -515.12827 0 460500 -515.1283 -515.1283 -1.9997078 -3.4478759 0.43403233 -2.9852799 -515.1283 0 460600 -515.1283 -515.1283 -0.25365734 -0.072881955 -0.063388694 -0.62470136 -515.1283 0 460700 -515.1283 -515.1283 -0.28890127 -0.49264822 0.29051341 -0.66456899 -515.1283 0 460800 -515.1283 -515.1283 -0.011983257 -0.018842722 -0.0084445955 -0.0086624533 -515.1283 0 460900 -515.1283 -515.1283 -7.363263e-05 -6.898834e-05 -3.6939016e-05 -0.00011497054 -515.1283 0 461000 -515.1283 -515.1283 -1.8951389e-07 1.5268816e-07 -4.6660262e-07 -2.5462721e-07 -515.1283 0 461024 -515.1283 -515.1283 -4.1026486e-06 -3.6893825e-06 -3.1664251e-06 -5.4521382e-06 -515.1283 0 Loop time of 1.2049 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 = -515.126206783 -515.128297559 -515.128297559 Force two-norm initial, final = 0.569838 5.78627e-09 Force max component initial, final = 0.494536 4.31152e-09 Final line search alpha, max atom move = 1 4.31152e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.054 | 1.054 | 1.054 | 0.0 | 87.47 Neigh | 0.032714 | 0.032714 | 0.032714 | 0.0 | 2.72 Comm | 0.029277 | 0.029277 | 0.029277 | 0.0 | 2.43 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.07 Other | | 0.08793 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27974 ave 27974 max 27974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27974 Ave neighs/atom = 241.155 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 : 461024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461024 -515.25141 -515.25141 -179.64907 304.48163 -175.88254 -667.5463 -515.25141 0 461100 -515.25356 -515.25356 -48.195285 -74.51396 -7.7525691 -62.319327 -515.25356 0 461200 -515.25359 -515.25359 -0.31820324 2.4746008 1.6594358 -5.0886463 -515.25359 0 461300 -515.25359 -515.25359 0.41808015 0.52282433 -0.34732977 1.0787459 -515.25359 0 461400 -515.25359 -515.25359 -0.076764661 0.047116134 -0.25679402 -0.020616095 -515.25359 0 461417 -515.25359 -515.25359 0.0043155097 -0.13055295 0.10278587 0.040713616 -515.25359 0 Loop time of 0.72086 on 1 procs for 393 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.251411166 -515.253591096 -515.253591096 Force two-norm initial, final = 0.627592 0.000135806 Force max component initial, final = 0.527741 0.000103173 Final line search alpha, max atom move = 1 0.000103173 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60643 | 0.60643 | 0.60643 | 0.0 | 84.13 Neigh | 0.043732 | 0.043732 | 0.043732 | 0.0 | 6.07 Comm | 0.018512 | 0.018512 | 0.018512 | 0.0 | 2.57 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.07 Other | | 0.05158 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27982 ave 27982 max 27982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27982 Ave neighs/atom = 241.224 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 : 461417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461417 -515.37685 -515.37685 -155.50839 378.14282 -184.78174 -659.88626 -515.37685 0 461500 -515.37874 -515.37874 -5.9168321 -14.514598 11.358723 -14.594621 -515.37874 0 461600 -515.37881 -515.37881 0.95268933 -2.3465672 0.66969438 4.5349408 -515.37881 0 461700 -515.37881 -515.37881 -1.1304249 -0.50880059 -2.4730486 -0.40942556 -515.37881 0 461800 -515.37881 -515.37881 -0.062165789 -0.033266325 -0.068672495 -0.084558547 -515.37881 0 461900 -515.37881 -515.37881 -0.012949083 -0.013606717 -0.01716867 -0.0080718626 -515.37881 0 462000 -515.37881 -515.37881 -0.015509952 -0.017392675 -0.017695475 -0.011441706 -515.37881 0 462100 -515.37881 -515.37881 -0.0014601459 0.0036799755 -0.0058623107 -0.0021981025 -515.37881 0 462200 -515.37881 -515.37881 -5.9575056e-06 2.5425673e-06 -2.9849123e-06 -1.7430172e-05 -515.37881 0 462243 -515.37881 -515.37881 -1.3648318e-06 1.2932196e-05 -9.4938739e-06 -7.5328177e-06 -515.37881 0 Loop time of 1.47663 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 = -515.376848373 -515.378809979 -515.378809979 Force two-norm initial, final = 0.645744 1.40726e-08 Force max component initial, final = 0.521571 1.02176e-08 Final line search alpha, max atom move = 1 1.02176e-08 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2688 | 1.2688 | 1.2688 | 0.0 | 85.92 Neigh | 0.06154 | 0.06154 | 0.06154 | 0.0 | 4.17 Comm | 0.037013 | 0.037013 | 0.037013 | 0.0 | 2.51 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.0010028 | 0.0010028 | 0.0010028 | 0.0 | 0.07 Other | | 0.1081 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27955 ave 27955 max 27955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27955 Ave neighs/atom = 240.991 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 : 462243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462243 -515.49177 -515.49177 -121.50108 418.4518 -182.48969 -600.46537 -515.49177 0 462300 -515.49318 -515.49318 29.94828 35.493735 21.540926 32.810179 -515.49318 0 462400 -515.49327 -515.49327 -2.9643339 -5.0855143 -3.1733336 -0.63415366 -515.49327 0 462500 -515.49327 -515.49327 -0.11926016 -1.1302842 -0.6422941 1.4147979 -515.49327 0 462600 -515.49327 -515.49327 -0.75302798 -1.4877172 0.035613847 -0.8069806 -515.49327 0 462700 -515.49327 -515.49327 -0.015939117 -0.032938775 -0.0047478298 -0.010130747 -515.49327 0 462800 -515.49327 -515.49327 -0.00077880073 -0.0010010835 -0.00055909701 -0.00077622168 -515.49327 0 462900 -515.49327 -515.49327 -2.8313849e-06 -2.7540499e-06 -2.006933e-06 -3.7331717e-06 -515.49327 0 463000 -515.49327 -515.49327 5.2695459e-08 1.0427279e-07 4.7382326e-08 6.4312605e-09 -515.49327 0 463098 -515.49327 -515.49327 -4.912579e-10 -2.6516921e-11 3.8715143e-09 -5.3187711e-09 -515.49327 0 Loop time of 1.48165 on 1 procs for 855 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.491766136 -515.493267121 -515.493267121 Force two-norm initial, final = 0.617444 5.8e-12 Force max component initial, final = 0.474517 4.20366e-12 Final line search alpha, max atom move = 1 4.20366e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.267 | 1.267 | 1.267 | 0.0 | 85.51 Neigh | 0.069971 | 0.069971 | 0.069971 | 0.0 | 4.72 Comm | 0.037323 | 0.037323 | 0.037323 | 0.0 | 2.52 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.02 Modify | 0.00099921 | 0.00099921 | 0.00099921 | 0.0 | 0.07 Other | | 0.1061 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27965 ave 27965 max 27965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27965 Ave neighs/atom = 241.078 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 : 463098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463098 -515.5852 -515.5852 -82.359369 412.56334 -167.19034 -492.4511 -515.5852 0 463100 -515.58529 -515.58529 -94.786541 -137.15949 -101.11445 -46.085679 -515.58529 0 463200 -515.58612 -515.58612 3.2095077 15.932463 -17.409066 11.105127 -515.58612 0 463300 -515.58613 -515.58613 0.26339278 -0.30829891 0.21973967 0.87873756 -515.58613 0 463400 -515.58613 -515.58613 0.27688242 0.39204052 -0.031409665 0.4700164 -515.58613 0 463500 -515.58613 -515.58613 -0.0044621853 -0.0077319142 0.0020893232 -0.0077439648 -515.58613 0 463600 -515.58613 -515.58613 -0.00030509653 0.00018557833 -0.00086268631 -0.0002381816 -515.58613 0 463700 -515.58613 -515.58613 -6.7310059e-07 -7.1966361e-07 -5.6296467e-07 -7.3667351e-07 -515.58613 0 463800 -515.58613 -515.58613 -1.3380868e-09 1.7232058e-08 2.1995667e-09 -2.3445886e-08 -515.58613 0 463808 -515.58613 -515.58613 -1.281352e-08 -2.6535737e-08 -3.3853594e-09 -8.519463e-09 -515.58613 0 Loop time of 1.21102 on 1 procs for 710 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.585201278 -515.586129668 -515.586129668 Force two-norm initial, final = 0.539037 2.32637e-11 Force max component initial, final = 0.389104 2.09602e-11 Final line search alpha, max atom move = 1 2.09602e-11 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0513 | 1.0513 | 1.0513 | 0.0 | 86.81 Neigh | 0.04031 | 0.04031 | 0.04031 | 0.0 | 3.33 Comm | 0.029731 | 0.029731 | 0.029731 | 0.0 | 2.46 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 0.07 Other | | 0.08868 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27953 ave 27953 max 27953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27953 Ave neighs/atom = 240.974 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 : 463808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463808 -515.64726 -515.64726 -44.473078 352.8651 -141.29762 -344.98672 -515.64726 0 463900 -515.64767 -515.64767 -1.61499 1.0547454 -3.0954648 -2.8042505 -515.64767 0 464000 -515.64767 -515.64767 -0.095666358 -0.2032494 0.091499207 -0.17524888 -515.64767 0 464100 -515.64767 -515.64767 -0.0012314088 0.00014375536 0.0035789694 -0.0074169512 -515.64767 0 464200 -515.64767 -515.64767 3.9977586e-05 0.00016460461 0.0055963458 -0.0056410176 -515.64767 0 464300 -515.64767 -515.64767 8.231315e-06 7.4931039e-06 8.627678e-06 8.5731632e-06 -515.64767 0 464351 -515.64767 -515.64767 -6.7549141e-09 1.7093133e-08 4.0646094e-09 -4.1422485e-08 -515.64767 0 Loop time of 0.955928 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 = -515.647263662 -515.647670399 -515.647670399 Force two-norm initial, final = 0.412978 3.97549e-11 Force max component initial, final = 0.278785 3.27294e-11 Final line search alpha, max atom move = 1 3.27294e-11 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81675 | 0.81675 | 0.81675 | 0.0 | 85.44 Neigh | 0.044116 | 0.044116 | 0.044116 | 0.0 | 4.62 Comm | 0.024467 | 0.024467 | 0.024467 | 0.0 | 2.56 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.07 Other | | 0.06983 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27940 ave 27940 max 27940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27940 Ave neighs/atom = 240.862 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 : 464351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464351 -515.67047 -515.67047 -13.598849 240.27375 -110.56709 -170.50321 -515.67047 0 464400 -515.67054 -515.67054 -1.8261971 0.56387304 -1.3487577 -4.6937066 -515.67054 0 464500 -515.67055 -515.67055 1.0112871 -1.4054993 5.5899253 -1.1505646 -515.67055 0 464600 -515.67055 -515.67055 0.9398016 -0.91365769 2.3301536 1.4029089 -515.67055 0 464700 -515.67055 -515.67055 0.36130387 -0.37050163 0.22280055 1.2316127 -515.67055 0 464800 -515.67055 -515.67055 0.26688774 0.38500379 -0.1519196 0.56757902 -515.67055 0 464900 -515.67055 -515.67055 0.0035021755 0.0035995917 0.0055890634 0.0013178714 -515.67055 0 465000 -515.67055 -515.67055 9.4713849e-05 0.00020769591 0.0010831131 -0.0010066675 -515.67055 0 465100 -515.67055 -515.67055 -6.6426057e-08 4.3733414e-06 -6.1624293e-06 1.5898097e-06 -515.67055 0 465200 -515.67055 -515.67055 -3.8640362e-08 -6.1408258e-08 1.3774176e-08 -6.8287006e-08 -515.67055 0 465209 -515.67055 -515.67055 -2.1562585e-08 -1.7981317e-08 2.8527208e-09 -4.9559158e-08 -515.67055 0 Loop time of 1.44806 on 1 procs for 858 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.670465624 -515.670547968 -515.670547968 Force two-norm initial, final = 0.250232 4.79983e-11 Force max component initial, final = 0.18982 3.91547e-11 Final line search alpha, max atom move = 1 3.91547e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2888 | 1.2888 | 1.2888 | 0.0 | 89.00 Neigh | 0.014556 | 0.014556 | 0.014556 | 0.0 | 1.01 Comm | 0.034652 | 0.034652 | 0.034652 | 0.0 | 2.39 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.02 Modify | 0.0010312 | 0.0010312 | 0.0010312 | 0.0 | 0.07 Other | | 0.1088 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27942 ave 27942 max 27942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27942 Ave neighs/atom = 240.879 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 : 465209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465209 -515.6507 -515.6507 12.444334 92.447181 -75.921047 20.806868 -515.6507 0 465300 -515.65075 -515.65075 1.3944001 1.1599828 4.0048257 -0.9816084 -515.65075 0 465400 -515.65075 -515.65075 -0.88662269 -0.58891993 -0.48674794 -1.5842002 -515.65075 0 465500 -515.65075 -515.65075 0.39242182 1.3242903 0.82637811 -0.973403 -515.65075 0 465600 -515.65075 -515.65075 -0.37778907 -0.077009675 -0.51715695 -0.53920059 -515.65075 0 465700 -515.65075 -515.65075 0.0021214903 0.0033200343 0.0013502667 0.0016941699 -515.65075 0 465747 -515.65075 -515.65075 -1.5258157e-05 -7.8048142e-06 1.8157779e-05 -5.6127436e-05 -515.65075 0 Loop time of 0.861267 on 1 procs for 538 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.650703383 -515.650754411 -515.650754411 Force two-norm initial, final = 0.103485 8.83767e-08 Force max component initial, final = 0.0730335 4.43409e-08 Final line search alpha, max atom move = 1 4.43409e-08 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77355 | 0.77355 | 0.77355 | 0.0 | 89.82 Neigh | 0.0033977 | 0.0033977 | 0.0033977 | 0.0 | 0.39 Comm | 0.019956 | 0.019956 | 0.019956 | 0.0 | 2.32 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.07 Other | | 0.06359 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27932 ave 27932 max 27932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27932 Ave neighs/atom = 240.793 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 465747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465747 -515.58776 -515.58776 38.17983 -66.202694 -38.34175 219.08393 -515.58776 0 465800 -515.58811 -515.58811 3.6755983 5.0989278 -13.098303 19.02617 -515.58811 0 465900 -515.58812 -515.58812 -0.13644333 -0.029972788 -0.21853242 -0.16082477 -515.58812 0 466000 -515.58812 -515.58812 -0.030445225 -0.0036758445 -0.037280401 -0.050379431 -515.58812 0 466100 -515.58812 -515.58812 3.6742226e-05 -0.00094089821 -0.0071966388 0.0082477637 -515.58812 0 466168 -515.58812 -515.58812 -0.0001451081 -0.00013774847 -9.7633049e-05 -0.00019994279 -515.58812 0 Loop time of 0.757274 on 1 procs for 421 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.587762746 -515.588117854 -515.588117854 Force two-norm initial, final = 0.205759 2.07733e-07 Force max component initial, final = 0.173079 1.57949e-07 Final line search alpha, max atom move = 1 1.57949e-07 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65552 | 0.65552 | 0.65552 | 0.0 | 86.56 Neigh | 0.025738 | 0.025738 | 0.025738 | 0.0 | 3.40 Comm | 0.018775 | 0.018775 | 0.018775 | 0.0 | 2.48 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.07 Other | | 0.05659 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27940 ave 27940 max 27940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27940 Ave neighs/atom = 240.862 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 : 466168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466168 -515.48539 -515.48539 66.309512 -211.42973 -0.50030103 410.85857 -515.48539 0 466200 -515.48629 -515.48629 -5.5704379 -14.557175 -4.6923036 2.538165 -515.48629 0 466300 -515.48636 -515.48636 -0.18916442 0.71515902 -0.89525102 -0.38740125 -515.48636 0 466400 -515.48636 -515.48636 -0.21772297 -0.61407726 -0.16568394 0.12659228 -515.48636 0 466500 -515.48636 -515.48636 -0.016745535 -0.034078916 -0.043592993 0.027435304 -515.48636 0 466600 -515.48636 -515.48636 4.0326843e-06 4.183746e-06 4.052823e-06 3.8614839e-06 -515.48636 0 466700 -515.48636 -515.48636 1.0737794e-07 6.2761024e-08 1.5911964e-07 1.0025316e-07 -515.48636 0 466780 -515.48636 -515.48636 9.0495642e-09 4.2874753e-09 1.7425889e-08 5.4353286e-09 -515.48636 0 Loop time of 1.04789 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 = -515.485386298 -515.486356531 -515.486356531 Force two-norm initial, final = 0.393394 1.52126e-11 Force max component initial, final = 0.324598 1.37679e-11 Final line search alpha, max atom move = 1 1.37679e-11 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92081 | 0.92081 | 0.92081 | 0.0 | 87.87 Neigh | 0.023451 | 0.023451 | 0.023451 | 0.0 | 2.24 Comm | 0.02558 | 0.02558 | 0.02558 | 0.0 | 2.44 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.07 Other | | 0.07712 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27928 ave 27928 max 27928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27928 Ave neighs/atom = 240.759 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466780 -515.35085 -515.35085 98.686967 -321.56457 34.718744 582.90673 -515.35085 0 466800 -515.3525 -515.3525 -5.8139644 -28.735255 -48.842359 60.13572 -515.3525 0 466900 -515.35265 -515.35265 -0.83092215 0.49590622 -0.19330568 -2.795367 -515.35265 0 467000 -515.35265 -515.35265 -0.13092894 -0.061995537 -0.66313305 0.33234176 -515.35265 0 467100 -515.35265 -515.35265 0.094721945 0.30752497 0.09683774 -0.12019687 -515.35265 0 467200 -515.35265 -515.35265 0.035091139 -0.0049926234 -0.0088847858 0.11915083 -515.35265 0 467237 -515.35265 -515.35265 -0.0024740769 -0.0026126206 -0.0028739502 -0.0019356599 -515.35265 0 Loop time of 0.812105 on 1 procs for 457 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.350848447 -515.352653728 -515.352653728 Force two-norm initial, final = 0.561105 3.82583e-06 Force max component initial, final = 0.460563 2.2709e-06 Final line search alpha, max atom move = 1 2.2709e-06 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70328 | 0.70328 | 0.70328 | 0.0 | 86.60 Neigh | 0.028068 | 0.028068 | 0.028068 | 0.0 | 3.46 Comm | 0.019997 | 0.019997 | 0.019997 | 0.0 | 2.46 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.07 Other | | 0.06003 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27949 ave 27949 max 27949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27949 Ave neighs/atom = 240.94 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 : 467237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467237 -515.19416 -515.19416 139.34614 -377.53176 66.258806 729.31137 -515.19416 0 467300 -515.19676 -515.19676 -44.851436 -16.271691 -65.326919 -52.955698 -515.19676 0 467400 -515.19689 -515.19689 -4.2402815 -6.8189021 1.2565973 -7.1585396 -515.19689 0 467500 -515.19689 -515.19689 -2.5522614 -3.9873215 -1.2603094 -2.4091532 -515.19689 0 467600 -515.1969 -515.1969 -0.25995313 -0.032936385 -0.82087291 0.073949896 -515.1969 0 467700 -515.1969 -515.1969 -0.74625817 -0.85517073 -1.0070726 -0.37653117 -515.1969 0 467759 -515.1969 -515.1969 0.010497623 0.012226255 0.010341186 0.0089254284 -515.1969 0 Loop time of 0.961166 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 = -515.19415765 -515.196896145 -515.196896145 Force two-norm initial, final = 0.690824 2.03606e-05 Force max component initial, final = 0.576316 9.66534e-06 Final line search alpha, max atom move = 1 9.66534e-06 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78869 | 0.78869 | 0.78869 | 0.0 | 82.06 Neigh | 0.07923 | 0.07923 | 0.07923 | 0.0 | 8.24 Comm | 0.025625 | 0.025625 | 0.025625 | 0.0 | 2.67 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.01 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.06 Other | | 0.06689 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27945 ave 27945 max 27945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27945 Ave neighs/atom = 240.905 Neighbor list builds = 112 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 : 467759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467759 -515.11574 -515.11574 157.69311 61.97556 -118.3604 529.46418 -515.11574 0 467800 -515.11669 -515.11669 9.4854487 28.909623 8.9935968 -9.4468733 -515.11669 0 467900 -515.11677 -515.11677 1.2155371 2.7693456 7.3593207 -6.4820549 -515.11677 0 468000 -515.11677 -515.11677 -0.13305602 0.097580375 -0.17741713 -0.3193313 -515.11677 0 468100 -515.11677 -515.11677 -0.0072977001 0.0024784343 -0.02652405 0.0021525153 -515.11677 0 468200 -515.11677 -515.11677 2.8766483e-07 1.0689403e-06 7.0548975e-07 -9.1143555e-07 -515.11677 0 468300 -515.11677 -515.11677 -3.2373737e-08 -8.4380366e-08 1.5268936e-08 -2.8009781e-08 -515.11677 0 468327 -515.11677 -515.11677 1.5095636e-09 2.0754848e-09 -6.1281213e-10 3.0660181e-09 -515.11677 0 Loop time of 0.962026 on 1 procs for 568 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.115739837 -515.116769736 -515.116769736 Force two-norm initial, final = 0.449857 4.78116e-12 Force max component initial, final = 0.418474 2.42317e-12 Final line search alpha, max atom move = 1 2.42317e-12 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83211 | 0.83211 | 0.83211 | 0.0 | 86.50 Neigh | 0.0365 | 0.0365 | 0.0365 | 0.0 | 3.79 Comm | 0.023697 | 0.023697 | 0.023697 | 0.0 | 2.46 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.07 Other | | 0.06894 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27945 ave 27945 max 27945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27945 Ave neighs/atom = 240.905 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 : 468327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468327 -514.9365 -514.9365 228.31575 -330.12773 82.097515 932.97747 -514.9365 0 468400 -514.94097 -514.94097 -1.6994728 -9.1765328 15.847492 -11.769377 -514.94097 0 468500 -514.941 -514.941 -3.391233 -3.4001379 -1.6241932 -5.149368 -514.941 0 468600 -514.941 -514.941 -0.46487367 -5.3844913 0.26505793 3.7248123 -514.941 0 468700 -514.941 -514.941 0.098733759 0.076001392 -0.021405009 0.24160489 -514.941 0 468800 -514.941 -514.941 0.0028727238 0.0021273171 -0.00081780016 0.0073086545 -514.941 0 468900 -514.941 -514.941 0.00028465065 0.0003825441 0.00020042884 0.00027097901 -514.941 0 469000 -514.941 -514.941 4.9539175e-07 5.6135381e-07 1.2423079e-06 -3.1748645e-07 -514.941 0 469057 -514.941 -514.941 -1.9025799e-08 -3.805002e-08 -4.1453571e-09 -1.4882021e-08 -514.941 0 Loop time of 1.23329 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 = -514.93649733 -514.940998757 -514.940998757 Force two-norm initial, final = 0.833765 1.67613e-10 Force max component initial, final = 0.737525 3.00945e-11 Final line search alpha, max atom move = 1 3.00945e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0639 | 1.0639 | 1.0639 | 0.0 | 86.27 Neigh | 0.049948 | 0.049948 | 0.049948 | 0.0 | 4.05 Comm | 0.030794 | 0.030794 | 0.030794 | 0.0 | 2.50 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.06 Other | | 0.08765 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27929 ave 27929 max 27929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27929 Ave neighs/atom = 240.767 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 : 469057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469057 -514.76507 -514.76507 285.05178 -255.88878 101.40765 1009.6365 -514.76507 0 469100 -514.77003 -514.77003 -5.4910884 -5.6463445 -9.6271515 -1.1997693 -514.77003 0 469200 -514.77034 -514.77034 -0.62505159 4.567327 -2.3824163 -4.0600655 -514.77034 0 469300 -514.77034 -514.77034 -1.6613997 -0.50055449 -1.9144454 -2.5691992 -514.77034 0 469400 -514.77034 -514.77034 -0.57638739 0.31780925 -0.80101171 -1.2459597 -514.77034 0 469500 -514.77034 -514.77034 -0.0043848067 0.11108469 -0.047521221 -0.076717894 -514.77034 0 469600 -514.77034 -514.77034 0.0039673944 0.0043501559 0.013228374 -0.0056763472 -514.77034 0 469700 -514.77034 -514.77034 0.00021478462 0.0006083517 5.832888e-05 -2.2326727e-05 -514.77034 0 469800 -514.77034 -514.77034 -0.00012421749 -7.9271567e-05 -0.00017228614 -0.00012109477 -514.77034 0 469900 -514.77034 -514.77034 2.3535602e-07 2.5370507e-07 3.0351922e-07 1.4884379e-07 -514.77034 0 469978 -514.77034 -514.77034 -1.8072399e-09 -5.3641696e-09 -2.0719885e-09 2.0144383e-09 -514.77034 0 Loop time of 1.58488 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 = -514.765066292 -514.77034064 -514.77034064 Force two-norm initial, final = 0.876938 8.27718e-12 Force max component initial, final = 0.798388 4.24422e-12 Final line search alpha, max atom move = 1 4.24422e-12 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3852 | 1.3852 | 1.3852 | 0.0 | 87.40 Neigh | 0.042975 | 0.042975 | 0.042975 | 0.0 | 2.71 Comm | 0.038679 | 0.038679 | 0.038679 | 0.0 | 2.44 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.02 Modify | 0.0010853 | 0.0010853 | 0.0010853 | 0.0 | 0.07 Other | | 0.1167 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27917 ave 27917 max 27917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27917 Ave neighs/atom = 240.664 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 : 469978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469978 -514.61025 -514.61025 325.26163 -153.27705 105.073 1023.9889 -514.61025 0 470000 -514.61486 -514.61486 -142.76987 123.07045 -643.34022 91.960169 -514.61486 0 470100 -514.61573 -514.61573 -32.442991 -35.256859 -42.097781 -19.974334 -514.61573 0 470200 -514.61575 -514.61575 -0.66784843 -1.1197048 3.0275544 -3.9113949 -514.61575 0 470300 -514.61576 -514.61576 1.2579291 1.0602009 -2.6697933 5.3833796 -514.61576 0 470400 -514.61576 -514.61576 -0.2278813 -0.14450724 -0.32620858 -0.21292807 -514.61576 0 470500 -514.61576 -514.61576 -0.0032855497 0.0069591386 -0.0080212729 -0.0087945149 -514.61576 0 470587 -514.61576 -514.61576 0.00015688118 3.578118e-05 0.00025534269 0.00017951966 -514.61576 0 Loop time of 1.07873 on 1 procs for 609 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.610249343 -514.615756432 -514.615756432 Force two-norm initial, final = 0.870339 2.49518e-07 Force max component initial, final = 0.810083 2.02093e-07 Final line search alpha, max atom move = 1 2.02093e-07 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91032 | 0.91032 | 0.91032 | 0.0 | 84.39 Neigh | 0.063634 | 0.063634 | 0.063634 | 0.0 | 5.90 Comm | 0.027972 | 0.027972 | 0.027972 | 0.0 | 2.59 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.07 Other | | 0.07592 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27902 ave 27902 max 27902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27902 Ave neighs/atom = 240.534 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 : 470587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470587 -514.48024 -514.48024 338.22807 -48.125274 94.491915 968.31757 -514.48024 0 470600 -514.48388 -514.48388 251.42055 321.26362 -65.577128 498.57517 -514.48388 0 470700 -514.48527 -514.48527 -10.338051 -5.7092668 -16.138867 -9.1660201 -514.48527 0 470800 -514.48529 -514.48529 4.1124219 8.8870105 5.7664405 -2.3161852 -514.48529 0 470900 -514.48529 -514.48529 -1.1422871 -0.92184105 -1.4608092 -1.0442112 -514.48529 0 471000 -514.48529 -514.48529 0.0032812797 0.0015405119 0.008161044 0.00014228305 -514.48529 0 471017 -514.48529 -514.48529 0.0068598813 0.0036659474 -0.00038932217 0.017303019 -514.48529 0 Loop time of 0.774907 on 1 procs for 430 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.48024164 -514.485286823 -514.485286823 Force two-norm initial, final = 0.81267 1.64922e-05 Force max component initial, final = 0.766427 1.36957e-05 Final line search alpha, max atom move = 1 1.36957e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64614 | 0.64614 | 0.64614 | 0.0 | 83.38 Neigh | 0.053444 | 0.053444 | 0.053444 | 0.0 | 6.90 Comm | 0.020797 | 0.020797 | 0.020797 | 0.0 | 2.68 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.07 Other | | 0.05385 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27854 ave 27854 max 27854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27854 Ave neighs/atom = 240.121 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 : 471017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471017 -514.37952 -514.37952 318.26693 35.387041 74.238721 845.17504 -514.37952 0 471100 -514.38339 -514.38339 -8.6789715 -6.57906 -8.0967535 -11.361101 -514.38339 0 471200 -514.38345 -514.38345 -1.6884474 -2.6427353 -1.4245362 -0.99807072 -514.38345 0 471300 -514.38345 -514.38345 -0.37026232 -0.1330101 -2.6517769 1.6740001 -514.38345 0 471400 -514.38345 -514.38345 1.1968853 1.8474983 1.1257385 0.61741921 -514.38345 0 471500 -514.38345 -514.38345 -0.11129963 -0.19519804 -0.10109087 -0.037609975 -514.38345 0 471600 -514.38345 -514.38345 -0.01163206 -0.0079486771 -0.01476592 -0.012181583 -514.38345 0 471700 -514.38345 -514.38345 -0.0013960699 -0.0041163194 0.0029646105 -0.0030365008 -514.38345 0 471702 -514.38345 -514.38345 -0.0035527148 0.0011380905 -0.0051448037 -0.0066514313 -514.38345 0 Loop time of 1.18718 on 1 procs for 685 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.379515103 -514.383453772 -514.383453772 Force two-norm initial, final = 0.706343 9.62206e-06 Force max component initial, final = 0.66932 5.26771e-06 Final line search alpha, max atom move = 1 5.26771e-06 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0232 | 1.0232 | 1.0232 | 0.0 | 86.19 Neigh | 0.049655 | 0.049655 | 0.049655 | 0.0 | 4.18 Comm | 0.02936 | 0.02936 | 0.02936 | 0.0 | 2.47 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.07 Other | | 0.08399 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27816 ave 27816 max 27816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27816 Ave neighs/atom = 239.793 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 471702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471702 -514.30923 -514.30923 262.53789 74.322583 50.730399 662.56069 -514.30923 0 471800 -514.31167 -514.31167 0.14195731 -0.47085447 2.0075406 -1.1108142 -514.31167 0 471900 -514.31169 -514.31169 -0.6981378 -3.3666348 1.7606377 -0.48841629 -514.31169 0 472000 -514.31169 -514.31169 0.1206313 1.0303342 -0.73724847 0.068808136 -514.31169 0 472100 -514.31169 -514.31169 -0.091954224 -0.085487533 -0.12296664 -0.067408499 -514.31169 0 472200 -514.31169 -514.31169 6.9519078e-05 -0.00014530541 2.0842887e-05 0.00033301976 -514.31169 0 472251 -514.31169 -514.31169 -0.0004952201 -0.00053868765 -0.00039229207 -0.00055468058 -514.31169 0 Loop time of 0.953949 on 1 procs for 549 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.309233975 -514.311689877 -514.311689877 Force two-norm initial, final = 0.554263 6.91665e-07 Force max component initial, final = 0.524976 4.3952e-07 Final line search alpha, max atom move = 1 4.3952e-07 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81613 | 0.81613 | 0.81613 | 0.0 | 85.55 Neigh | 0.046027 | 0.046027 | 0.046027 | 0.0 | 4.82 Comm | 0.02388 | 0.02388 | 0.02388 | 0.0 | 2.50 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.07 Other | | 0.06715 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27814 ave 27814 max 27814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27814 Ave neighs/atom = 239.776 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 : 472251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472251 -514.26857 -514.26857 179.72879 73.09787 28.700939 437.38755 -514.26857 0 472300 -514.26956 -514.26956 -10.090237 -22.387639 -13.254207 5.3711364 -514.26956 0 472400 -514.26963 -514.26963 -0.98147234 -1.8750948 1.3917479 -2.4610701 -514.26963 0 472500 -514.26963 -514.26963 -0.85500563 -1.2116131 0.57331901 -1.9267228 -514.26963 0 472600 -514.26963 -514.26963 0.15038291 0.27064868 -0.33438872 0.51488879 -514.26963 0 472700 -514.26963 -514.26963 0.0026725023 -0.025050717 0.06281086 -0.029742637 -514.26963 0 472759 -514.26963 -514.26963 0.011125396 0.0052255326 0.0093658151 0.01878484 -514.26963 0 Loop time of 0.882879 on 1 procs for 508 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.268573836 -514.269630753 -514.269630753 Force two-norm initial, final = 0.366707 1.78588e-05 Force max component initial, final = 0.346714 1.48912e-05 Final line search alpha, max atom move = 1 1.48912e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75244 | 0.75244 | 0.75244 | 0.0 | 85.23 Neigh | 0.045959 | 0.045959 | 0.045959 | 0.0 | 5.21 Comm | 0.022071 | 0.022071 | 0.022071 | 0.0 | 2.50 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.07 Other | | 0.06169 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27820 ave 27820 max 27820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27820 Ave neighs/atom = 239.828 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 : 472759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472759 -514.25622 -514.25622 77.987227 40.429723 6.8434988 186.68846 -514.25622 0 472800 -514.25638 -514.25638 6.2861042 5.1672313 6.2128159 7.4782653 -514.25638 0 472900 -514.2564 -514.2564 0.796802 1.3085947 -0.62782672 1.709638 -514.2564 0 473000 -514.2564 -514.2564 0.23082889 0.066977758 0.21210622 0.4134027 -514.2564 0 473045 -514.2564 -514.2564 -0.030631042 -0.05030394 -0.021155735 -0.020433452 -514.2564 0 Loop time of 0.494451 on 1 procs for 286 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.256219692 -514.256401529 -514.256401529 Force two-norm initial, final = 0.156526 5.2815e-05 Force max component initial, final = 0.148031 3.98914e-05 Final line search alpha, max atom move = 1 3.98914e-05 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42508 | 0.42508 | 0.42508 | 0.0 | 85.97 Neigh | 0.021693 | 0.021693 | 0.021693 | 0.0 | 4.39 Comm | 0.012316 | 0.012316 | 0.012316 | 0.0 | 2.49 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.06 Other | | 0.03498 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27812 ave 27812 max 27812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27812 Ave neighs/atom = 239.759 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 : 473045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473045 -514.27128 -514.27128 -33.204609 -11.498766 -15.549618 -72.565443 -514.27128 0 473100 -514.27138 -514.27138 3.9656362 -0.56314866 9.5090001 2.9510571 -514.27138 0 473200 -514.27138 -514.27138 -0.56992477 -2.5090254 -3.6356105 4.4348615 -514.27138 0 473300 -514.27139 -514.27139 -1.0232328 3.8128482 -3.8515696 -3.030977 -514.27139 0 473400 -514.27139 -514.27139 0.3426135 0.35547236 0.32329695 0.34907118 -514.27139 0 473500 -514.27139 -514.27139 0.0035690309 0.003614356 0.0091331704 -0.0020404339 -514.27139 0 473600 -514.27139 -514.27139 0.00073561465 0.00043210795 0.00092611129 0.0008486247 -514.27139 0 473651 -514.27139 -514.27139 -2.3810266e-05 -3.0772348e-05 3.1434239e-06 -4.3801876e-05 -514.27139 0 Loop time of 1.08103 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 = -514.271282139 -514.271386377 -514.271386377 Force two-norm initial, final = 0.0705761 7.5334e-08 Force max component initial, final = 0.0575463 3.47355e-08 Final line search alpha, max atom move = 1 3.47355e-08 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94269 | 0.94269 | 0.94269 | 0.0 | 87.20 Neigh | 0.032567 | 0.032567 | 0.032567 | 0.0 | 3.01 Comm | 0.026182 | 0.026182 | 0.026182 | 0.0 | 2.42 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.07 Other | | 0.0787 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27825 ave 27825 max 27825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27825 Ave neighs/atom = 239.871 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 : 473651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473651 -514.31374 -514.31374 -138.71092 -56.014982 -36.570171 -323.54762 -514.31374 0 473700 -514.31449 -514.31449 2.2675821 28.404208 -15.395164 -6.2062984 -514.31449 0 473800 -514.31456 -514.31456 -2.1229733 0.074168107 1.8006203 -8.2437081 -514.31456 0 473900 -514.31456 -514.31456 4.3740434 3.5452438 5.481332 4.0955543 -514.31456 0 474000 -514.31456 -514.31456 1.3851284 1.3981285 0.8095641 1.9476927 -514.31456 0 474100 -514.31456 -514.31456 0.09229464 0.33557184 -0.18987755 0.13118963 -514.31456 0 474200 -514.31456 -514.31456 0.03409479 0.051503154 0.0086575952 0.042123621 -514.31456 0 474300 -514.31456 -514.31456 0.013921005 0.0043099896 0.021333464 0.01611956 -514.31456 0 474400 -514.31456 -514.31456 -0.00084144611 -0.0015726608 -0.0024941843 0.0015425068 -514.31456 0 474500 -514.31456 -514.31456 1.2026545e-07 3.8261218e-07 -2.0287876e-06 2.0069718e-06 -514.31456 0 474551 -514.31456 -514.31456 -1.9968653e-08 -3.5893557e-08 -5.062175e-09 -1.8950226e-08 -514.31456 0 Loop time of 1.56763 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 = -514.313735035 -514.314563014 -514.314563014 Force two-norm initial, final = 0.280209 3.29765e-11 Force max component initial, final = 0.256564 2.84568e-11 Final line search alpha, max atom move = 1 2.84568e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3565 | 1.3565 | 1.3565 | 0.0 | 86.53 Neigh | 0.059891 | 0.059891 | 0.059891 | 0.0 | 3.82 Comm | 0.038305 | 0.038305 | 0.038305 | 0.0 | 2.44 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.0010684 | 0.0010684 | 0.0010684 | 0.0 | 0.07 Other | | 0.1116 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27841 ave 27841 max 27841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27841 Ave neighs/atom = 240.009 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 : 474551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474551 -514.38423 -514.38423 -232.72898 -79.782754 -57.204422 -561.19977 -514.38423 0 474600 -514.38613 -514.38613 36.579672 95.626972 19.560915 -5.4488701 -514.38613 0 474700 -514.38637 -514.38637 -16.061653 -2.3195916 -35.547326 -10.318041 -514.38637 0 474800 -514.38637 -514.38637 0.22155087 0.59124505 -2.0978737 2.1712812 -514.38637 0 474900 -514.38637 -514.38637 -0.065329331 -0.00067380696 -0.077457718 -0.11785647 -514.38637 0 475000 -514.38637 -514.38637 -0.0010043008 -0.0020473305 -0.00028122703 -0.00068434483 -514.38637 0 475100 -514.38637 -514.38637 -0.0012327042 -0.0013219353 -0.0013862469 -0.00098993058 -514.38637 0 475200 -514.38637 -514.38637 -0.00010724906 1.1639514e-05 -0.00016491599 -0.00016847069 -514.38637 0 475300 -514.38637 -514.38637 5.1722775e-08 -1.1735343e-06 1.2489621e-06 7.9740565e-08 -514.38637 0 475311 -514.38637 -514.38637 -1.0411674e-07 -3.1218721e-07 3.6906561e-08 -3.7069561e-08 -514.38637 0 Loop time of 1.37513 on 1 procs for 760 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.384225944 -514.386372737 -514.386372737 Force two-norm initial, final = 0.478858 5.24609e-10 Force max component initial, final = 0.444907 2.47412e-10 Final line search alpha, max atom move = 1 2.47412e-10 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.155 | 1.155 | 1.155 | 0.0 | 83.99 Neigh | 0.088425 | 0.088425 | 0.088425 | 0.0 | 6.43 Comm | 0.035258 | 0.035258 | 0.035258 | 0.0 | 2.56 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00088835 | 0.00088835 | 0.00088835 | 0.0 | 0.06 Other | | 0.09541 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27874 ave 27874 max 27874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27874 Ave neighs/atom = 240.293 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 : 475311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475311 -514.48355 -514.48355 -309.33144 -70.332377 -78.981426 -778.68051 -514.48355 0 475400 -514.48718 -514.48718 -23.517386 -30.992535 28.302456 -67.862078 -514.48718 0 475500 -514.48727 -514.48727 -5.5303709 -10.880336 5.0444014 -10.755178 -514.48727 0 475600 -514.48728 -514.48728 4.2736275 1.7503154 10.523338 0.54722867 -514.48728 0 475700 -514.48728 -514.48728 0.044175167 -0.060540792 0.39464742 -0.20158113 -514.48728 0 475800 -514.48728 -514.48728 0.0018282782 0.00012687276 -0.0060929334 0.011450895 -514.48728 0 475900 -514.48728 -514.48728 -9.9872875e-05 0.00031684233 0.00017290937 -0.00078937032 -514.48728 0 475983 -514.48728 -514.48728 -2.3550673e-06 -1.1871577e-06 -5.7620341e-06 -1.1600996e-07 -514.48728 0 Loop time of 1.22886 on 1 procs for 672 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.483549134 -514.487281675 -514.487281675 Force two-norm initial, final = 0.65792 4.89897e-09 Force max component initial, final = 0.617081 4.56404e-09 Final line search alpha, max atom move = 1 4.56404e-09 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0205 | 1.0205 | 1.0205 | 0.0 | 83.04 Neigh | 0.092198 | 0.092198 | 0.092198 | 0.0 | 7.50 Comm | 0.03164 | 0.03164 | 0.03164 | 0.0 | 2.57 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00080729 | 0.00080729 | 0.00080729 | 0.0 | 0.07 Other | | 0.08361 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27896 ave 27896 max 27896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27896 Ave neighs/atom = 240.483 Neighbor list builds = 137 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 : 475983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475983 -514.61145 -514.61145 -359.51682 -21.492928 -98.944099 -958.11344 -514.61145 0 476000 -514.61544 -514.61544 82.763473 143.82423 50.887764 53.578423 -514.61544 0 476100 -514.61658 -514.61658 -28.419226 -20.974643 -43.801561 -20.481475 -514.61658 0 476200 -514.61659 -514.61659 2.5815821 -1.0521918 4.0072339 4.7897042 -514.61659 0 476300 -514.61659 -514.61659 0.2877908 0.50784345 0.14473453 0.21079442 -514.61659 0 476400 -514.61659 -514.61659 -0.032612261 -0.023731349 -0.038390835 -0.035714599 -514.61659 0 476500 -514.61659 -514.61659 -0.0034355777 -0.0038803066 -0.005527785 -0.00089864167 -514.61659 0 476600 -514.61659 -514.61659 -5.4862758e-05 2.004266e-05 -0.00019137928 6.748345e-06 -514.61659 0 476700 -514.61659 -514.61659 -2.4335652e-07 -2.6494406e-07 -3.235459e-07 -1.4157959e-07 -514.61659 0 476800 -514.61659 -514.61659 8.7169645e-08 3.8842714e-08 1.1798707e-07 1.0467915e-07 -514.61659 0 476836 -514.61659 -514.61659 2.1845129e-08 1.4459118e-08 3.3704206e-08 1.7372061e-08 -514.61659 0 Loop time of 1.50745 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 = -514.611446112 -514.616594093 -514.616594093 Force two-norm initial, final = 0.804655 3.54168e-11 Force max component initial, final = 0.758905 2.66828e-11 Final line search alpha, max atom move = 1 2.66828e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2874 | 1.2874 | 1.2874 | 0.0 | 85.40 Neigh | 0.075952 | 0.075952 | 0.075952 | 0.0 | 5.04 Comm | 0.037666 | 0.037666 | 0.037666 | 0.0 | 2.50 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.02 Modify | 0.0010023 | 0.0010023 | 0.0010023 | 0.0 | 0.07 Other | | 0.1052 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27922 ave 27922 max 27922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27922 Ave neighs/atom = 240.707 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 : 476836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476836 -514.76492 -514.76492 -378.3486 57.157426 -111.366 -1080.8372 -514.76492 0 476900 -514.77057 -514.77057 71.635905 152.54674 55.352536 7.0084347 -514.77057 0 477000 -514.77091 -514.77091 -13.77732 -28.282367 5.379973 -18.429566 -514.77091 0 477100 -514.77092 -514.77092 2.9212851 5.6762773 2.3328195 0.75475835 -514.77092 0 477200 -514.77092 -514.77092 -0.080736941 -0.35679783 0.37489193 -0.26030493 -514.77092 0 477300 -514.77092 -514.77092 -0.35982504 -0.48099693 -0.47064042 -0.12783778 -514.77092 0 477400 -514.77092 -514.77092 0.11365886 0.23782416 0.11776968 -0.014617247 -514.77092 0 477500 -514.77092 -514.77092 0.025511448 0.019578714 0.040097381 0.016858248 -514.77092 0 477600 -514.77092 -514.77092 4.0577729e-05 -0.0004699874 0.00031781419 0.0002739064 -514.77092 0 477653 -514.77092 -514.77092 -1.1392719e-06 -1.1594152e-06 -1.0389289e-06 -1.2194716e-06 -514.77092 0 Loop time of 1.47448 on 1 procs for 817 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.764923001 -514.770915954 -514.770915954 Force two-norm initial, final = 0.907031 2.5978e-09 Force max component initial, final = 0.855652 9.65414e-10 Final line search alpha, max atom move = 1 9.65414e-10 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2625 | 1.2625 | 1.2625 | 0.0 | 85.62 Neigh | 0.069413 | 0.069413 | 0.069413 | 0.0 | 4.71 Comm | 0.036632 | 0.036632 | 0.036632 | 0.0 | 2.48 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.02 Modify | 0.0010192 | 0.0010192 | 0.0010192 | 0.0 | 0.07 Other | | 0.1047 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27922 ave 27922 max 27922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27922 Ave neighs/atom = 240.707 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 : 477653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477653 -514.93726 -514.93726 -363.65303 151.93653 -111.12458 -1131.771 -514.93726 0 477700 -514.94304 -514.94304 -12.921821 -5.8909792 -9.7894643 -23.08502 -514.94304 0 477800 -514.94331 -514.94331 1.4241341 -9.9505099 7.5482298 6.6746824 -514.94331 0 477900 -514.94331 -514.94331 2.6957 3.9222238 2.0152057 2.1496704 -514.94331 0 478000 -514.94331 -514.94331 0.2387478 0.20492072 0.25864637 0.25267632 -514.94331 0 478061 -514.94331 -514.94331 -0.0011875071 -0.01191519 0.010996358 -0.0026436893 -514.94331 0 Loop time of 0.726134 on 1 procs for 408 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.937256061 -514.94330757 -514.94330757 Force two-norm initial, final = 0.954875 1.32e-05 Force max component initial, final = 0.8955 9.42215e-06 Final line search alpha, max atom move = 1 9.42215e-06 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6196 | 0.6196 | 0.6196 | 0.0 | 85.33 Neigh | 0.036975 | 0.036975 | 0.036975 | 0.0 | 5.09 Comm | 0.018061 | 0.018061 | 0.018061 | 0.0 | 2.49 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.07 Other | | 0.05093 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27926 ave 27926 max 27926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27926 Ave neighs/atom = 240.741 Neighbor list builds = 53 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 : 478061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478061 -515.11813 -515.11813 -322.21683 238.52659 -96.174938 -1109.0022 -515.11813 0 478100 -515.12293 -515.12293 -173.24128 -291.28735 25.752365 -254.18886 -515.12293 0 478200 -515.12352 -515.12352 4.9147459 9.1073075 -2.1068988 7.743829 -515.12352 0 478300 -515.12353 -515.12353 7.5174292 3.4264592 10.841158 8.2846699 -515.12353 0 478400 -515.12353 -515.12353 0.47074375 0.49340902 1.1156327 -0.19681045 -515.12353 0 478500 -515.12353 -515.12353 0.031986626 0.11787703 0.027584749 -0.049501896 -515.12353 0 478600 -515.12353 -515.12353 -0.0017931985 -0.14657802 0.083156662 0.058041766 -515.12353 0 478700 -515.12353 -515.12353 -0.013569921 -0.0083932275 -0.020567671 -0.011748864 -515.12353 0 478800 -515.12353 -515.12353 -0.00041569825 -0.0014567464 -0.001083983 0.0012936346 -515.12353 0 478900 -515.12353 -515.12353 3.4811061e-09 -6.2046933e-08 2.5897732e-07 -1.8648706e-07 -515.12353 0 478975 -515.12353 -515.12353 -3.2653644e-09 -4.5940333e-09 -5.9214947e-09 7.1943477e-10 -515.12353 0 Loop time of 1.61057 on 1 procs for 914 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.118125732 -515.123529158 -515.123529158 Force two-norm initial, final = 0.945899 1.27074e-11 Force max component initial, final = 0.87707 4.68161e-12 Final line search alpha, max atom move = 1 4.68161e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3804 | 1.3804 | 1.3804 | 0.0 | 85.71 Neigh | 0.076513 | 0.076513 | 0.076513 | 0.0 | 4.75 Comm | 0.04 | 0.04 | 0.04 | 0.0 | 2.48 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.0011053 | 0.0011053 | 0.0011053 | 0.0 | 0.07 Other | | 0.1124 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27930 ave 27930 max 27930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27930 Ave neighs/atom = 240.776 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 : 478975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478975 -515.29501 -515.29501 -271.91273 284.28214 -72.518963 -1027.5014 -515.29501 0 479000 -515.29881 -515.29881 34.568229 -75.82497 185.77691 -6.24725 -515.29881 0 479100 -515.29934 -515.29934 42.801742 29.377401 23.65108 75.376744 -515.29934 0 479200 -515.29935 -515.29935 -0.94856694 -0.5163624 1.0112507 -3.3405892 -515.29935 0 479300 -515.29935 -515.29935 -0.50533429 -1.0139995 -3.5053724 3.003369 -515.29935 0 479400 -515.29935 -515.29935 0.24748058 0.29687854 0.14330347 0.30225973 -515.29935 0 479500 -515.29935 -515.29935 0.023125213 0.014825889 0.026561669 0.027988081 -515.29935 0 479600 -515.29935 -515.29935 0.00075012982 0.0007332317 0.00045142913 0.0010657286 -515.29935 0 479700 -515.29935 -515.29935 9.2378966e-06 1.590707e-05 7.8746833e-06 3.9319367e-06 -515.29935 0 479800 -515.29935 -515.29935 2.689618e-08 1.2333759e-07 3.9070826e-08 -8.1719877e-08 -515.29935 0 479809 -515.29935 -515.29935 7.7721747e-08 6.6976464e-08 1.0179025e-07 6.4398532e-08 -515.29935 0 Loop time of 1.50452 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 = -515.295012359 -515.299352128 -515.299352128 Force two-norm initial, final = 0.886183 1.19572e-10 Force max component initial, final = 0.812299 8.04523e-11 Final line search alpha, max atom move = 1 8.04523e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.302 | 1.302 | 1.302 | 0.0 | 86.54 Neigh | 0.056777 | 0.056777 | 0.056777 | 0.0 | 3.77 Comm | 0.036772 | 0.036772 | 0.036772 | 0.0 | 2.44 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.02 Modify | 0.0010147 | 0.0010147 | 0.0010147 | 0.0 | 0.07 Other | | 0.1077 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27932 ave 27932 max 27932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27932 Ave neighs/atom = 240.793 Neighbor list builds = 81 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 : 479809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479809 -515.45517 -515.45517 -224.39023 270.2424 -44.3451 -899.06798 -515.45517 0 479900 -515.45822 -515.45822 -63.78144 -51.683805 -10.319802 -129.34071 -515.45822 0 480000 -515.45829 -515.45829 0.4490289 0.80916822 0.30034675 0.23757174 -515.45829 0 480100 -515.45829 -515.45829 -0.59842984 0.072774111 -0.535074 -1.3329896 -515.45829 0 480200 -515.45829 -515.45829 0.016160412 0.16518446 -0.23154652 0.1148433 -515.45829 0 480300 -515.45829 -515.45829 0.0055495287 0.0180423 -0.0039635556 0.0025698422 -515.45829 0 480324 -515.45829 -515.45829 0.00031704554 0.0002763797 0.00046064151 0.00021411542 -515.45829 0 Loop time of 0.943622 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 = -515.455174779 -515.458290575 -515.458290575 Force two-norm initial, final = 0.778203 8.83891e-07 Force max component initial, final = 0.710551 3.63992e-07 Final line search alpha, max atom move = 1 3.63992e-07 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79343 | 0.79343 | 0.79343 | 0.0 | 84.08 Neigh | 0.059288 | 0.059288 | 0.059288 | 0.0 | 6.28 Comm | 0.023902 | 0.023902 | 0.023902 | 0.0 | 2.53 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.07 Other | | 0.06617 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27916 ave 27916 max 27916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27916 Ave neighs/atom = 240.655 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 : 480324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480324 -515.5871 -515.5871 -180.42337 198.56703 -9.6668321 -730.17029 -515.5871 0 480400 -515.58898 -515.58898 -23.229566 -44.671275 -24.860764 -0.15665894 -515.58898 0 480500 -515.58902 -515.58902 0.19353593 1.0046041 0.51329529 -0.93729165 -515.58902 0 480600 -515.58902 -515.58902 1.9971807 1.4887911 2.607498 1.895253 -515.58902 0 480700 -515.58902 -515.58902 -0.0012595753 -0.0037094841 -0.0066757032 0.0066064615 -515.58902 0 480728 -515.58902 -515.58902 -0.0001542632 -0.0028032878 0.0031414725 -0.00080097437 -515.58902 0 Loop time of 0.727453 on 1 procs for 404 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 = -515.587096144 -515.589023778 -515.589023778 Force two-norm initial, final = 0.626065 5.48176e-06 Force max component initial, final = 0.576937 2.48187e-06 Final line search alpha, max atom move = 1 2.48187e-06 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60619 | 0.60619 | 0.60619 | 0.0 | 83.33 Neigh | 0.053103 | 0.053103 | 0.053103 | 0.0 | 7.30 Comm | 0.018761 | 0.018761 | 0.018761 | 0.0 | 2.58 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00044441 | 0.00044441 | 0.00044441 | 0.0 | 0.06 Other | | 0.04885 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27921 ave 27921 max 27921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27921 Ave neighs/atom = 240.698 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 480728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480728 -515.68167 -515.68167 -140.43631 79.806906 31.251502 -532.36733 -515.68167 0 480800 -515.6826 -515.6826 6.5661543 24.621347 -1.1400058 -3.7828781 -515.6826 0 480900 -515.68263 -515.68263 1.2231014 0.87920493 1.2700398 1.5200596 -515.68263 0 481000 -515.68263 -515.68263 0.68849966 0.46026493 1.2265231 0.37871096 -515.68263 0 481100 -515.68263 -515.68263 -0.0010468137 0.0056250979 -0.008364627 -0.00040091211 -515.68263 0 481200 -515.68263 -515.68263 5.7559004e-07 -3.8935195e-07 1.6759539e-06 4.4016811e-07 -515.68263 0 481225 -515.68263 -515.68263 -8.2483692e-07 6.2023266e-08 -6.6723574e-07 -1.8692983e-06 -515.68263 0 Loop time of 0.893129 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 = -515.681672942 -515.682626104 -515.682626104 Force two-norm initial, final = 0.445801 1.71992e-09 Force max component initial, final = 0.420576 1.4769e-09 Final line search alpha, max atom move = 1 1.4769e-09 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76011 | 0.76011 | 0.76011 | 0.0 | 85.11 Neigh | 0.047872 | 0.047872 | 0.047872 | 0.0 | 5.36 Comm | 0.022238 | 0.022238 | 0.022238 | 0.0 | 2.49 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.06 Other | | 0.06221 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27907 ave 27907 max 27907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27907 Ave neighs/atom = 240.578 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 : 481225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481225 -515.73322 -515.73322 -104.10294 -68.258053 76.170385 -320.22115 -515.73322 0 481300 -515.73353 -515.73353 0.21188084 -0.40077247 -0.42392642 1.4603414 -515.73353 0 481400 -515.73353 -515.73353 -0.44830534 -3.0538708 0.92631464 0.7826401 -515.73353 0 481500 -515.73353 -515.73353 0.095160956 0.42495788 0.30761752 -0.44709252 -515.73353 0 481600 -515.73353 -515.73353 -0.057484049 -0.069113024 -0.06299988 -0.040339243 -515.73353 0 481700 -515.73353 -515.73353 0.0071379421 0.0092689603 0.0015733596 0.010571506 -515.73353 0 481800 -515.73353 -515.73353 3.7992502e-05 -6.9942422e-05 0.00018242808 1.4918466e-06 -515.73353 0 481900 -515.73353 -515.73353 -3.2043102e-07 -1.0902822e-09 -4.4210652e-08 -9.1599212e-07 -515.73353 0 481918 -515.73353 -515.73353 1.0275193e-07 1.9873319e-07 1.0856758e-07 9.5502645e-10 -515.73353 0 Loop time of 1.23625 on 1 procs for 693 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.733220701 -515.733532167 -515.733532167 Force two-norm initial, final = 0.275601 1.9567e-10 Force max component initial, final = 0.252949 1.56971e-10 Final line search alpha, max atom move = 1 1.56971e-10 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.089 | 1.089 | 1.089 | 0.0 | 88.09 Neigh | 0.025958 | 0.025958 | 0.025958 | 0.0 | 2.10 Comm | 0.029483 | 0.029483 | 0.029483 | 0.0 | 2.38 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.01 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.07 Other | | 0.09079 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27920 ave 27920 max 27920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27920 Ave neighs/atom = 240.69 Neighbor list builds = 35 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 : 481918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481918 -515.74004 -515.74004 -69.379229 -222.455 122.33289 -108.01558 -515.74004 0 482000 -515.74008 -515.74008 -0.25770651 -0.25661457 -0.8733039 0.35679894 -515.74008 0 482100 -515.74008 -515.74008 -0.025437563 0.078563404 0.041058975 -0.19593507 -515.74008 0 482199 -515.74008 -515.74008 -0.001272063 -0.0016889485 -0.00094879656 -0.0011784438 -515.74008 0 Loop time of 0.480258 on 1 procs for 281 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.740037368 -515.74007988 -515.74007988 Force two-norm initial, final = 0.218952 1.80523e-06 Force max component initial, final = 0.175709 1.3341e-06 Final line search alpha, max atom move = 1 1.3341e-06 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42594 | 0.42594 | 0.42594 | 0.0 | 88.69 Neigh | 0.007623 | 0.007623 | 0.007623 | 0.0 | 1.59 Comm | 0.011179 | 0.011179 | 0.011179 | 0.0 | 2.33 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.01 Modify | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.07 Other | | 0.03516 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27930 ave 27930 max 27930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27930 Ave neighs/atom = 240.776 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 : 482199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482199 -515.70448 -515.70448 -32.372933 -357.29042 167.52813 92.643494 -515.70448 0 482200 -515.70451 -515.70451 51.646414 45.756075 79.627429 29.555738 -515.70451 0 482300 -515.70459 -515.70459 2.2354543 1.5764645 5.0428743 0.087023947 -515.70459 0 482400 -515.70459 -515.70459 2.0252311 1.9687466 0.028263456 4.0786833 -515.70459 0 482500 -515.70459 -515.70459 1.0131425 2.2382686 0.13808075 0.66307803 -515.70459 0 482600 -515.70459 -515.70459 0.033586014 0.11608311 -0.056528361 0.041203296 -515.70459 0 482700 -515.70459 -515.70459 0.025082376 0.041833957 0.015262592 0.01815058 -515.70459 0 482702 -515.70459 -515.70459 0.0092071665 -0.029762116 0.041835361 0.015548255 -515.70459 0 Loop time of 0.851046 on 1 procs for 503 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.704477279 -515.704588886 -515.704588886 Force two-norm initial, final = 0.323426 4.63312e-05 Force max component initial, final = 0.282198 3.30389e-05 Final line search alpha, max atom move = 1 3.30389e-05 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76051 | 0.76051 | 0.76051 | 0.0 | 89.36 Neigh | 0.0093491 | 0.0093491 | 0.0093491 | 0.0 | 1.10 Comm | 0.019536 | 0.019536 | 0.019536 | 0.0 | 2.30 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.02 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.07 Other | | 0.06095 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27950 ave 27950 max 27950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27950 Ave neighs/atom = 240.948 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 : 482702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482702 -515.63254 -515.63254 8.3333343 -453.42997 206.78313 271.64684 -515.63254 0 482800 -515.63297 -515.63297 -1.8445708 -1.8920413 -4.8977697 1.2560985 -515.63297 0 482900 -515.63297 -515.63297 -0.22306438 -0.195515 -0.2612084 -0.21246974 -515.63297 0 483000 -515.63297 -515.63297 0.068485322 0.1124211 0.10342406 -0.010389203 -515.63297 0 483100 -515.63297 -515.63297 0.019992716 0.02195384 0.014693959 0.02333035 -515.63297 0 483200 -515.63297 -515.63297 -1.6770866e-05 -1.3316033e-05 -1.6573421e-05 -2.0423144e-05 -515.63297 0 483300 -515.63297 -515.63297 -9.9002817e-08 -1.6168415e-07 -1.1372726e-07 -2.1597042e-08 -515.63297 0 483307 -515.63297 -515.63297 6.9623953e-09 1.1703776e-08 1.8897504e-08 -9.714094e-09 -515.63297 0 Loop time of 1.03489 on 1 procs for 605 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.632544916 -515.632974575 -515.632974575 Force two-norm initial, final = 0.457971 2.89334e-11 Force max component initial, final = 0.358128 1.49241e-11 Final line search alpha, max atom move = 1 1.49241e-11 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92261 | 0.92261 | 0.92261 | 0.0 | 89.15 Neigh | 0.012007 | 0.012007 | 0.012007 | 0.0 | 1.16 Comm | 0.024142 | 0.024142 | 0.024142 | 0.0 | 2.33 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.06 Other | | 0.07534 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27960 ave 27960 max 27960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27960 Ave neighs/atom = 241.034 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 : 483307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483307 -515.53302 -515.53302 51.038124 -501.1159 233.0566 421.17367 -515.53302 0 483400 -515.53389 -515.53389 5.9081703 -5.0256787 4.4030016 18.347188 -515.53389 0 483500 -515.5339 -515.5339 0.13512574 -0.45163036 0.35319137 0.50381622 -515.5339 0 483600 -515.5339 -515.5339 -0.0010537761 0.01588135 0.00022363941 -0.019266318 -515.5339 0 483666 -515.5339 -515.5339 -9.807338e-06 -0.00030953682 0.00079075342 -0.00051063862 -515.5339 0 Loop time of 0.617077 on 1 procs for 359 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.533020941 -515.533895202 -515.533895202 Force two-norm initial, final = 0.56478 2.31376e-06 Force max component initial, final = 0.395802 6.24526e-07 Final line search alpha, max atom move = 1 6.24526e-07 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5385 | 0.5385 | 0.5385 | 0.0 | 87.27 Neigh | 0.021919 | 0.021919 | 0.021919 | 0.0 | 3.55 Comm | 0.014423 | 0.014423 | 0.014423 | 0.0 | 2.34 Output | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.01 Modify | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.07 Other | | 0.04173 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5116 ave 5116 max 5116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27912 ave 27912 max 27912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27912 Ave neighs/atom = 240.621 Neighbor list builds = 31 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 : 483666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483666 -515.41638 -515.41638 96.415784 -494.14153 244.26595 539.12293 -515.41638 0 483700 -515.41763 -515.41763 -18.847493 -26.135732 3.5451587 -33.951907 -515.41763 0 483800 -515.4177 -515.4177 6.3502968 7.1243491 7.6814739 4.2450672 -515.4177 0 483900 -515.4177 -515.4177 -0.38014626 0.35019834 -1.3127894 -0.17784776 -515.4177 0 484000 -515.4177 -515.4177 -0.087506475 -0.29238284 0.095005748 -0.065142336 -515.4177 0 484100 -515.4177 -515.4177 -2.5719129e-06 4.6774748e-05 1.1810724e-05 -6.630121e-05 -515.4177 0 484200 -515.4177 -515.4177 3.9417432e-08 -4.9227891e-07 -1.2322838e-07 7.3375959e-07 -515.4177 0 484250 -515.4177 -515.4177 -2.6459906e-08 -2.6360749e-08 -2.7835163e-08 -2.5183806e-08 -515.4177 0 Loop time of 1.02885 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 = -515.416379174 -515.417703996 -515.417703996 Force two-norm initial, final = 0.630178 5.15105e-11 Force max component initial, final = 0.425849 2.19864e-11 Final line search alpha, max atom move = 1 2.19864e-11 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88551 | 0.88551 | 0.88551 | 0.0 | 86.07 Neigh | 0.04392 | 0.04392 | 0.04392 | 0.0 | 4.27 Comm | 0.025328 | 0.025328 | 0.025328 | 0.0 | 2.46 Output | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.04 Modify | 0.00069666 | 0.00069666 | 0.00069666 | 0.0 | 0.07 Other | | 0.07301 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27936 ave 27936 max 27936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27936 Ave neighs/atom = 240.828 Neighbor list builds = 62 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 484250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484250 -515.29371 -515.29371 144.16871 -433.0462 239.38212 626.17019 -515.29371 0 484300 -515.29534 -515.29534 45.417299 61.462042 46.926532 27.863323 -515.29534 0 484400 -515.29539 -515.29539 -6.4867574 -4.3971238 -5.9856063 -9.0775422 -515.29539 0 484500 -515.2954 -515.2954 -0.082591206 -0.53378208 0.086222471 0.19978599 -515.2954 0 484600 -515.2954 -515.2954 0.11811942 0.037258746 0.18613818 0.13096133 -515.2954 0 484700 -515.2954 -515.2954 -5.5755304e-05 -0.00027405084 -0.00042489307 0.000531678 -515.2954 0 484800 -515.2954 -515.2954 -4.5076562e-06 1.8885066e-05 6.7355726e-05 -9.976376e-05 -515.2954 0 484900 -515.2954 -515.2954 -1.2744051e-06 -7.8533049e-06 1.6038149e-07 3.869708e-06 -515.2954 0 484963 -515.2954 -515.2954 3.5489942e-08 4.5649189e-08 4.7459612e-08 1.3361026e-08 -515.2954 0 Loop time of 1.24054 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 = -515.293713628 -515.295396714 -515.295396714 Force two-norm initial, final = 0.655113 5.53074e-11 Force max component initial, final = 0.49466 3.74941e-11 Final line search alpha, max atom move = 1 3.74941e-11 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0892 | 1.0892 | 1.0892 | 0.0 | 87.80 Neigh | 0.030776 | 0.030776 | 0.030776 | 0.0 | 2.48 Comm | 0.029551 | 0.029551 | 0.029551 | 0.0 | 2.38 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.02 Modify | 0.00086641 | 0.00086641 | 0.00086641 | 0.0 | 0.07 Other | | 0.08993 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27924 ave 27924 max 27924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27924 Ave neighs/atom = 240.724 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 : 484963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484963 -515.17566 -515.17566 187.47995 -331.38587 219.46868 674.35703 -515.17566 0 485000 -515.17741 -515.17741 -15.821545 41.613532 -19.738358 -69.33981 -515.17741 0 485100 -515.17751 -515.17751 -11.103788 -13.123283 -9.3221301 -10.865952 -515.17751 0 485200 -515.17751 -515.17751 0.65872288 2.0680952 -0.25435485 0.16242825 -515.17751 0 485300 -515.17751 -515.17751 -0.62299191 -0.14067087 -1.2008461 -0.52745872 -515.17751 0 485400 -515.17751 -515.17751 -0.018298829 0.038951546 -0.028394178 -0.065453855 -515.17751 0 485500 -515.17751 -515.17751 0.0015026484 0.0017177994 0.0022793013 0.00051084456 -515.17751 0 485600 -515.17751 -515.17751 1.786009e-05 -0.00037612012 0.00018169818 0.00024800221 -515.17751 0 485700 -515.17751 -515.17751 -3.4768063e-07 -6.9161151e-07 -1.8255563e-07 -1.6887474e-07 -515.17751 0 485704 -515.17751 -515.17751 -8.20334e-07 2.3848587e-05 -2.1776017e-05 -4.5335725e-06 -515.17751 0 Loop time of 1.30907 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 = -515.175658703 -515.177511314 -515.177511314 Force two-norm initial, final = 0.644322 2.64476e-08 Force max component initial, final = 0.532809 1.88492e-08 Final line search alpha, max atom move = 1 1.88492e-08 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1415 | 1.1415 | 1.1415 | 0.0 | 87.20 Neigh | 0.039653 | 0.039653 | 0.039653 | 0.0 | 3.03 Comm | 0.031569 | 0.031569 | 0.031569 | 0.0 | 2.41 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.07 Other | | 0.09525 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27937 ave 27937 max 27937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27937 Ave neighs/atom = 240.836 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 : 485704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485704 -515.07126 -515.07126 215.30233 -213.14101 187.1694 671.87859 -515.07126 0 485800 -515.073 -515.073 -10.277765 -5.4213094 -11.333566 -14.07842 -515.073 0 485900 -515.07302 -515.07302 0.29586118 0.75410168 -0.73151102 0.86499289 -515.07302 0 486000 -515.07302 -515.07302 0.11850223 0.34821182 0.075557212 -0.06826234 -515.07302 0 486100 -515.07302 -515.07302 0.076880839 0.022787367 0.3596421 -0.15178695 -515.07302 0 486200 -515.07302 -515.07302 0.18280028 0.16705776 0.2410879 0.14025518 -515.07302 0 486300 -515.07302 -515.07302 0.023071403 0.049781102 -0.065915831 0.085348937 -515.07302 0 486400 -515.07302 -515.07302 0.0026500034 0.009296412 0.0029846503 -0.0043310521 -515.07302 0 486426 -515.07302 -515.07302 0.0025671145 0.0022474989 0.0026072663 0.0028465783 -515.07302 0 Loop time of 1.24232 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 = -515.071260927 -515.073018594 -515.073018594 Force two-norm initial, final = 0.600676 1.01822e-05 Force max component initial, final = 0.530958 2.31526e-06 Final line search alpha, max atom move = 1 2.31526e-06 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0836 | 1.0836 | 1.0836 | 0.0 | 87.22 Neigh | 0.038929 | 0.038929 | 0.038929 | 0.0 | 3.13 Comm | 0.029911 | 0.029911 | 0.029911 | 0.0 | 2.41 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.02 Modify | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.07 Other | | 0.08886 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27937 ave 27937 max 27937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27937 Ave neighs/atom = 240.836 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 : 486426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486426 -514.98724 -514.98724 216.07551 -112.35498 145.94402 614.6375 -514.98724 0 486500 -514.9886 -514.9886 -29.039598 -24.244081 -46.078995 -16.795718 -514.9886 0 486600 -514.98863 -514.98863 0.34109576 -1.8629962 2.7686323 0.1176512 -514.98863 0 486700 -514.98863 -514.98863 -0.42156793 -2.0949164 0.061476138 0.76873648 -514.98863 0 486800 -514.98863 -514.98863 -0.11709279 -0.078062298 -0.14722098 -0.1259951 -514.98863 0 486900 -514.98863 -514.98863 -0.068513455 -0.039089931 -0.09714945 -0.069300983 -514.98863 0 487000 -514.98863 -514.98863 -0.0050908326 -0.003093647 -0.0070746737 -0.0051041769 -514.98863 0 487100 -514.98863 -514.98863 -0.00097486071 -0.0021033774 -6.6284366e-05 -0.00075492036 -514.98863 0 487200 -514.98863 -514.98863 1.0216885e-08 2.3721596e-07 -1.3295212e-07 -7.3613183e-08 -514.98863 0 487300 -514.98863 -514.98863 5.2552742e-08 6.3918063e-08 5.4318565e-08 3.9421597e-08 -514.98863 0 487319 -514.98863 -514.98863 1.3498611e-09 -3.1493391e-08 -7.2492929e-09 4.2792268e-08 -514.98863 0 Loop time of 1.57534 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 = -514.987235342 -514.98863116 -514.98863116 Force two-norm initial, final = 0.527231 4.32784e-11 Force max component initial, final = 0.485834 3.38237e-11 Final line search alpha, max atom move = 1 3.38237e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.386 | 1.386 | 1.386 | 0.0 | 87.98 Neigh | 0.034812 | 0.034812 | 0.034812 | 0.0 | 2.21 Comm | 0.037554 | 0.037554 | 0.037554 | 0.0 | 2.38 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.001081 | 0.001081 | 0.001081 | 0.0 | 0.07 Other | | 0.1157 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27931 ave 27931 max 27931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27931 Ave neighs/atom = 240.784 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 : 487319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487319 -514.9279 -514.9279 186.54108 -47.570376 99.905027 507.2886 -514.9279 0 487400 -514.92876 -514.92876 -29.382482 -31.307122 -35.378366 -21.461959 -514.92876 0 487500 -514.92877 -514.92877 0.29703638 -0.9695239 0.45853148 1.4021015 -514.92877 0 487600 -514.92877 -514.92877 0.055155622 0.26762902 0.035539771 -0.13770192 -514.92877 0 487700 -514.92877 -514.92877 -0.23388569 0.069338298 -0.23390938 -0.53708599 -514.92877 0 487800 -514.92877 -514.92877 -0.00052401224 0.00053644081 -0.0007118331 -0.0013966444 -514.92877 0 487839 -514.92877 -514.92877 0.00056174307 0.0005335322 0.0010271809 0.00012451606 -514.92877 0 Loop time of 0.935634 on 1 procs for 520 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.927902645 -514.928772848 -514.928772848 Force two-norm initial, final = 0.424219 9.93404e-07 Force max component initial, final = 0.401073 8.12281e-07 Final line search alpha, max atom move = 1 8.12281e-07 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80391 | 0.80391 | 0.80391 | 0.0 | 85.92 Neigh | 0.040815 | 0.040815 | 0.040815 | 0.0 | 4.36 Comm | 0.023138 | 0.023138 | 0.023138 | 0.0 | 2.47 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.06 Other | | 0.06706 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27931 ave 27931 max 27931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27931 Ave neighs/atom = 240.784 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 : 487839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487839 -514.89541 -514.89541 135.71448 -9.3403145 53.37094 363.1128 -514.89541 0 487900 -514.89576 -514.89576 -34.78842 21.588739 -142.64505 16.691055 -514.89576 0 488000 -514.89578 -514.89578 0.42621126 2.7353576 1.1898279 -2.6465517 -514.89578 0 488100 -514.89578 -514.89578 0.0044355585 -0.042897796 0.11834166 -0.062137189 -514.89578 0 488200 -514.89578 -514.89578 0.095643481 -0.047265969 0.2412515 0.092944915 -514.89578 0 488300 -514.89578 -514.89578 0.00073807732 -0.0020292633 0.0033381022 0.0009053931 -514.89578 0 488400 -514.89578 -514.89578 0.00012416049 0.00015748777 0.00019579039 1.9203314e-05 -514.89578 0 488500 -514.89578 -514.89578 -3.0107758e-10 2.038515e-07 3.9107119e-07 -5.9582592e-07 -514.89578 0 488571 -514.89578 -514.89578 -3.4450932e-09 -6.903342e-09 -1.1199432e-09 -2.3119945e-09 -514.89578 0 Loop time of 1.29442 on 1 procs for 732 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.895409637 -514.895780275 -514.895780275 Force two-norm initial, final = 0.297021 6.2757e-11 Force max component initial, final = 0.287141 1.45725e-11 Final line search alpha, max atom move = 1 1.45725e-11 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1393 | 1.1393 | 1.1393 | 0.0 | 88.02 Neigh | 0.026845 | 0.026845 | 0.026845 | 0.0 | 2.07 Comm | 0.030606 | 0.030606 | 0.030606 | 0.0 | 2.36 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00087929 | 0.00087929 | 0.00087929 | 0.0 | 0.07 Other | | 0.09662 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27923 ave 27923 max 27923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27923 Ave neighs/atom = 240.716 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 : 488571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488571 -514.89028 -514.89028 71.589735 12.117851 8.4191251 194.23223 -514.89028 0 488600 -514.89034 -514.89034 0.21891239 -1.6126019 -0.59981186 2.869151 -514.89034 0 488700 -514.89035 -514.89035 0.30151192 -0.0055651959 0.047711226 0.86238974 -514.89035 0 488800 -514.89035 -514.89035 0.1658363 0.45204117 -0.56237258 0.6078403 -514.89035 0 488900 -514.89035 -514.89035 -0.01949386 -0.088725378 0.082299386 -0.05205559 -514.89035 0 489000 -514.89035 -514.89035 -0.00020786649 -0.00022095828 -0.00036626503 -3.6376164e-05 -514.89035 0 489100 -514.89035 -514.89035 -1.3590389e-06 -5.06596e-07 -2.1783823e-06 -1.3921385e-06 -514.89035 0 489200 -514.89035 -514.89035 7.7505919e-09 7.8804069e-09 6.226853e-09 9.1445159e-09 -514.89035 0 489215 -514.89035 -514.89035 -1.0400799e-09 -1.2207343e-09 -1.2773815e-09 -6.2212405e-10 -514.89035 0 Loop time of 1.07964 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 = -514.890283246 -514.890354256 -514.890354256 Force two-norm initial, final = 0.155627 3.96794e-12 Force max component initial, final = 0.153616 1.07995e-12 Final line search alpha, max atom move = 1 1.07995e-12 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96118 | 0.96118 | 0.96118 | 0.0 | 89.03 Neigh | 0.012423 | 0.012423 | 0.012423 | 0.0 | 1.15 Comm | 0.025331 | 0.025331 | 0.025331 | 0.0 | 2.35 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.0007484 | 0.0007484 | 0.0007484 | 0.0 | 0.07 Other | | 0.07979 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27921 ave 27921 max 27921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27921 Ave neighs/atom = 240.698 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 : 489215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489215 -514.91217 -514.91217 0.43175692 25.413774 -35.230656 11.112152 -514.91217 0 489300 -514.91224 -514.91224 0.51887251 0.20136172 0.63419887 0.72105694 -514.91224 0 489400 -514.91224 -514.91224 0.98920031 0.98668398 1.4838815 0.4970355 -514.91224 0 489500 -514.91224 -514.91224 0.16613404 0.3197993 0.25017255 -0.071569722 -514.91224 0 489600 -514.91224 -514.91224 -0.32398559 -0.50354522 -0.30850898 -0.15990257 -514.91224 0 489700 -514.91224 -514.91224 -0.0082820229 -0.027393842 0.0018577305 0.00069004314 -514.91224 0 489800 -514.91224 -514.91224 -0.00020981695 -0.00032960207 -0.000229913 -6.993577e-05 -514.91224 0 489860 -514.91224 -514.91224 -6.9088113e-06 -6.5552304e-06 -7.3691512e-06 -6.8020524e-06 -514.91224 0 Loop time of 1.14071 on 1 procs for 645 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.912170137 -514.912241698 -514.912241698 Force two-norm initial, final = 0.0572574 1.2785e-08 Force max component initial, final = 0.0278653 5.82851e-09 Final line search alpha, max atom move = 1 5.82851e-09 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0199 | 1.0199 | 1.0199 | 0.0 | 89.41 Neigh | 0.0066073 | 0.0066073 | 0.0066073 | 0.0 | 0.58 Comm | 0.026791 | 0.026791 | 0.026791 | 0.0 | 2.35 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.07 Other | | 0.08649 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27929 ave 27929 max 27929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27929 Ave neighs/atom = 240.767 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 : 489860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489860 -514.96002 -514.96002 -69.956584 40.98741 -78.535932 -172.32123 -514.96002 0 489900 -514.96038 -514.96038 -7.6190571 -0.16812102 -9.8978057 -12.791245 -514.96038 0 490000 -514.9604 -514.9604 1.0642089 1.4525274 1.5583002 0.18179902 -514.9604 0 490100 -514.9604 -514.9604 0.63649751 1.0596545 1.087571 -0.23773298 -514.9604 0 490200 -514.9604 -514.9604 -0.56706526 0.035434909 -0.84623246 -0.89039823 -514.9604 0 490300 -514.9604 -514.9604 -0.23345927 -0.19258805 -0.30182832 -0.20596145 -514.9604 0 490400 -514.9604 -514.9604 0.2101683 0.2645401 0.2766348 0.089330007 -514.9604 0 490476 -514.9604 -514.9604 0.0050634223 -0.012806438 -0.0089169569 0.036913662 -514.9604 0 Loop time of 1.0535 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 = -514.960024933 -514.960398248 -514.960398248 Force two-norm initial, final = 0.177619 3.56089e-05 Force max component initial, final = 0.136293 2.91956e-05 Final line search alpha, max atom move = 1 2.91956e-05 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91908 | 0.91908 | 0.91908 | 0.0 | 87.24 Neigh | 0.032525 | 0.032525 | 0.032525 | 0.0 | 3.09 Comm | 0.0255 | 0.0255 | 0.0255 | 0.0 | 2.42 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.01 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.07 Other | | 0.0755 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27951 ave 27951 max 27951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27951 Ave neighs/atom = 240.957 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 : 490476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490476 -515.03175 -515.03175 -125.73362 78.930479 -120.40472 -335.72663 -515.03175 0 490500 -515.03255 -515.03255 12.102699 12.036901 12.857855 11.41334 -515.03255 0 490600 -515.03261 -515.03261 -1.321137 4.3651469 0.047809378 -8.3763672 -515.03261 0 490700 -515.03261 -515.03261 -0.75549158 -0.65429907 -0.71773908 -0.89443657 -515.03261 0 490800 -515.03261 -515.03261 3.0438216e-06 0.0052019757 0.013329629 -0.018522473 -515.03261 0 490900 -515.03261 -515.03261 -8.4296405e-06 5.8859687e-05 4.4373576e-05 -0.00012852218 -515.03261 0 490971 -515.03261 -515.03261 2.3045962e-07 2.8021792e-07 1.8576883e-07 2.2539212e-07 -515.03261 0 Loop time of 0.832345 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 = -515.031752311 -515.03260823 -515.03260823 Force two-norm initial, final = 0.316357 4.99738e-10 Force max component initial, final = 0.265508 2.2157e-10 Final line search alpha, max atom move = 1 2.2157e-10 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72749 | 0.72749 | 0.72749 | 0.0 | 87.40 Neigh | 0.024532 | 0.024532 | 0.024532 | 0.0 | 2.95 Comm | 0.020188 | 0.020188 | 0.020188 | 0.0 | 2.43 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 0.07 Other | | 0.05945 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27968 ave 27968 max 27968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27968 Ave neighs/atom = 241.103 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 : 490971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490971 -515.12379 -515.12379 -154.55306 155.16578 -158.24469 -460.58027 -515.12379 0 491000 -515.12499 -515.12499 -7.9866582 0.30555785 -18.880561 -5.3849717 -515.12499 0 491100 -515.12511 -515.12511 -0.99500481 -2.7752081 -1.9252899 1.7154836 -515.12511 0 491200 -515.12511 -515.12511 -0.64224578 -0.57458573 0.41967202 -1.7718236 -515.12511 0 491300 -515.12511 -515.12511 -0.30742333 0.44730041 -0.33851984 -1.0310505 -515.12511 0 491400 -515.12511 -515.12511 0.23475723 0.45423779 0.41769888 -0.16766499 -515.12511 0 491500 -515.12511 -515.12511 0.013063146 0.018467897 0.011388228 0.0093333137 -515.12511 0 491600 -515.12511 -515.12511 0.0013593573 0.0027218935 0.0030047531 -0.0016485746 -515.12511 0 491700 -515.12511 -515.12511 1.9546951e-06 -0.0001152626 0.00011112813 9.9985523e-06 -515.12511 0 491800 -515.12511 -515.12511 9.3743907e-08 1.2160895e-07 8.2575683e-08 7.7047092e-08 -515.12511 0 491830 -515.12511 -515.12511 2.5142418e-08 5.8213299e-08 8.5019975e-10 1.6363756e-08 -515.12511 0 Loop time of 1.51283 on 1 procs for 859 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.123792665 -515.12511324 -515.12511324 Force two-norm initial, final = 0.43361 5.68169e-11 Force max component initial, final = 0.36419 4.60191e-11 Final line search alpha, max atom move = 1 4.60191e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3153 | 1.3153 | 1.3153 | 0.0 | 86.94 Neigh | 0.049421 | 0.049421 | 0.049421 | 0.0 | 3.27 Comm | 0.037201 | 0.037201 | 0.037201 | 0.0 | 2.46 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.0010076 | 0.0010076 | 0.0010076 | 0.0 | 0.07 Other | | 0.1097 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27970 ave 27970 max 27970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27970 Ave neighs/atom = 241.121 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 : 491830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491830 -515.23062 -515.23062 -160.56393 250.52893 -190.28609 -541.93461 -515.23062 0 491900 -515.23217 -515.23217 16.149403 15.913304 7.3983519 25.136552 -515.23217 0 492000 -515.23224 -515.23224 1.0922186 0.85628187 2.4957028 -0.075328801 -515.23224 0 492100 -515.23224 -515.23224 -0.059053577 -0.0250714 -0.081665259 -0.070424072 -515.23224 0 492200 -515.23224 -515.23224 -0.0019861335 -0.002544518 -0.0036455827 0.00023170017 -515.23224 0 492300 -515.23224 -515.23224 6.2186071e-08 -1.457685e-06 3.2852599e-06 -1.6410167e-06 -515.23224 0 492400 -515.23224 -515.23224 1.1936688e-09 2.2196509e-09 -4.1681607e-11 1.403037e-09 -515.23224 0 492414 -515.23224 -515.23224 -1.8261522e-09 -2.8210319e-09 -2.0170456e-09 -6.40379e-10 -515.23224 0 Loop time of 1.01494 on 1 procs for 584 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.230620814 -515.232237584 -515.232237584 Force two-norm initial, final = 0.524547 4.67196e-12 Force max component initial, final = 0.428438 2.22954e-12 Final line search alpha, max atom move = 1 2.22954e-12 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86843 | 0.86843 | 0.86843 | 0.0 | 85.56 Neigh | 0.04801 | 0.04801 | 0.04801 | 0.0 | 4.73 Comm | 0.025574 | 0.025574 | 0.025574 | 0.0 | 2.52 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.02 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.07 Other | | 0.07201 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27974 ave 27974 max 27974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27974 Ave neighs/atom = 241.155 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 492414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492414 -515.34455 -515.34455 -150.65641 341.18071 -214.34618 -578.80376 -515.34455 0 492500 -515.3462 -515.3462 2.142014 33.218528 -3.4516354 -23.340851 -515.3462 0 492600 -515.34622 -515.34622 1.3888123 1.5519515 2.1338702 0.48061504 -515.34622 0 492700 -515.34622 -515.34622 -0.037414487 0.20456998 -0.003949453 -0.31286399 -515.34622 0 492800 -515.34622 -515.34622 0.0078874315 0.18059073 -0.18611098 0.029182548 -515.34622 0 492900 -515.34622 -515.34622 -0.0037476098 -0.059549503 -0.024918128 0.073224802 -515.34622 0 493000 -515.34622 -515.34622 -0.0025383106 0.00060081895 -0.0007448193 -0.0074709314 -515.34622 0 493013 -515.34622 -515.34622 0.00017579432 -0.0064102463 0.0015988895 0.0053387398 -515.34622 0 Loop time of 1.06707 on 1 procs for 599 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.344549075 -515.346219179 -515.346219179 Force two-norm initial, final = 0.583996 6.79299e-06 Force max component initial, final = 0.457497 5.06502e-06 Final line search alpha, max atom move = 1 5.06502e-06 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91942 | 0.91942 | 0.91942 | 0.0 | 86.16 Neigh | 0.041951 | 0.041951 | 0.041951 | 0.0 | 3.93 Comm | 0.026578 | 0.026578 | 0.026578 | 0.0 | 2.49 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00072646 | 0.00072646 | 0.00072646 | 0.0 | 0.07 Other | | 0.07824 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27974 ave 27974 max 27974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27974 Ave neighs/atom = 241.155 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 : 493013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493013 -515.45609 -515.45609 -127.16663 411.44755 -227.03811 -565.90933 -515.45609 0 493100 -515.45754 -515.45754 0.60228676 -3.8113954 -0.045905132 5.6641608 -515.45754 0 493200 -515.45756 -515.45756 -4.2122511 -4.6317648 -4.8952804 -3.1097081 -515.45756 0 493300 -515.45756 -515.45756 -0.18530183 -0.0062358639 -0.30189334 -0.24777627 -515.45756 0 493400 -515.45756 -515.45756 -0.0047839663 0.12027333 -0.23135703 0.096731801 -515.45756 0 493500 -515.45756 -515.45756 0.00012294982 0.00072484905 9.6216045e-05 -0.00045221565 -515.45756 0 493600 -515.45756 -515.45756 1.7120369e-05 7.1128531e-06 -2.8155803e-05 7.2404055e-05 -515.45756 0 493681 -515.45756 -515.45756 2.6737389e-08 3.0964635e-07 -5.0191894e-07 2.7248476e-07 -515.45756 0 Loop time of 1.16551 on 1 procs for 668 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.456092968 -515.457557498 -515.457557498 Force two-norm initial, final = 0.603349 5.16326e-10 Force max component initial, final = 0.447225 3.96639e-10 Final line search alpha, max atom move = 1 3.96639e-10 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99504 | 0.99504 | 0.99504 | 0.0 | 85.37 Neigh | 0.056307 | 0.056307 | 0.056307 | 0.0 | 4.83 Comm | 0.029542 | 0.029542 | 0.029542 | 0.0 | 2.53 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 0.07 Other | | 0.08367 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27990 ave 27990 max 27990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27990 Ave neighs/atom = 241.293 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 : 493681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493681 -515.55469 -515.55469 -93.638408 446.19776 -225.60117 -501.51181 -515.55469 0 493700 -515.55558 -515.55558 -59.350668 -72.615203 -64.344079 -41.092721 -515.55558 0 493800 -515.55575 -515.55575 -5.8746609 -16.744608 -2.5467088 1.6673344 -515.55575 0 493900 -515.55575 -515.55575 -0.15418256 -0.68321427 0.33576108 -0.11509448 -515.55575 0 494000 -515.55575 -515.55575 -0.1041377 0.16134636 -0.45485871 -0.018900759 -515.55575 0 494100 -515.55575 -515.55575 -0.00057584062 -0.082901042 0.015398303 0.065775217 -515.55575 0 494200 -515.55575 -515.55575 5.7365737e-06 -0.00025052859 -0.00010653361 0.00037427192 -515.55575 0 494300 -515.55575 -515.55575 2.0612792e-08 -3.676158e-07 1.0863534e-07 3.2081884e-07 -515.55575 0 494400 -515.55575 -515.55575 2.3909971e-09 -7.5668024e-09 4.9237621e-08 -3.4497827e-08 -515.55575 0 494446 -515.55575 -515.55575 -9.8297041e-09 -7.3054884e-09 -5.3913229e-09 -1.6792301e-08 -515.55575 0 Loop time of 1.3107 on 1 procs for 765 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.554692017 -515.555754727 -515.555754727 Force two-norm initial, final = 0.575673 1.5189e-11 Force max component initial, final = 0.396274 1.327e-11 Final line search alpha, max atom move = 1 1.327e-11 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1382 | 1.1382 | 1.1382 | 0.0 | 86.84 Neigh | 0.044335 | 0.044335 | 0.044335 | 0.0 | 3.38 Comm | 0.032086 | 0.032086 | 0.032086 | 0.0 | 2.45 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.02 Modify | 0.0009613 | 0.0009613 | 0.0009613 | 0.0 | 0.07 Other | | 0.09484 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27953 ave 27953 max 27953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27953 Ave neighs/atom = 240.974 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 : 494446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494446 -515.62979 -515.62979 -55.194984 433.99957 -209.58689 -389.99763 -515.62979 0 494500 -515.63036 -515.63036 -12.207354 -7.1840544 -15.360018 -14.07799 -515.63036 0 494600 -515.63038 -515.63038 0.27547336 0.030817508 0.37686708 0.41873549 -515.63038 0 494700 -515.63038 -515.63038 0.37230692 0.28455942 0.33405838 0.49830295 -515.63038 0 494800 -515.63038 -515.63038 -0.00014492454 0.0034299572 -0.0030039996 -0.00086073125 -515.63038 0 494860 -515.63038 -515.63038 -0.0001115727 -0.00018085432 0.0004066959 -0.00056055967 -515.63038 0 Loop time of 0.706072 on 1 procs for 414 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.629786154 -515.630377762 -515.630377762 Force two-norm initial, final = 0.499329 1.99526e-06 Force max component initial, final = 0.34289 4.42927e-07 Final line search alpha, max atom move = 1 4.42927e-07 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61136 | 0.61136 | 0.61136 | 0.0 | 86.59 Neigh | 0.025932 | 0.025932 | 0.025932 | 0.0 | 3.67 Comm | 0.017533 | 0.017533 | 0.017533 | 0.0 | 2.48 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.07 Other | | 0.05068 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27973 ave 27973 max 27973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27973 Ave neighs/atom = 241.147 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 : 494860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494860 -515.67207 -515.67207 -16.771144 370.38078 -180.34278 -240.35143 -515.67207 0 494900 -515.67225 -515.67225 -12.230291 -61.189222 66.228679 -41.730329 -515.67225 0 495000 -515.67227 -515.67227 -1.8083132 -3.0198005 0.62326179 -3.0284009 -515.67227 0 495100 -515.67227 -515.67227 -0.30826465 -0.11817856 -0.14855819 -0.6580572 -515.67227 0 495200 -515.67227 -515.67227 -0.074798919 -0.13871337 -0.065412324 -0.020271065 -515.67227 0 495300 -515.67227 -515.67227 -0.00091038765 0.0013939238 -0.0036863613 -0.00043872545 -515.67227 0 495400 -515.67227 -515.67227 -0.00017510155 -0.00014412291 -0.00019554613 -0.00018563561 -515.67227 0 495500 -515.67227 -515.67227 -1.1761965e-06 -4.0050931e-07 -5.6224618e-06 2.4943817e-06 -515.67227 0 495600 -515.67227 -515.67227 1.4868445e-07 -9.9671232e-08 8.7110933e-08 4.5861366e-07 -515.67227 0 495700 -515.67227 -515.67227 5.3339001e-08 6.2656818e-08 -4.6347803e-08 1.4370799e-07 -515.67227 0 495737 -515.67227 -515.67227 -7.3382958e-09 -2.5493396e-08 7.9394608e-09 -4.4609519e-09 -515.67227 0 Loop time of 1.47229 on 1 procs for 877 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.672067355 -515.672270309 -515.672270309 Force two-norm initial, final = 0.380096 2.19174e-11 Force max component initial, final = 0.292606 2.01358e-11 Final line search alpha, max atom move = 1 2.01358e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.297 | 1.297 | 1.297 | 0.0 | 88.09 Neigh | 0.030109 | 0.030109 | 0.030109 | 0.0 | 2.05 Comm | 0.035653 | 0.035653 | 0.035653 | 0.0 | 2.42 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.001056 | 0.001056 | 0.001056 | 0.0 | 0.07 Other | | 0.1083 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27946 ave 27946 max 27946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27946 Ave neighs/atom = 240.914 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 : 495737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495737 -515.67472 -515.67472 15.847301 256.75704 -143.94802 -65.267116 -515.67472 0 495800 -515.67475 -515.67475 -0.033395653 -2.0377364 -2.5560645 4.493614 -515.67475 0 495900 -515.67475 -515.67475 1.6231491 0.66009733 3.745437 0.46391294 -515.67475 0 496000 -515.67475 -515.67475 -0.57438772 -0.11323397 -2.1872229 0.5772937 -515.67475 0 496100 -515.67475 -515.67475 0.018109483 -0.034861621 0.2975255 -0.20833543 -515.67475 0 496143 -515.67475 -515.67475 -0.0086288354 -0.054380963 0.029759137 -0.0012646797 -515.67475 0 Loop time of 0.668368 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 = -515.674715399 -515.67474872 -515.67474872 Force two-norm initial, final = 0.238915 5.11238e-05 Force max component initial, final = 0.202836 4.29556e-05 Final line search alpha, max atom move = 1 4.29556e-05 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59621 | 0.59621 | 0.59621 | 0.0 | 89.20 Neigh | 0.0060449 | 0.0060449 | 0.0060449 | 0.0 | 0.90 Comm | 0.015853 | 0.015853 | 0.015853 | 0.0 | 2.37 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.07 Other | | 0.04968 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27942 ave 27942 max 27942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27942 Ave neighs/atom = 240.879 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 : 496143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496143 -515.63438 -515.63438 42.78062 108.42128 -104.04686 123.96744 -515.63438 0 496200 -515.63455 -515.63455 7.5631148 5.0252409 16.413433 1.2506705 -515.63455 0 496300 -515.63455 -515.63455 0.0036339405 0.10979895 -0.056799408 -0.042097723 -515.63455 0 496400 -515.63455 -515.63455 -0.028512069 0.23577783 -0.38682288 0.06550884 -515.63455 0 496500 -515.63455 -515.63455 0.00017304677 0.016257601 0.007856323 -0.023594784 -515.63455 0 496600 -515.63455 -515.63455 0.0020811426 0.0026674404 0.0019671749 0.0016088125 -515.63455 0 496700 -515.63455 -515.63455 2.6214221e-05 1.40359e-05 -1.530821e-05 7.9914973e-05 -515.63455 0 496800 -515.63455 -515.63455 -3.705544e-08 -6.0064978e-08 -1.0601378e-08 -4.0499964e-08 -515.63455 0 496900 -515.63455 -515.63455 -1.2662351e-08 1.4844211e-09 -1.958726e-08 -1.9884214e-08 -515.63455 0 496904 -515.63455 -515.63455 1.0394173e-08 2.793771e-08 2.5674977e-09 6.7731183e-10 -515.63455 0 Loop time of 1.2923 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 = -515.634377539 -515.634547522 -515.634547522 Force two-norm initial, final = 0.167894 2.50948e-11 Force max component initial, final = 0.0979338 2.20708e-11 Final line search alpha, max atom move = 1 2.20708e-11 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1535 | 1.1535 | 1.1535 | 0.0 | 89.26 Neigh | 0.0092328 | 0.0092328 | 0.0092328 | 0.0 | 0.71 Comm | 0.030679 | 0.030679 | 0.030679 | 0.0 | 2.37 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.02 Modify | 0.00090742 | 0.00090742 | 0.00090742 | 0.0 | 0.07 Other | | 0.09775 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27932 ave 27932 max 27932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27932 Ave neighs/atom = 240.793 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 : 496904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496904 -515.55164 -515.55164 69.302342 -49.14886 -61.722626 318.77851 -515.55164 0 497000 -515.55228 -515.55228 0.90422735 5.3007841 5.8349122 -8.4230142 -515.55228 0 497100 -515.55228 -515.55228 -2.0925052 -9.2947491 2.5788266 0.43840677 -515.55228 0 497200 -515.55228 -515.55228 0.011420539 0.010131237 0.0072373127 0.016893067 -515.55228 0 497251 -515.55228 -515.55228 -0.0021198747 -0.0076819724 -0.004150096 0.0054724442 -515.55228 0 Loop time of 0.603712 on 1 procs for 347 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.551638249 -515.552284292 -515.552284292 Force two-norm initial, final = 0.287158 1.04234e-05 Force max component initial, final = 0.251843 6.06976e-06 Final line search alpha, max atom move = 1 6.06976e-06 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52031 | 0.52031 | 0.52031 | 0.0 | 86.18 Neigh | 0.024287 | 0.024287 | 0.024287 | 0.0 | 4.02 Comm | 0.014954 | 0.014954 | 0.014954 | 0.0 | 2.48 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00039315 | 0.00039315 | 0.00039315 | 0.0 | 0.07 Other | | 0.04369 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27936 ave 27936 max 27936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27936 Ave neighs/atom = 240.828 Neighbor list builds = 39 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 497251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497251 -515.43103 -515.43103 98.95691 -191.10135 -19.427915 507.4 -515.43103 0 497300 -515.43241 -515.43241 3.7591369 44.147252 -7.6433333 -25.226508 -515.43241 0 497400 -515.43246 -515.43246 0.29832838 -0.20862318 0.19367501 0.9099333 -515.43246 0 497500 -515.43246 -515.43246 0.31084686 0.46815892 0.37394506 0.090436614 -515.43246 0 497600 -515.43246 -515.43246 0.053746449 0.031785565 0.05582414 0.073629642 -515.43246 0 497649 -515.43246 -515.43246 0.00016172599 -0.0016844474 -0.00013089894 0.0023005243 -515.43246 0 Loop time of 0.728856 on 1 procs for 398 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.431033417 -515.43246378 -515.43246378 Force two-norm initial, final = 0.463338 2.41376e-06 Force max component initial, final = 0.400889 1.81743e-06 Final line search alpha, max atom move = 1 1.81743e-06 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60179 | 0.60179 | 0.60179 | 0.0 | 82.57 Neigh | 0.056496 | 0.056496 | 0.056496 | 0.0 | 7.75 Comm | 0.019198 | 0.019198 | 0.019198 | 0.0 | 2.63 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.06 Other | | 0.05079 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27920 ave 27920 max 27920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27920 Ave neighs/atom = 240.69 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 : 497649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497649 -515.28057 -515.28057 133.17457 -296.22023 19.529761 676.21418 -515.28057 0 497700 -515.2829 -515.2829 -25.99699 179.74234 -176.65806 -81.07525 -515.2829 0 497800 -515.28299 -515.28299 -0.28617776 0.92531858 1.3844447 -3.1682966 -515.28299 0 497900 -515.28299 -515.28299 -0.11048067 0.4430724 -0.49336413 -0.28115029 -515.28299 0 498000 -515.28299 -515.28299 -0.010180824 -0.012454796 -0.0087701057 -0.0093175695 -515.28299 0 498100 -515.28299 -515.28299 -1.2707806e-05 -6.3243724e-05 -5.3654378e-05 7.8774685e-05 -515.28299 0 498142 -515.28299 -515.28299 -1.4351762e-07 -4.8575812e-07 1.7273417e-07 -1.175289e-07 -515.28299 0 Loop time of 0.856869 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 = -515.280568201 -515.282990354 -515.282990354 Force two-norm initial, final = 0.624217 4.29804e-10 Force max component initial, final = 0.53433 3.83975e-10 Final line search alpha, max atom move = 1 3.83975e-10 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73169 | 0.73169 | 0.73169 | 0.0 | 85.39 Neigh | 0.041757 | 0.041757 | 0.041757 | 0.0 | 4.87 Comm | 0.021667 | 0.021667 | 0.021667 | 0.0 | 2.53 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.06 Other | | 0.06108 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27936 ave 27936 max 27936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27936 Ave neighs/atom = 240.828 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 : 498142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498142 -515.11084 -515.11084 175.08965 -346.67936 53.428551 818.51975 -515.11084 0 498200 -515.1142 -515.1142 -38.666416 -99.035715 20.698353 -37.661886 -515.1142 0 498300 -515.11433 -515.11433 -6.5938855 -13.031737 -3.1519199 -3.5979998 -515.11433 0 498400 -515.11433 -515.11433 -0.05103687 0.023860139 -0.051712646 -0.1252581 -515.11433 0 498500 -515.11433 -515.11433 -2.5935532e-06 -0.00033667002 -0.00028835392 0.00061724328 -515.11433 0 498565 -515.11433 -515.11433 2.2026265e-07 -4.6587051e-05 5.0129035e-05 -2.8811958e-06 -515.11433 0 Loop time of 0.739934 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 = -515.110837294 -515.114327764 -515.114327764 Force two-norm initial, final = 0.749364 6.16068e-08 Force max component initial, final = 0.64689 3.96241e-08 Final line search alpha, max atom move = 1 3.96241e-08 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61817 | 0.61817 | 0.61817 | 0.0 | 83.54 Neigh | 0.050338 | 0.050338 | 0.050338 | 0.0 | 6.80 Comm | 0.019278 | 0.019278 | 0.019278 | 0.0 | 2.61 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.07 Other | | 0.05155 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27945 ave 27945 max 27945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27945 Ave neighs/atom = 240.905 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 : 498565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498565 -515.03819 -515.03819 151.8712 60.690792 -118.2967 513.2195 -515.03819 0 498600 -515.03908 -515.03908 39.874868 116.10202 -27.458212 30.980797 -515.03908 0 498700 -515.03917 -515.03917 -1.8903487 2.6076407 -3.0623917 -5.216295 -515.03917 0 498800 -515.03917 -515.03917 -0.26351902 0.60214542 -1.0657661 -0.32693635 -515.03917 0 498900 -515.03917 -515.03917 -0.16464329 -0.34426599 -0.021376388 -0.12828749 -515.03917 0 499000 -515.03917 -515.03917 0.0006811769 0.00060674411 0.00048689807 0.00094988852 -515.03917 0 499018 -515.03917 -515.03917 7.0179929e-05 -0.0020243623 0.0022971437 -6.2241575e-05 -515.03917 0 Loop time of 0.771723 on 1 procs for 453 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.038193456 -515.039173199 -515.039173199 Force two-norm initial, final = 0.436238 2.44065e-06 Force max component initial, final = 0.405705 1.8163e-06 Final line search alpha, max atom move = 1 1.8163e-06 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66524 | 0.66524 | 0.66524 | 0.0 | 86.20 Neigh | 0.03123 | 0.03123 | 0.03123 | 0.0 | 4.05 Comm | 0.019052 | 0.019052 | 0.019052 | 0.0 | 2.47 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.07 Other | | 0.05555 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27932 ave 27932 max 27932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27932 Ave neighs/atom = 240.793 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 : 499018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499018 -514.84984 -514.84984 267.52979 -291.43376 78.394555 1015.6286 -514.84984 0 499100 -514.85527 -514.85527 -1.8048817 0.79202033 -3.5697284 -2.6369369 -514.85527 0 499200 -514.85529 -514.85529 -0.13444067 -0.37391934 -0.013503148 -0.015899531 -514.85529 0 499300 -514.85529 -514.85529 -0.88004278 -0.76717378 -1.4588371 -0.4141175 -514.85529 0 499400 -514.85529 -514.85529 -0.59607131 -1.181619 -0.37954806 -0.22704685 -514.85529 0 499500 -514.85529 -514.85529 -0.010314821 -0.020233802 0.0051318336 -0.015842496 -514.85529 0 499540 -514.85529 -514.85529 -4.9961244e-05 -0.00115301 0.00099864785 4.4784081e-06 -514.85529 0 Loop time of 0.932495 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 = -514.849837466 -514.85528814 -514.85528814 Force two-norm initial, final = 0.891081 1.36763e-06 Force max component initial, final = 0.803003 9.1215e-07 Final line search alpha, max atom move = 1 9.1215e-07 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79619 | 0.79619 | 0.79619 | 0.0 | 85.38 Neigh | 0.04413 | 0.04413 | 0.04413 | 0.0 | 4.73 Comm | 0.023486 | 0.023486 | 0.023486 | 0.0 | 2.52 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.01 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.07 Other | | 0.06796 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27916 ave 27916 max 27916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27916 Ave neighs/atom = 240.655 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 : 499540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499540 -514.67368 -514.67368 324.45405 -210.97586 100.92664 1083.4114 -514.67368 0 499600 -514.67975 -514.67975 -52.715335 -83.369143 -27.98485 -46.792012 -514.67975 0 499700 -514.67995 -514.67995 -0.84108616 -0.7294703 -0.73445146 -1.0593367 -514.67995 0 499800 -514.67996 -514.67996 0.87194043 2.4936973 -0.0062090552 0.12833299 -514.67996 0 499900 -514.67996 -514.67996 0.0061985838 0.0038323479 0.0072034824 0.0075599209 -514.67996 0 500000 -514.67996 -514.67996 -1.261329e-05 -0.00052123578 -0.00020274174 0.00068613765 -514.67996 0 500058 -514.67996 -514.67996 -3.0898652e-05 -0.00020978589 8.3126426e-05 3.3963512e-05 -514.67996 0 Loop time of 0.902193 on 1 procs for 518 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.673684401 -514.679956323 -514.679956323 Force two-norm initial, final = 0.929851 1.97503e-07 Force max component initial, final = 0.856935 1.66036e-07 Final line search alpha, max atom move = 1 1.66036e-07 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76309 | 0.76309 | 0.76309 | 0.0 | 84.58 Neigh | 0.051781 | 0.051781 | 0.051781 | 0.0 | 5.74 Comm | 0.02295 | 0.02295 | 0.02295 | 0.0 | 2.54 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.07 Other | | 0.06362 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27904 ave 27904 max 27904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27904 Ave neighs/atom = 240.552 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 : 500058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500058 -514.51743 -514.51743 361.79741 -105.30081 107.04447 1083.6486 -514.51743 0 500100 -514.52333 -514.52333 -22.222896 -14.071503 -40.128783 -12.468401 -514.52333 0 500200 -514.52386 -514.52386 -2.5464363 -20.087354 10.488402 1.9596435 -514.52386 0 500300 -514.52387 -514.52387 -1.3820049 -4.1456769 -1.4174199 1.417082 -514.52387 0 500400 -514.52387 -514.52387 -1.3581802 -1.8118335 -1.4821536 -0.78055345 -514.52387 0 500500 -514.52387 -514.52387 0.7513841 0.049171072 1.605779 0.59920219 -514.52387 0 500600 -514.52387 -514.52387 -0.11747944 -0.17738083 -0.23629516 0.061237685 -514.52387 0 500700 -514.52387 -514.52387 -0.081342751 -0.29967079 0.33785048 -0.28220794 -514.52387 0 500800 -514.52387 -514.52387 -0.0042310648 -0.017646112 0.012865128 -0.0079122102 -514.52387 0 500900 -514.52387 -514.52387 3.5346954e-05 0.00024230178 5.3045105e-05 -0.00018930602 -514.52387 0 501000 -514.52387 -514.52387 2.9210827e-05 3.6017846e-05 3.9216902e-05 1.2397734e-05 -514.52387 0 501100 -514.52387 -514.52387 7.0898693e-09 2.6827205e-09 2.5462153e-08 -6.875266e-09 -514.52387 0 501200 -514.52387 -514.52387 -1.9674403e-08 -9.3744446e-09 -4.6474958e-08 -3.1738065e-09 -514.52387 0 501218 -514.52387 -514.52387 -7.1850875e-09 -7.4529176e-09 -1.2578631e-08 -1.5237137e-09 -514.52387 0 Loop time of 2.07204 on 1 procs for 1160 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.517426588 -514.523868659 -514.523868659 Force two-norm initial, final = 0.915618 1.76063e-11 Force max component initial, final = 0.857552 9.9593e-12 Final line search alpha, max atom move = 1 9.9593e-12 Iterations, force evaluations = 1160 2320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.798 | 1.798 | 1.798 | 0.0 | 86.77 Neigh | 0.06985 | 0.06985 | 0.06985 | 0.0 | 3.37 Comm | 0.050853 | 0.050853 | 0.050853 | 0.0 | 2.45 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.02 Modify | 0.0013223 | 0.0013223 | 0.0013223 | 0.0 | 0.06 Other | | 0.1517 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27885 ave 27885 max 27885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27885 Ave neighs/atom = 240.388 Neighbor list builds = 95 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 : 501218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501218 -514.38857 -514.38857 368.64515 -1.7822555 97.067253 1010.6504 -514.38857 0 501300 -514.39423 -514.39423 49.489678 44.622777 7.6902692 96.155988 -514.39423 0 501400 -514.39438 -514.39438 -8.5785455 -7.7886006 -6.4756957 -11.47134 -514.39438 0 501500 -514.39438 -514.39438 0.078681639 0.036801977 0.06414287 0.13510007 -514.39438 0 501600 -514.39438 -514.39438 0.1288771 0.078810211 0.27141907 0.036402007 -514.39438 0 501700 -514.39438 -514.39438 -0.00024032155 -0.0003633679 -0.00039158524 3.3988503e-05 -514.39438 0 501800 -514.39438 -514.39438 -1.6599347e-05 -8.6983834e-06 -3.3531174e-05 -7.5684838e-06 -514.39438 0 501896 -514.39438 -514.39438 -1.2860898e-06 -8.3236402e-07 -2.2307323e-06 -7.9517308e-07 -514.39438 0 Loop time of 1.17039 on 1 procs for 678 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.388574831 -514.39437698 -514.39437698 Force two-norm initial, final = 0.847544 1.99292e-09 Force max component initial, final = 0.80025 1.76735e-09 Final line search alpha, max atom move = 1 1.76735e-09 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0091 | 1.0091 | 1.0091 | 0.0 | 86.22 Neigh | 0.047445 | 0.047445 | 0.047445 | 0.0 | 4.05 Comm | 0.029073 | 0.029073 | 0.029073 | 0.0 | 2.48 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.07 Other | | 0.08383 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27838 ave 27838 max 27838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27838 Ave neighs/atom = 239.983 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 : 501896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501896 -514.29057 -514.29057 340.38371 76.493265 75.881552 868.77631 -514.29057 0 501900 -514.29183 -514.29183 -707.68141 -1335.94 -1338.8962 551.79202 -514.29183 0 502000 -514.295 -514.295 3.3279109 7.9293565 4.5731991 -2.5188228 -514.295 0 502100 -514.29501 -514.29501 -11.772844 -14.646617 -11.146436 -9.5254779 -514.29501 0 502200 -514.29501 -514.29501 -0.55260025 0.048807215 -0.75242896 -0.95417901 -514.29501 0 502300 -514.29501 -514.29501 -0.14147756 -0.91304411 -0.31483121 0.80344265 -514.29501 0 502400 -514.29501 -514.29501 -0.028230698 -0.0041244501 -0.051395469 -0.029172175 -514.29501 0 502435 -514.29501 -514.29501 0.012921498 0.018631235 0.0052593214 0.014873937 -514.29501 0 Loop time of 0.980917 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 = -514.290566275 -514.295007416 -514.295007416 Force two-norm initial, final = 0.728668 1.93777e-05 Force max component initial, final = 0.688336 1.47695e-05 Final line search alpha, max atom move = 1 1.47695e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83132 | 0.83132 | 0.83132 | 0.0 | 84.75 Neigh | 0.053975 | 0.053975 | 0.053975 | 0.0 | 5.50 Comm | 0.025052 | 0.025052 | 0.025052 | 0.0 | 2.55 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.07 Other | | 0.0698 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27816 ave 27816 max 27816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27816 Ave neighs/atom = 239.793 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 : 502435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502435 -514.22342 -514.22342 276.41766 109.71654 50.711358 668.8251 -514.22342 0 502500 -514.226 -514.226 24.201975 98.218914 -154.57689 128.9639 -514.226 0 502600 -514.22612 -514.22612 1.3152292 -0.51745108 3.6201322 0.84300636 -514.22612 0 502700 -514.22612 -514.22612 0.41084052 -0.89901373 2.3897994 -0.25826407 -514.22612 0 502800 -514.22612 -514.22612 0.023549893 0.015674212 0.021855867 0.033119601 -514.22612 0 502900 -514.22612 -514.22612 -0.0012627315 -0.0063278589 0.012676207 -0.010136542 -514.22612 0 502982 -514.22612 -514.22612 -1.9758569e-05 -6.6083172e-05 2.3728615e-05 -1.692115e-05 -514.22612 0 Loop time of 0.948397 on 1 procs for 547 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 = -514.2234171 -514.226123958 -514.226123958 Force two-norm initial, final = 0.563964 1.29161e-07 Force max component initial, final = 0.530224 5.24104e-08 Final line search alpha, max atom move = 1 5.24104e-08 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80292 | 0.80292 | 0.80292 | 0.0 | 84.66 Neigh | 0.054591 | 0.054591 | 0.054591 | 0.0 | 5.76 Comm | 0.024061 | 0.024061 | 0.024061 | 0.0 | 2.54 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.07 Other | | 0.06603 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27790 ave 27790 max 27790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27790 Ave neighs/atom = 239.569 Neighbor list builds = 83 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 : 502982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502982 -514.18537 -514.18537 184.96447 98.988311 27.468429 428.43668 -514.18537 0 503000 -514.18619 -514.18619 -49.161521 -119.06405 -28.854173 0.43365622 -514.18619 0 503100 -514.18649 -514.18649 -0.95694225 0.10119698 -1.2606452 -1.7113785 -514.18649 0 503200 -514.18649 -514.18649 1.0679403 1.3519849 -0.26029267 2.1121287 -514.18649 0 503300 -514.18649 -514.18649 0.077900832 0.40987533 0.046859843 -0.22303267 -514.18649 0 503400 -514.18649 -514.18649 0.45438665 -0.29682222 -0.36480259 2.0247848 -514.18649 0 503500 -514.18649 -514.18649 -0.055824142 -0.076297331 -0.017184935 -0.07399016 -514.18649 0 503600 -514.18649 -514.18649 -0.00029426644 -0.01132557 -0.0071014942 0.017544265 -514.18649 0 503700 -514.18649 -514.18649 -3.2380245e-06 -6.6176712e-06 5.1588749e-06 -8.2552772e-06 -514.18649 0 503800 -514.18649 -514.18649 2.7128423e-08 3.2135425e-08 2.0045308e-08 2.9204535e-08 -514.18649 0 503849 -514.18649 -514.18649 -4.664069e-09 -4.3030256e-09 5.5720281e-10 -1.0246384e-08 -514.18649 0 Loop time of 1.45247 on 1 procs for 867 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.185367192 -514.186490672 -514.186490672 Force two-norm initial, final = 0.364277 1.26345e-11 Force max component initial, final = 0.339816 8.12736e-12 Final line search alpha, max atom move = 1 8.12736e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2713 | 1.2713 | 1.2713 | 0.0 | 87.53 Neigh | 0.039534 | 0.039534 | 0.039534 | 0.0 | 2.72 Comm | 0.035013 | 0.035013 | 0.035013 | 0.0 | 2.41 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.02 Modify | 0.0010059 | 0.0010059 | 0.0010059 | 0.0 | 0.07 Other | | 0.1054 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27798 ave 27798 max 27798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27798 Ave neighs/atom = 239.638 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 : 503849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503849 -514.17448 -514.17448 71.362151 47.344294 3.5137911 163.22837 -514.17448 0 503900 -514.17463 -514.17463 1.3472164 5.6130572 0.52957129 -2.1009794 -514.17463 0 504000 -514.17465 -514.17465 -2.8713434 -1.9588473 -5.4607103 -1.1944725 -514.17465 0 504100 -514.17465 -514.17465 -1.2956595 -2.7324529 -0.69563126 -0.45889427 -514.17465 0 504200 -514.17465 -514.17465 -0.32854355 -0.62952114 -0.5570225 0.20091299 -514.17465 0 504300 -514.17465 -514.17465 -0.075916631 -0.14232005 0.086371566 -0.17180141 -514.17465 0 504361 -514.17465 -514.17465 0.080423687 0.29344716 -0.10588835 0.053712247 -514.17465 0 Loop time of 0.910244 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 = -514.174476583 -514.174647031 -514.174647031 Force two-norm initial, final = 0.140089 0.000256076 Force max component initial, final = 0.129507 0.000232846 Final line search alpha, max atom move = 1 0.000232846 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79479 | 0.79479 | 0.79479 | 0.0 | 87.32 Neigh | 0.025373 | 0.025373 | 0.025373 | 0.0 | 2.79 Comm | 0.021997 | 0.021997 | 0.021997 | 0.0 | 2.42 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 0.07 Other | | 0.06735 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27774 ave 27774 max 27774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27774 Ave neighs/atom = 239.431 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 : 504361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504361 -514.18969 -514.18969 -51.356035 -24.222126 -21.369454 -108.47653 -514.18969 0 504400 -514.18982 -514.18982 13.130589 15.637295 -4.5557816 28.310255 -514.18982 0 504500 -514.18983 -514.18983 3.3695794 4.9116147 5.1695605 0.027562954 -514.18983 0 504600 -514.18984 -514.18984 -0.16223599 -1.4857638 0.82113106 0.17792482 -514.18984 0 504700 -514.18984 -514.18984 -0.60861539 0.92234003 -1.6001388 -1.1480474 -514.18984 0 504800 -514.18984 -514.18984 -0.12341339 0.1062385 -0.87968509 0.40320642 -514.18984 0 504900 -514.18984 -514.18984 -0.013986539 -0.0059816634 -0.012797164 -0.023180788 -514.18984 0 505000 -514.18984 -514.18984 -0.0033220088 -0.0044649128 -0.002079957 -0.0034211567 -514.18984 0 505100 -514.18984 -514.18984 -5.6546318e-05 0.001027005 0.00011099471 -0.0013076387 -514.18984 0 505200 -514.18984 -514.18984 -2.7350014e-08 -5.6111778e-08 6.3820246e-08 -8.9758509e-08 -514.18984 0 505214 -514.18984 -514.18984 -3.9906716e-08 -6.9176912e-08 -5.8892873e-08 8.3496363e-09 -514.18984 0 Loop time of 1.48356 on 1 procs for 853 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.189687432 -514.18983662 -514.18983662 Force two-norm initial, final = 0.0988355 9.83457e-11 Force max component initial, final = 0.0860767 5.48878e-11 Final line search alpha, max atom move = 1 5.48878e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3024 | 1.3024 | 1.3024 | 0.0 | 87.79 Neigh | 0.035944 | 0.035944 | 0.035944 | 0.0 | 2.42 Comm | 0.035625 | 0.035625 | 0.035625 | 0.0 | 2.40 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.07 Other | | 0.1084 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27784 ave 27784 max 27784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27784 Ave neighs/atom = 239.517 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 : 505214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505214 -514.23136 -514.23136 -166.11245 -85.245689 -44.250069 -368.8416 -514.23136 0 505300 -514.23238 -514.23238 21.712378 -3.1151059 44.048189 24.204051 -514.23238 0 505400 -514.2324 -514.2324 2.7293208 3.5462198 -1.2046346 5.8463773 -514.2324 0 505500 -514.2324 -514.2324 1.142229 1.2117273 0.20028093 2.0146786 -514.2324 0 505600 -514.2324 -514.2324 0.59320945 0.25125143 1.1531133 0.37526362 -514.2324 0 505700 -514.2324 -514.2324 0.40862094 1.1198866 0.26558785 -0.15961165 -514.2324 0 505800 -514.2324 -514.2324 0.2509907 -0.13816077 0.62735247 0.26378039 -514.2324 0 505900 -514.2324 -514.2324 0.33916785 0.39651994 0.04562449 0.57535913 -514.2324 0 505951 -514.2324 -514.2324 -0.020987441 0.059537294 -0.06195039 -0.060549227 -514.2324 0 Loop time of 1.26058 on 1 procs for 737 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 = -514.231363536 -514.232399669 -514.232399669 Force two-norm initial, final = 0.320117 8.75388e-05 Force max component initial, final = 0.292649 4.91388e-05 Final line search alpha, max atom move = 1 4.91388e-05 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0982 | 1.0982 | 1.0982 | 0.0 | 87.12 Neigh | 0.040731 | 0.040731 | 0.040731 | 0.0 | 3.23 Comm | 0.030431 | 0.030431 | 0.030431 | 0.0 | 2.41 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.07 Other | | 0.09019 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27827 ave 27827 max 27827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27827 Ave neighs/atom = 239.888 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 : 505951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505951 -514.30086 -514.30086 -263.79817 -114.17032 -65.737244 -611.48695 -514.30086 0 506000 -514.30313 -514.30313 51.393972 185.73334 -264.38235 232.83093 -514.30313 0 506100 -514.30342 -514.30342 3.0985257 -4.0417142 20.764064 -7.4267726 -514.30342 0 506200 -514.30342 -514.30342 2.8603116 1.9152453 3.5156703 3.1500193 -514.30342 0 506300 -514.30343 -514.30343 -0.62660251 -0.6799206 -1.7952652 0.59537825 -514.30343 0 506400 -514.30343 -514.30343 0.0017514903 0.0011586173 0.0038124362 0.00028341742 -514.30343 0 506500 -514.30343 -514.30343 0.00014508402 -5.9613394e-05 5.7789884e-05 0.00043707556 -514.30343 0 506524 -514.30343 -514.30343 3.7638106e-05 -1.0111097e-05 2.9182878e-05 9.3842538e-05 -514.30343 0 Loop time of 1.00276 on 1 procs for 573 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.300857421 -514.303425635 -514.303425635 Force two-norm initial, final = 0.523332 2.19871e-07 Force max component initial, final = 0.485028 7.44301e-08 Final line search alpha, max atom move = 1 7.44301e-08 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84462 | 0.84462 | 0.84462 | 0.0 | 84.23 Neigh | 0.063621 | 0.063621 | 0.063621 | 0.0 | 6.34 Comm | 0.025417 | 0.025417 | 0.025417 | 0.0 | 2.53 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.06 Other | | 0.06832 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27862 ave 27862 max 27862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27862 Ave neighs/atom = 240.19 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 : 506524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506524 -514.39977 -514.39977 -344.14972 -107.53226 -88.821344 -836.09555 -514.39977 0 506600 -514.40404 -514.40404 -114.8548 -60.564058 -42.48851 -241.51182 -514.40404 0 506700 -514.40417 -514.40417 1.5415496 1.1650989 -6.4125366 9.8720865 -514.40417 0 506800 -514.40418 -514.40418 -0.084148088 -7.7842255 14.506514 -6.9747324 -514.40418 0 506900 -514.40418 -514.40418 0.0085909875 0.11039016 0.1527715 -0.2373887 -514.40418 0 507000 -514.40418 -514.40418 -6.6614752e-05 -0.00017400185 4.5127619e-06 -3.0355173e-05 -514.40418 0 507083 -514.40418 -514.40418 3.615727e-05 0.00016487409 5.8529892e-05 -0.00011493218 -514.40418 0 Loop time of 1.01886 on 1 procs for 559 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.399773201 -514.404177288 -514.404177288 Force two-norm initial, final = 0.707804 1.67869e-07 Force max component initial, final = 0.662887 1.30652e-07 Final line search alpha, max atom move = 1 1.30652e-07 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85001 | 0.85001 | 0.85001 | 0.0 | 83.43 Neigh | 0.071504 | 0.071504 | 0.071504 | 0.0 | 7.02 Comm | 0.026493 | 0.026493 | 0.026493 | 0.0 | 2.60 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.06 Other | | 0.07011 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27876 ave 27876 max 27876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27876 Ave neighs/atom = 240.31 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 : 507083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507083 -514.52882 -514.52882 -400.17203 -63.564053 -109.38427 -1027.5678 -514.52882 0 507100 -514.53329 -514.53329 90.172072 -202.72815 298.16755 175.07682 -514.53329 0 507200 -514.53486 -514.53486 6.0014449 6.1437261 34.174899 -22.31429 -514.53486 0 507300 -514.5349 -514.5349 -1.9760931 -2.9287981 1.8961882 -4.8956695 -514.5349 0 507400 -514.5349 -514.5349 -1.0430926 -1.9210957 -0.81316666 -0.39501555 -514.5349 0 507500 -514.5349 -514.5349 0.1245958 0.10376502 -0.16022607 0.43024843 -514.5349 0 507600 -514.5349 -514.5349 0.021345466 0.0025155278 0.071787683 -0.010266814 -514.5349 0 507700 -514.5349 -514.5349 -0.020879835 -0.036215991 -0.014022096 -0.012401417 -514.5349 0 507800 -514.5349 -514.5349 0.00016917595 0.00014027872 0.00016896786 0.00019828125 -514.5349 0 507900 -514.5349 -514.5349 -3.7066311e-05 -3.7416674e-05 -4.0354601e-05 -3.3427657e-05 -514.5349 0 508000 -514.5349 -514.5349 -1.482846e-09 -9.4757482e-10 2.7093094e-11 -3.5280562e-09 -514.5349 0 508013 -514.5349 -514.5349 4.8759208e-09 -2.4365208e-09 7.5216983e-09 9.542585e-09 -514.5349 0 Loop time of 1.65418 on 1 procs for 930 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.528823003 -514.534900803 -514.534900803 Force two-norm initial, final = 0.863209 1.02137e-11 Force max component initial, final = 0.814235 7.56107e-12 Final line search alpha, max atom move = 1 7.56107e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4062 | 1.4062 | 1.4062 | 0.0 | 85.01 Neigh | 0.090445 | 0.090445 | 0.090445 | 0.0 | 5.47 Comm | 0.041251 | 0.041251 | 0.041251 | 0.0 | 2.49 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.0010231 | 0.0010231 | 0.0010231 | 0.0 | 0.06 Other | | 0.1151 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27902 ave 27902 max 27902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27902 Ave neighs/atom = 240.534 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 : 508013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508013 -514.68596 -514.68596 -423.90596 12.658465 -120.6654 -1163.711 -514.68596 0 508100 -514.69289 -514.69289 -4.953115 0.52939903 -1.1963514 -14.192393 -514.69289 0 508200 -514.69307 -514.69307 -6.7139435 7.9031605 -12.445692 -15.599299 -514.69307 0 508300 -514.69307 -514.69307 1.8672485 -0.83207172 -1.3874745 7.8212919 -514.69307 0 508400 -514.69307 -514.69307 -0.025288453 0.10064541 -0.022471464 -0.1540393 -514.69307 0 508500 -514.69307 -514.69307 0.0084213392 0.028966105 -0.12486364 0.12116155 -514.69307 0 508600 -514.69307 -514.69307 1.0950728e-05 -0.00033576717 0.00013045762 0.00023816173 -514.69307 0 508700 -514.69307 -514.69307 1.9666198e-06 -2.0187963e-05 1.2747516e-05 1.3340307e-05 -514.69307 0 508726 -514.69307 -514.69307 -5.9603472e-08 3.0768685e-06 -3.7665495e-06 5.1087064e-07 -514.69307 0 Loop time of 1.32021 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 = -514.685960437 -514.693071485 -514.693071485 Force two-norm initial, final = 0.974315 4.0044e-09 Force max component initial, final = 0.921544 2.98108e-09 Final line search alpha, max atom move = 1 2.98108e-09 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1202 | 1.1202 | 1.1202 | 0.0 | 84.85 Neigh | 0.072479 | 0.072479 | 0.072479 | 0.0 | 5.49 Comm | 0.033123 | 0.033123 | 0.033123 | 0.0 | 2.51 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00082326 | 0.00082326 | 0.00082326 | 0.0 | 0.06 Other | | 0.09338 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27926 ave 27926 max 27926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27926 Ave neighs/atom = 240.741 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 : 508726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508726 -514.86508 -514.86508 -411.31829 109.19884 -117.05767 -1226.096 -514.86508 0 508800 -514.87209 -514.87209 -31.339306 -52.542768 -34.240977 -7.234173 -514.87209 0 508900 -514.87231 -514.87231 -19.127996 -6.4334613 -28.5045 -22.446026 -514.87231 0 509000 -514.87231 -514.87231 -0.389622 1.8225052 -2.3506168 -0.64075442 -514.87231 0 509100 -514.87232 -514.87232 -0.023593627 -0.11458883 -0.037758247 0.081566194 -514.87232 0 509162 -514.87232 -514.87232 -0.0055029959 0.013289866 -0.0016111941 -0.02818766 -514.87232 0 Loop time of 0.848475 on 1 procs for 436 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.865084646 -514.872315224 -514.872315224 Force two-norm initial, final = 1.02861 2.53345e-05 Force max component initial, final = 0.970356 2.23093e-05 Final line search alpha, max atom move = 1 2.23093e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66863 | 0.66863 | 0.66863 | 0.0 | 78.80 Neigh | 0.10041 | 0.10041 | 0.10041 | 0.0 | 11.83 Comm | 0.023351 | 0.023351 | 0.023351 | 0.0 | 2.75 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.06 Other | | 0.05547 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27926 ave 27926 max 27926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27926 Ave neighs/atom = 240.741 Neighbor list builds = 148 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 509162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509162 -515.05602 -515.05602 -368.41083 200.4828 -96.898082 -1208.8172 -515.05602 0 509200 -515.06215 -515.06215 -48.413709 -40.755915 -55.193514 -49.291698 -515.06215 0 509300 -515.06251 -515.06251 -10.210861 -21.984376 -1.3664621 -7.2817448 -515.06251 0 509400 -515.06252 -515.06252 8.9378343 14.46056 12.434513 -0.081570847 -515.06252 0 509500 -515.06252 -515.06252 -0.72305652 3.2128159 -4.9856723 -0.39631311 -515.06252 0 509600 -515.06252 -515.06252 0.9649702 0.044791892 1.5509149 1.2992038 -515.06252 0 509700 -515.06252 -515.06252 -0.0088338682 0.021102898 -0.041497929 -0.0061065737 -515.06252 0 509800 -515.06252 -515.06252 -0.025210323 -0.035941017 -0.011309322 -0.028380628 -515.06252 0 509900 -515.06252 -515.06252 7.5830374e-05 0.00013030605 8.7894256e-05 9.2908201e-06 -515.06252 0 509961 -515.06252 -515.06252 -2.0913507e-08 -1.0991779e-06 1.2991437e-06 -2.6270633e-07 -515.06252 0 Loop time of 1.37279 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 = -515.056018372 -515.062523108 -515.062523108 Force two-norm initial, final = 1.02154 2.93507e-09 Force max component initial, final = 0.956159 1.02722e-09 Final line search alpha, max atom move = 1 1.02722e-09 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1961 | 1.1961 | 1.1961 | 0.0 | 87.13 Neigh | 0.045664 | 0.045664 | 0.045664 | 0.0 | 3.33 Comm | 0.033033 | 0.033033 | 0.033033 | 0.0 | 2.41 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00091243 | 0.00091243 | 0.00091243 | 0.0 | 0.07 Other | | 0.0969 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27934 ave 27934 max 27934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27934 Ave neighs/atom = 240.81 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 : 509961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509961 -515.24596 -515.24596 -314.66284 250.17554 -67.853475 -1126.3106 -515.24596 0 510000 -515.25076 -515.25076 128.02764 227.53247 69.150492 87.399971 -515.25076 0 510100 -515.25123 -515.25123 6.9002633 10.661981 2.3355477 7.7032615 -515.25123 0 510200 -515.25124 -515.25124 -0.93336853 -1.1785113 0.64164231 -2.2632366 -515.25124 0 510300 -515.25124 -515.25124 -0.0085815895 -0.073402678 0.019718749 0.027939161 -515.25124 0 510400 -515.25124 -515.25124 0.00010743785 0.00010939971 0.00017459711 3.8316746e-05 -515.25124 0 510500 -515.25124 -515.25124 4.3848951e-07 6.3310734e-07 6.7410741e-07 8.2537776e-09 -515.25124 0 510600 -515.25124 -515.25124 -6.2301603e-08 -1.1611229e-07 -6.9596022e-08 -1.1964966e-09 -515.25124 0 510636 -515.25124 -515.25124 -1.2038447e-09 -7.4268558e-10 -8.9898199e-10 -1.9698664e-09 -515.25124 0 Loop time of 1.25031 on 1 procs for 675 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.245960514 -515.25124186 -515.25124186 Force two-norm initial, final = 0.959673 2.57299e-12 Force max component initial, final = 0.890497 1.55765e-12 Final line search alpha, max atom move = 1 1.55765e-12 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0686 | 1.0686 | 1.0686 | 0.0 | 85.47 Neigh | 0.060884 | 0.060884 | 0.060884 | 0.0 | 4.87 Comm | 0.030997 | 0.030997 | 0.030997 | 0.0 | 2.48 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.06 Other | | 0.0888 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27932 ave 27932 max 27932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27932 Ave neighs/atom = 240.793 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 : 510636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510636 -515.42166 -515.42166 -262.07051 241.17799 -32.857599 -994.53193 -515.42166 0 510700 -515.42541 -515.42541 17.302304 6.9903271 23.89258 21.024004 -515.42541 0 510800 -515.42553 -515.42553 8.3598206 10.259416 6.4354451 8.384601 -515.42553 0 510900 -515.42553 -515.42553 -0.25350556 0.41012519 -0.23027123 -0.94037066 -515.42553 0 511000 -515.42553 -515.42553 -0.88949942 -1.6335568 -0.99720079 -0.037740628 -515.42553 0 511100 -515.42553 -515.42553 0.0044121733 0.011960533 -0.0052141574 0.0064901442 -515.42553 0 511200 -515.42553 -515.42553 2.9954024e-05 6.0274062e-05 1.7950228e-05 1.1637782e-05 -515.42553 0 511300 -515.42553 -515.42553 2.6229477e-06 3.8976813e-06 4.2287033e-06 -2.5754156e-07 -515.42553 0 511400 -515.42553 -515.42553 4.2451881e-08 4.1081574e-08 3.8344137e-08 4.792993e-08 -515.42553 0 511454 -515.42553 -515.42553 -1.6992481e-08 -3.1880924e-08 -2.4477296e-08 5.3807777e-09 -515.42553 0 Loop time of 1.46574 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 = -515.421662676 -515.425534078 -515.425534078 Force two-norm initial, final = 0.849575 3.33016e-11 Force max component initial, final = 0.786033 2.51855e-11 Final line search alpha, max atom move = 1 2.51855e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.28 | 1.28 | 1.28 | 0.0 | 87.33 Neigh | 0.043297 | 0.043297 | 0.043297 | 0.0 | 2.95 Comm | 0.035135 | 0.035135 | 0.035135 | 0.0 | 2.40 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.02 Modify | 0.00099969 | 0.00099969 | 0.00099969 | 0.0 | 0.07 Other | | 0.1061 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27916 ave 27916 max 27916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27916 Ave neighs/atom = 240.655 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 : 511454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511454 -515.57099 -515.57099 -212.5636 174.68292 9.5636379 -821.93737 -515.57099 0 511500 -515.57337 -515.57337 -10.116981 -16.634551 -5.7241804 -7.9922128 -515.57337 0 511600 -515.57348 -515.57348 2.8930891 1.782157 1.7443505 5.1527598 -515.57348 0 511700 -515.57348 -515.57348 1.6992022 2.2385128 2.0353163 0.82377752 -515.57348 0 511800 -515.57348 -515.57348 -0.90814603 -1.298015 -0.73534472 -0.69107844 -515.57348 0 511900 -515.57348 -515.57348 -0.25903365 -0.22091398 -0.52026134 -0.035925638 -515.57348 0 512000 -515.57348 -515.57348 -0.017284052 -0.023507861 -0.0085373987 -0.019806896 -515.57348 0 512100 -515.57348 -515.57348 -0.0064779739 0.0043241854 -0.011171129 -0.012586978 -515.57348 0 512200 -515.57348 -515.57348 -2.0476545e-05 -0.00057075853 -0.0010499734 0.0015593023 -515.57348 0 512300 -515.57348 -515.57348 -3.967056e-09 5.8900989e-09 -3.3300224e-08 1.5508957e-08 -515.57348 0 512315 -515.57348 -515.57348 1.0506556e-08 6.6813868e-09 1.3628297e-08 1.1209983e-08 -515.57348 0 Loop time of 1.49865 on 1 procs for 861 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.570987639 -515.573481828 -515.573481828 Force two-norm initial, final = 0.697183 2.03674e-11 Force max component initial, final = 0.649452 1.07666e-11 Final line search alpha, max atom move = 1 1.07666e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3174 | 1.3174 | 1.3174 | 0.0 | 87.91 Neigh | 0.037 | 0.037 | 0.037 | 0.0 | 2.47 Comm | 0.035462 | 0.035462 | 0.035462 | 0.0 | 2.37 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.02 Modify | 0.0010092 | 0.0010092 | 0.0010092 | 0.0 | 0.07 Other | | 0.1075 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27921 ave 27921 max 27921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27921 Ave neighs/atom = 240.698 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 : 512315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512315 -515.68414 -515.68414 -167.18074 60.375783 58.564089 -620.4821 -515.68414 0 512400 -515.68544 -515.68544 -15.790273 -31.668015 15.133857 -30.836661 -515.68544 0 512500 -515.68548 -515.68548 -6.5162625 -10.986388 -10.530871 1.9684716 -515.68548 0 512600 -515.68548 -515.68548 0.026595618 -0.75360788 -0.23069645 1.0640912 -515.68548 0 512700 -515.68548 -515.68548 -0.21513959 -0.34598508 0.17903768 -0.47847138 -515.68548 0 512800 -515.68548 -515.68548 -0.059544765 -0.076723679 -0.10141104 -0.00049957721 -515.68548 0 512804 -515.68548 -515.68548 0.052186542 0.019490371 0.074642281 0.062426975 -515.68548 0 Loop time of 0.904216 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 = -515.68414221 -515.685481536 -515.685481536 Force two-norm initial, final = 0.519347 7.89217e-05 Force max component initial, final = 0.490179 5.89584e-05 Final line search alpha, max atom move = 1 5.89584e-05 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73992 | 0.73992 | 0.73992 | 0.0 | 81.83 Neigh | 0.079682 | 0.079682 | 0.079682 | 0.0 | 8.81 Comm | 0.023697 | 0.023697 | 0.023697 | 0.0 | 2.62 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.06 Other | | 0.06023 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27907 ave 27907 max 27907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27907 Ave neighs/atom = 240.578 Neighbor list builds = 122 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 : 512804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512804 -515.75474 -515.75474 -125.70912 -84.204019 111.65756 -404.58088 -515.75474 0 512900 -515.75527 -515.75527 1.5594301 1.142093 1.3220343 2.214163 -515.75527 0 513000 -515.75527 -515.75527 -0.12176549 -0.031154988 -0.22799889 -0.1061426 -515.75527 0 513100 -515.75527 -515.75527 -0.0008531535 -0.032156576 0.035022097 -0.005424982 -515.75527 0 513106 -515.75527 -515.75527 -0.012132494 -0.013507126 -0.013096734 -0.0097936211 -515.75527 0 Loop time of 0.532422 on 1 procs for 302 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.754736698 -515.755269222 -515.755269222 Force two-norm initial, final = 0.352524 1.73173e-05 Force max component initial, final = 0.319574 1.06682e-05 Final line search alpha, max atom move = 1 1.06682e-05 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46072 | 0.46072 | 0.46072 | 0.0 | 86.53 Neigh | 0.020646 | 0.020646 | 0.020646 | 0.0 | 3.88 Comm | 0.013085 | 0.013085 | 0.013085 | 0.0 | 2.46 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00036144 | 0.00036144 | 0.00036144 | 0.0 | 0.07 Other | | 0.03752 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27916 ave 27916 max 27916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27916 Ave neighs/atom = 240.655 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 : 513106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513106 -515.7804 -515.7804 -85.942456 -235.53886 165.8303 -188.11881 -515.7804 0 513200 -515.78052 -515.78052 2.0008188 1.7903327 1.5785199 2.6336037 -515.78052 0 513300 -515.78052 -515.78052 0.77725614 -0.49623673 3.0065052 -0.17850006 -515.78052 0 513400 -515.78052 -515.78052 0.12803551 0.0097675281 -0.077308272 0.45164728 -515.78052 0 513500 -515.78052 -515.78052 -0.39104899 -0.47833109 -0.33486313 -0.35995274 -515.78052 0 513565 -515.78052 -515.78052 0.0017784919 0.0050348472 -0.0041197157 0.004420344 -515.78052 0 Loop time of 0.806739 on 1 procs for 459 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.780403594 -515.780519584 -515.780519584 Force two-norm initial, final = 0.274948 7.97691e-06 Force max component initial, final = 0.186033 3.97675e-06 Final line search alpha, max atom move = 1 3.97675e-06 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71094 | 0.71094 | 0.71094 | 0.0 | 88.13 Neigh | 0.017616 | 0.017616 | 0.017616 | 0.0 | 2.18 Comm | 0.019147 | 0.019147 | 0.019147 | 0.0 | 2.37 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.07 Other | | 0.05841 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27942 ave 27942 max 27942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27942 Ave neighs/atom = 240.879 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 : 513565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513565 -515.76291 -515.76291 -44.733008 -368.98094 217.78753 16.994391 -515.76291 0 513600 -515.76296 -515.76296 -1.1653161 -1.6880916 2.7049141 -4.5127707 -515.76296 0 513700 -515.76296 -515.76296 0.037387133 0.038079206 0.054312594 0.019769598 -515.76296 0 513800 -515.76296 -515.76296 0.00033576276 -0.0052693763 0.0030518516 0.0032248129 -515.76296 0 513900 -515.76296 -515.76296 1.5972186e-05 4.7831027e-06 0.00015709053 -0.00011395707 -515.76296 0 513916 -515.76296 -515.76296 1.8610368e-06 3.0463511e-06 3.6721804e-06 -1.1354213e-06 -515.76296 0 Loop time of 0.602271 on 1 procs for 351 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 = -515.762905538 -515.762963122 -515.762963122 Force two-norm initial, final = 0.339536 6.83699e-09 Force max component initial, final = 0.291412 2.89976e-09 Final line search alpha, max atom move = 1 2.89976e-09 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54049 | 0.54049 | 0.54049 | 0.0 | 89.74 Neigh | 0.0028758 | 0.0028758 | 0.0028758 | 0.0 | 0.48 Comm | 0.013981 | 0.013981 | 0.013981 | 0.0 | 2.32 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.08 Other | | 0.04437 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 513916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513916 -515.7077 -515.7077 -2.9783093 -467.95685 259.58663 199.43529 -515.7077 0 514000 -515.70797 -515.70797 -0.050642355 -2.1370707 -2.4025268 4.3876704 -515.70797 0 514100 -515.70797 -515.70797 0.92873539 1.1652264 1.1607456 0.46023408 -515.70797 0 514200 -515.70797 -515.70797 -0.039041064 -0.0369928 0.035681895 -0.11581229 -515.70797 0 514300 -515.70797 -515.70797 0.091123544 0.18233657 0.23041852 -0.13938446 -515.70797 0 514400 -515.70797 -515.70797 -2.3148544e-05 0.0029194599 0.0046980285 -0.007686934 -515.70797 0 514500 -515.70797 -515.70797 -0.00010231632 -9.8987157e-05 -0.00011134622 -9.6615581e-05 -515.70797 0 514600 -515.70797 -515.70797 8.1473259e-07 8.2975285e-07 6.3303641e-07 9.814085e-07 -515.70797 0 514700 -515.70797 -515.70797 1.1493647e-08 -4.6173966e-08 2.4844441e-08 5.5810467e-08 -515.70797 0 514730 -515.70797 -515.70797 1.7651282e-08 8.0577493e-08 2.5968961e-09 -3.0220544e-08 -515.70797 0 Loop time of 1.41459 on 1 procs for 814 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.707704239 -515.70797214 -515.70797214 Force two-norm initial, final = 0.456542 6.92211e-11 Force max component initial, final = 0.369573 6.36517e-11 Final line search alpha, max atom move = 1 6.36517e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2452 | 1.2452 | 1.2452 | 0.0 | 88.03 Neigh | 0.031705 | 0.031705 | 0.031705 | 0.0 | 2.24 Comm | 0.033801 | 0.033801 | 0.033801 | 0.0 | 2.39 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.02 Modify | 0.00096488 | 0.00096488 | 0.00096488 | 0.0 | 0.07 Other | | 0.1027 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27952 ave 27952 max 27952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27952 Ave neighs/atom = 240.966 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 : 514730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514730 -515.62309 -515.62309 39.159695 -520.22195 285.60911 352.09193 -515.62309 0 514800 -515.62371 -515.62371 -8.8723081 -0.45967521 -26.881224 0.72397506 -515.62371 0 514900 -515.62372 -515.62372 0.018275361 0.33126391 -0.061222127 -0.21521571 -515.62372 0 515000 -515.62372 -515.62372 -0.071710267 -0.022550666 -0.096073422 -0.096506712 -515.62372 0 515100 -515.62372 -515.62372 -0.001481416 -0.00023380347 -0.010160071 0.0059496264 -515.62372 0 515200 -515.62372 -515.62372 -7.9931686e-05 -7.8056508e-05 -8.6238249e-05 -7.5500302e-05 -515.62372 0 515253 -515.62372 -515.62372 -3.5055828e-07 2.687464e-06 -1.0883707e-05 7.1445678e-06 -515.62372 0 Loop time of 0.885333 on 1 procs for 523 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.62309441 -515.62371941 -515.62371941 Force two-norm initial, final = 0.556267 1.05555e-08 Force max component initial, final = 0.410854 8.59466e-09 Final line search alpha, max atom move = 1 8.59466e-09 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78046 | 0.78046 | 0.78046 | 0.0 | 88.15 Neigh | 0.019621 | 0.019621 | 0.019621 | 0.0 | 2.22 Comm | 0.02102 | 0.02102 | 0.02102 | 0.0 | 2.37 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 0.07 Other | | 0.06349 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27932 ave 27932 max 27932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27932 Ave neighs/atom = 240.793 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 : 515253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515253 -515.51917 -515.51917 82.718976 -518.37898 293.80878 472.72713 -515.51917 0 515300 -515.52015 -515.52015 10.037909 3.6080621 26.688164 -0.18249899 -515.52015 0 515400 -515.52017 -515.52017 0.15634681 -2.6605668 -0.16619664 3.2958039 -515.52017 0 515500 -515.52017 -515.52017 -0.44638085 1.7419981 0.35669002 -3.4378307 -515.52017 0 515600 -515.52017 -515.52017 1.5706714 0.50958421 1.4846962 2.7177337 -515.52017 0 515700 -515.52017 -515.52017 -0.010839824 -0.0041462043 -0.16934356 0.1409703 -515.52017 0 515800 -515.52017 -515.52017 -0.012883866 0.064920343 -0.027149949 -0.076421993 -515.52017 0 515900 -515.52017 -515.52017 -0.009931282 -0.0031223433 -0.012504526 -0.014166977 -515.52017 0 515954 -515.52017 -515.52017 -0.0047574996 -0.0036049132 -0.0075925495 -0.0030750362 -515.52017 0 Loop time of 1.20535 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 = -515.51916531 -515.520174349 -515.520174349 Force two-norm initial, final = 0.617173 7.12431e-06 Force max component initial, final = 0.409417 5.99626e-06 Final line search alpha, max atom move = 1 5.99626e-06 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0489 | 1.0489 | 1.0489 | 0.0 | 87.02 Neigh | 0.040439 | 0.040439 | 0.040439 | 0.0 | 3.35 Comm | 0.029244 | 0.029244 | 0.029244 | 0.0 | 2.43 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00082326 | 0.00082326 | 0.00082326 | 0.0 | 0.07 Other | | 0.08574 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27912 ave 27912 max 27912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27912 Ave neighs/atom = 240.621 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 : 515954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515954 -515.40674 -515.40674 128.49764 -461.7974 284.28529 563.00502 -515.40674 0 516000 -515.40803 -515.40803 6.4851791 6.2852967 6.4008682 6.7693722 -515.40803 0 516100 -515.40807 -515.40807 -0.92629179 -3.1420259 0.067302543 0.29584798 -515.40807 0 516200 -515.40807 -515.40807 -1.7030346 -2.7355391 -0.392972 -1.9805928 -515.40807 0 516300 -515.40807 -515.40807 -0.15431259 -0.4677877 -0.037011082 0.041861013 -515.40807 0 516376 -515.40807 -515.40807 -0.0058382727 -0.01905443 0.014179071 -0.012639459 -515.40807 0 Loop time of 0.739507 on 1 procs for 422 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 = -515.406740696 -515.408067114 -515.408067114 Force two-norm initial, final = 0.63773 2.13296e-05 Force max component initial, final = 0.444701 1.50556e-05 Final line search alpha, max atom move = 1 1.50556e-05 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63847 | 0.63847 | 0.63847 | 0.0 | 86.34 Neigh | 0.030229 | 0.030229 | 0.030229 | 0.0 | 4.09 Comm | 0.017952 | 0.017952 | 0.017952 | 0.0 | 2.43 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.07 Other | | 0.05228 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27924 ave 27924 max 27924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27924 Ave neighs/atom = 240.724 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 516376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516376 -515.29635 -515.29635 171.74421 -361.50314 258.69128 618.04449 -515.29635 0 516400 -515.29767 -515.29767 67.388564 8.7262793 110.9231 82.516312 -515.29767 0 516500 -515.29784 -515.29784 10.817236 2.0572726 14.679704 15.714731 -515.29784 0 516600 -515.29785 -515.29785 -0.80845841 -0.5332438 -1.5019276 -0.39020381 -515.29785 0 516700 -515.29785 -515.29785 -0.034354297 -0.13873476 0.010989595 0.024682274 -515.29785 0 516728 -515.29785 -515.29785 0.03777482 0.075922288 0.039636647 -0.0022344759 -515.29785 0 Loop time of 0.661662 on 1 procs for 352 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.296349637 -515.297845411 -515.297845411 Force two-norm initial, final = 0.623559 6.79581e-05 Force max component initial, final = 0.488236 5.99959e-05 Final line search alpha, max atom move = 1 5.99959e-05 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56224 | 0.56224 | 0.56224 | 0.0 | 84.97 Neigh | 0.034143 | 0.034143 | 0.034143 | 0.0 | 5.16 Comm | 0.016642 | 0.016642 | 0.016642 | 0.0 | 2.52 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.07 Other | | 0.0481 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27929 ave 27929 max 27929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27929 Ave neighs/atom = 240.767 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 : 516728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516728 -515.19716 -515.19716 202.2194 -240.07009 219.89274 626.83556 -515.19716 0 516800 -515.19858 -515.19858 5.6696848 7.9084901 3.7635022 5.3370622 -515.19858 0 516900 -515.19861 -515.19861 -3.4591527 -5.4904236 -5.6388883 0.75185371 -515.19861 0 517000 -515.19861 -515.19861 -0.17906427 -0.27878814 0.088689694 -0.34709435 -515.19861 0 517100 -515.19861 -515.19861 0.02132004 -0.00011375966 0.074178708 -0.010104828 -515.19861 0 517200 -515.19861 -515.19861 -0.010383482 -0.060083836 -0.010521555 0.039454946 -515.19861 0 517300 -515.19861 -515.19861 1.4052424e-05 3.3893895e-05 0.00010613372 -9.7870341e-05 -515.19861 0 517400 -515.19861 -515.19861 -3.9579248e-06 -7.9530345e-06 -0.00017809893 0.00017417819 -515.19861 0 517488 -515.19861 -515.19861 -1.6263885e-07 -9.0851358e-07 -1.3042707e-06 1.7248677e-06 -515.19861 0 Loop time of 1.3211 on 1 procs for 760 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.197155171 -515.198605469 -515.198605469 Force two-norm initial, final = 0.579574 1.95183e-09 Force max component initial, final = 0.495263 1.36275e-09 Final line search alpha, max atom move = 1 1.36275e-09 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1572 | 1.1572 | 1.1572 | 0.0 | 87.59 Neigh | 0.034913 | 0.034913 | 0.034913 | 0.0 | 2.64 Comm | 0.031825 | 0.031825 | 0.031825 | 0.0 | 2.41 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00094175 | 0.00094175 | 0.00094175 | 0.0 | 0.07 Other | | 0.09606 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27941 ave 27941 max 27941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27941 Ave neighs/atom = 240.871 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 : 517488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517488 -515.11618 -515.11618 207.27329 -132.8272 171.3518 583.29528 -515.11618 0 517500 -515.11702 -515.11702 -94.344071 -140.40202 -48.163364 -94.466826 -515.11702 0 517600 -515.11735 -515.11735 -2.0813266 -7.205779 -0.069581302 1.0313806 -515.11735 0 517700 -515.11735 -515.11735 -3.4444794 -4.6188472 -3.0011802 -2.713411 -515.11735 0 517800 -515.11735 -515.11735 0.045119492 0.049948726 0.073256467 0.012153282 -515.11735 0 517900 -515.11735 -515.11735 0.017391644 0.015093045 0.017663137 0.01941875 -515.11735 0 518000 -515.11735 -515.11735 4.9755414e-06 1.0858552e-05 2.2853746e-06 1.7826976e-06 -515.11735 0 518100 -515.11735 -515.11735 4.9723041e-08 9.7753362e-08 5.0753276e-09 4.6340433e-08 -515.11735 0 518174 -515.11735 -515.11735 -2.3767106e-09 -1.8681699e-09 -3.8766165e-09 -1.3853454e-09 -515.11735 0 Loop time of 1.24449 on 1 procs for 686 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.116177309 -515.117354599 -515.117354599 Force two-norm initial, final = 0.509854 4.68031e-12 Force max component initial, final = 0.460952 3.06409e-12 Final line search alpha, max atom move = 1 3.06409e-12 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0836 | 1.0836 | 1.0836 | 0.0 | 87.07 Neigh | 0.038831 | 0.038831 | 0.038831 | 0.0 | 3.12 Comm | 0.030128 | 0.030128 | 0.030128 | 0.0 | 2.42 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.07 Other | | 0.09093 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27943 ave 27943 max 27943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27943 Ave neighs/atom = 240.888 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 : 518174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518174 -515.05813 -515.05813 183.20346 -59.172733 117.34367 491.43944 -515.05813 0 518200 -515.05879 -515.05879 6.0093645 -31.721245 19.008604 30.740734 -515.05879 0 518300 -515.05889 -515.05889 -0.28451925 0.11107507 -0.61387358 -0.35075924 -515.05889 0 518400 -515.05889 -515.05889 -0.57056985 -0.600268 -0.41613745 -0.69530411 -515.05889 0 518500 -515.05889 -515.05889 -0.15895387 0.0043309426 -0.31980001 -0.16139254 -515.05889 0 518600 -515.05889 -515.05889 -0.081248585 -0.059565463 -0.10124197 -0.082938322 -515.05889 0 518700 -515.05889 -515.05889 0.0036565634 0.002407933 0.0030819836 0.0054797736 -515.05889 0 518736 -515.05889 -515.05889 -0.00016917937 0.00040569258 0.00021061586 -0.0011238465 -515.05889 0 Loop time of 0.982456 on 1 procs for 562 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.058133061 -515.058888586 -515.058888586 Force two-norm initial, final = 0.414635 2.19427e-06 Force max component initial, final = 0.388441 8.88285e-07 Final line search alpha, max atom move = 1 8.88285e-07 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85165 | 0.85165 | 0.85165 | 0.0 | 86.69 Neigh | 0.035465 | 0.035465 | 0.035465 | 0.0 | 3.61 Comm | 0.023983 | 0.023983 | 0.023983 | 0.0 | 2.44 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.07 Other | | 0.07057 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27931 ave 27931 max 27931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27931 Ave neighs/atom = 240.784 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 : 518736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518736 -515.02553 -515.02553 137.26351 -12.988617 61.97681 362.80233 -515.02553 0 518800 -515.02586 -515.02586 -3.8751639 17.49896 -1.7257522 -27.398699 -515.02586 0 518900 -515.02587 -515.02587 2.6564361 6.242007 0.14315612 1.5841452 -515.02587 0 519000 -515.02587 -515.02587 -0.29409962 -3.318834 2.3240442 0.1124909 -515.02587 0 519100 -515.02587 -515.02587 -0.11663499 -0.095754867 -0.11311524 -0.14103485 -515.02587 0 519177 -515.02587 -515.02587 0.0046105993 -0.001024251 0.0041883391 0.01066771 -515.02587 0 Loop time of 0.770699 on 1 procs for 441 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 = -515.025530879 -515.02586999 -515.02586999 Force two-norm initial, final = 0.297372 1.7807e-05 Force max component initial, final = 0.286815 8.43326e-06 Final line search alpha, max atom move = 1 8.43326e-06 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66202 | 0.66202 | 0.66202 | 0.0 | 85.90 Neigh | 0.035147 | 0.035147 | 0.035147 | 0.0 | 4.56 Comm | 0.018898 | 0.018898 | 0.018898 | 0.0 | 2.45 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.07 Other | | 0.05397 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27927 ave 27927 max 27927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27927 Ave neighs/atom = 240.75 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 : 519177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519177 -515.01915 -515.01915 73.987882 8.5706026 6.7170551 206.67599 -515.01915 0 519200 -515.01921 -515.01921 -3.4037061 -2.7325454 -2.5298126 -4.9487603 -515.01921 0 519300 -515.01922 -515.01922 -1.3599261 -0.47627203 -0.19733842 -3.4061678 -515.01922 0 519400 -515.01922 -515.01922 -1.1757511 -2.5183347 0.64191991 -1.6508385 -515.01922 0 519500 -515.01922 -515.01922 -1.0948976 -1.0188325 -0.69039979 -1.5754606 -515.01922 0 519600 -515.01922 -515.01922 0.0070266849 0.005225708 0.011829377 0.0040249696 -515.01922 0 519700 -515.01922 -515.01922 0.00037343085 0.00020768531 0.00023913563 0.0006734716 -515.01922 0 519771 -515.01922 -515.01922 -0.00010890987 -0.00063256099 -0.00026259285 0.00056842423 -515.01922 0 Loop time of 1.02938 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 = -515.019145962 -515.019220532 -515.019220532 Force two-norm initial, final = 0.165177 7.07888e-07 Force max component initial, final = 0.16341 5.00169e-07 Final line search alpha, max atom move = 1 5.00169e-07 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90319 | 0.90319 | 0.90319 | 0.0 | 87.74 Neigh | 0.025099 | 0.025099 | 0.025099 | 0.0 | 2.44 Comm | 0.02485 | 0.02485 | 0.02485 | 0.0 | 2.41 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 0.07 Other | | 0.07539 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27925 ave 27925 max 27925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27925 Ave neighs/atom = 240.733 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 : 519771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519771 -515.03869 -515.03869 4.2062817 23.671071 -46.877281 35.825055 -515.03869 0 519800 -515.03874 -515.03874 0.92325667 -2.2685848 0.64839853 4.3899562 -515.03874 0 519900 -515.03874 -515.03874 -0.77014313 0.14829549 -3.5833232 1.1245983 -515.03874 0 520000 -515.03875 -515.03875 -0.27496291 -0.27163189 -1.8552897 1.3020329 -515.03875 0 520100 -515.03875 -515.03875 0.040563814 -0.048298919 0.16658295 0.0034074097 -515.03875 0 520200 -515.03875 -515.03875 0.0016708481 0.0013700084 0.0016333708 0.0020091651 -515.03875 0 520300 -515.03875 -515.03875 8.3580424e-06 7.1902055e-07 -1.5673169e-05 4.0028275e-05 -515.03875 0 520400 -515.03875 -515.03875 2.1413859e-08 3.3372124e-08 -6.3880349e-08 9.47498e-08 -515.03875 0 520456 -515.03875 -515.03875 2.3369832e-09 4.1209851e-08 -9.6081844e-09 -2.4590717e-08 -515.03875 0 Loop time of 1.1731 on 1 procs for 685 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.0386874 -515.038745441 -515.038745441 Force two-norm initial, final = 0.0655252 4.59146e-11 Force max component initial, final = 0.0370662 3.25845e-11 Final line search alpha, max atom move = 1 3.25845e-11 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0538 | 1.0538 | 1.0538 | 0.0 | 89.83 Neigh | 0.003422 | 0.003422 | 0.003422 | 0.0 | 0.29 Comm | 0.027234 | 0.027234 | 0.027234 | 0.0 | 2.32 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.02 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.07 Other | | 0.08767 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 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 : 520456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520456 -515.08299 -515.08299 -60.61827 49.534845 -98.342825 -133.04683 -515.08299 0 520500 -515.08327 -515.08327 -3.5820509 4.6366082 -9.6918574 -5.6909036 -515.08327 0 520600 -515.08328 -515.08328 -0.0049779576 1.056987 -0.47073329 -0.60118755 -515.08328 0 520700 -515.08328 -515.08328 -0.010883852 0.052510634 -0.044687383 -0.040474807 -515.08328 0 520757 -515.08328 -515.08328 0.0040969997 -0.03108695 0.02581922 0.017558729 -515.08328 0 Loop time of 0.533611 on 1 procs for 301 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.08299134 -515.083280859 -515.083280859 Force two-norm initial, final = 0.159881 3.52604e-05 Force max component initial, final = 0.1052 2.45783e-05 Final line search alpha, max atom move = 1 2.45783e-05 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46093 | 0.46093 | 0.46093 | 0.0 | 86.38 Neigh | 0.020407 | 0.020407 | 0.020407 | 0.0 | 3.82 Comm | 0.013146 | 0.013146 | 0.013146 | 0.0 | 2.46 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.07 Other | | 0.03869 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27951 ave 27951 max 27951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27951 Ave neighs/atom = 240.957 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 : 520757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520757 -515.14966 -515.14966 -109.81052 99.028047 -147.20419 -281.25541 -515.14966 0 520800 -515.15029 -515.15029 -9.9065236 -40.9795 17.460195 -6.2002652 -515.15029 0 520900 -515.15032 -515.15032 0.53246522 0.89149865 0.43623751 0.2696595 -515.15032 0 521000 -515.15032 -515.15032 1.4343225 1.8915808 1.2374173 1.1739695 -515.15032 0 521100 -515.15032 -515.15032 -5.4606441e-05 -0.00040971444 0.0019309645 -0.0016850693 -515.15032 0 521200 -515.15032 -515.15032 1.2749755e-06 1.2501402e-06 1.3906428e-06 1.1841433e-06 -515.15032 0 521290 -515.15032 -515.15032 7.0438469e-09 5.0634034e-09 6.4602604e-09 9.6078768e-09 -515.15032 0 Loop time of 0.941784 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 = -515.149657829 -515.150322982 -515.150322982 Force two-norm initial, final = 0.288396 1.26854e-11 Force max component initial, final = 0.222371 7.59632e-12 Final line search alpha, max atom move = 1 7.59632e-12 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80267 | 0.80267 | 0.80267 | 0.0 | 85.23 Neigh | 0.047091 | 0.047091 | 0.047091 | 0.0 | 5.00 Comm | 0.023898 | 0.023898 | 0.023898 | 0.0 | 2.54 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.07 Other | | 0.06736 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27968 ave 27968 max 27968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27968 Ave neighs/atom = 241.103 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 : 521290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521290 -515.23472 -515.23472 -133.70486 184.04677 -191.43511 -393.72623 -515.23472 0 521300 -515.23551 -515.23551 -24.565638 81.269566 -251.35581 96.389325 -515.23551 0 521400 -515.23572 -515.23572 -13.781141 -29.717552 -10.275078 -1.3507915 -515.23572 0 521500 -515.23574 -515.23574 2.1539398 3.1457984 0.81736722 2.4986539 -515.23574 0 521600 -515.23574 -515.23574 -0.45818551 0.71235797 -0.87549853 -1.211416 -515.23574 0 521700 -515.23574 -515.23574 -0.21447896 -0.22680394 -0.33233825 -0.084294686 -515.23574 0 521800 -515.23574 -515.23574 -0.037470101 -0.02576899 -0.00020328406 -0.08643803 -515.23574 0 521900 -515.23574 -515.23574 -0.028077651 -0.050407311 -0.040147964 0.0063223238 -515.23574 0 521977 -515.23574 -515.23574 0.00045487676 0.001563457 0.00033985723 -0.00053868394 -515.23574 0 Loop time of 1.20434 on 1 procs for 687 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 = -515.234715016 -515.235739605 -515.235739605 Force two-norm initial, final = 0.401778 2.71664e-06 Force max component initial, final = 0.311254 1.23568e-06 Final line search alpha, max atom move = 1 1.23568e-06 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0346 | 1.0346 | 1.0346 | 0.0 | 85.90 Neigh | 0.051891 | 0.051891 | 0.051891 | 0.0 | 4.31 Comm | 0.030023 | 0.030023 | 0.030023 | 0.0 | 2.49 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.07 Other | | 0.08686 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27974 ave 27974 max 27974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27974 Ave neighs/atom = 241.155 Neighbor list builds = 80 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 521977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521977 -515.33231 -515.33231 -137.87617 283.11562 -229.34305 -467.40108 -515.33231 0 522000 -515.33338 -515.33338 3.0628119 -132.70465 -31.698269 173.59136 -515.33338 0 522100 -515.33355 -515.33355 1.8276954 1.5023175 1.9186322 2.0621364 -515.33355 0 522200 -515.33356 -515.33356 0.11051726 0.15777173 0.097996242 0.075783822 -515.33356 0 522300 -515.33356 -515.33356 0.00025505722 -0.0026987626 0.0020472921 0.0014166422 -515.33356 0 522400 -515.33356 -515.33356 8.6251893e-06 7.8159583e-05 8.9207009e-05 -0.00014149102 -515.33356 0 522500 -515.33356 -515.33356 -3.9428425e-09 3.7361144e-08 -2.6897157e-08 -2.2292514e-08 -515.33356 0 522600 -515.33356 -515.33356 3.7386742e-08 6.1683097e-08 6.6052231e-08 -1.5575101e-08 -515.33356 0 522607 -515.33356 -515.33356 2.9872592e-08 3.3008143e-08 2.1846149e-08 3.4763483e-08 -515.33356 0 Loop time of 1.04344 on 1 procs for 630 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.332306713 -515.333555953 -515.333555953 Force two-norm initial, final = 0.493492 4.45559e-11 Force max component initial, final = 0.369439 2.74788e-11 Final line search alpha, max atom move = 1 2.74788e-11 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91435 | 0.91435 | 0.91435 | 0.0 | 87.63 Neigh | 0.02781 | 0.02781 | 0.02781 | 0.0 | 2.67 Comm | 0.0254 | 0.0254 | 0.0254 | 0.0 | 2.43 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.07 Other | | 0.07502 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27974 ave 27974 max 27974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27974 Ave neighs/atom = 241.155 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 : 522607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522607 -515.43459 -515.43459 -127.41836 373.7267 -258.13155 -497.85024 -515.43459 0 522700 -515.43584 -515.43584 -26.419625 -90.684716 17.162598 -5.7367576 -515.43584 0 522800 -515.43586 -515.43586 -1.4518078 -2.2794572 0.19774648 -2.2737126 -515.43586 0 522900 -515.43586 -515.43586 -0.012955782 0.081941817 -0.64829811 0.52748895 -515.43586 0 523000 -515.43586 -515.43586 0.0053287381 0.0043954317 0.036136636 -0.024545854 -515.43586 0 523100 -515.43586 -515.43586 0.00010475147 4.4643455e-05 0.00036477995 -9.5168991e-05 -515.43586 0 523164 -515.43586 -515.43586 -0.00021611194 0.00010936717 -0.00026925708 -0.00048844592 -515.43586 0 Loop time of 0.9754 on 1 procs for 557 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.434586473 -515.435856968 -515.435856968 Force two-norm initial, final = 0.554443 4.54353e-07 Force max component initial, final = 0.393444 3.8604e-07 Final line search alpha, max atom move = 1 3.8604e-07 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82843 | 0.82843 | 0.82843 | 0.0 | 84.93 Neigh | 0.052068 | 0.052068 | 0.052068 | 0.0 | 5.34 Comm | 0.02528 | 0.02528 | 0.02528 | 0.0 | 2.59 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.07 Other | | 0.06887 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27986 ave 27986 max 27986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27986 Ave neighs/atom = 241.259 Neighbor list builds = 76 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 523164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523164 -515.53208 -515.53208 -103.78999 441.19005 -274.05996 -478.50007 -515.53208 0 523200 -515.53308 -515.53308 6.1502073 15.738329 -11.294974 14.007266 -515.53308 0 523300 -515.53315 -515.53315 2.2620743 -1.631968 -4.3297421 12.747933 -515.53315 0 523400 -515.53315 -515.53315 -0.3298704 0.3397339 -0.42822189 -0.90112322 -515.53315 0 523500 -515.53315 -515.53315 0.00048325835 0.0014384095 -0.0025224115 0.0025337771 -515.53315 0 523528 -515.53315 -515.53315 -0.0002822197 -0.0020778721 0.0013655067 -0.00013429375 -515.53315 0 Loop time of 0.616468 on 1 procs for 364 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.532077625 -515.533153659 -515.533153659 Force two-norm initial, final = 0.575099 3.49121e-06 Force max component initial, final = 0.378096 1.64131e-06 Final line search alpha, max atom move = 1 1.64131e-06 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.522 | 0.522 | 0.522 | 0.0 | 84.68 Neigh | 0.03552 | 0.03552 | 0.03552 | 0.0 | 5.76 Comm | 0.015884 | 0.015884 | 0.015884 | 0.0 | 2.58 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.07 Other | | 0.04254 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27994 ave 27994 max 27994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27994 Ave neighs/atom = 241.328 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 : 523528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523528 -515.61443 -515.61443 -70.621053 471.03173 -274.26685 -408.62804 -515.61443 0 523600 -515.61513 -515.61513 10.284911 12.058735 -12.632993 31.428992 -515.61513 0 523700 -515.61516 -515.61516 -1.8287373 2.8955507 -4.1260906 -4.255672 -515.61516 0 523800 -515.61516 -515.61516 -0.59326423 -0.60711827 -0.42596597 -0.74670844 -515.61516 0 523900 -515.61516 -515.61516 0.02410582 0.025651901 0.023601628 0.023063932 -515.61516 0 523956 -515.61516 -515.61516 -8.0561004e-06 -5.3595806e-06 -7.0676978e-06 -1.1741023e-05 -515.61516 0 Loop time of 0.736614 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 = -515.614426678 -515.615156741 -515.615156741 Force two-norm initial, final = 0.549511 1.35689e-08 Force max component initial, final = 0.37215 9.27717e-09 Final line search alpha, max atom move = 1 9.27717e-09 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62969 | 0.62969 | 0.62969 | 0.0 | 85.48 Neigh | 0.03557 | 0.03557 | 0.03557 | 0.0 | 4.83 Comm | 0.01857 | 0.01857 | 0.01857 | 0.0 | 2.52 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.01 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.07 Other | | 0.05215 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27973 ave 27973 max 27973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27973 Ave neighs/atom = 241.147 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 : 523956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523956 -515.67149 -515.67149 -32.500289 453.08428 -257.44362 -293.14153 -515.67149 0 524000 -515.67182 -515.67182 -2.7503519 -1.0811207 -12.826118 5.656183 -515.67182 0 524100 -515.67184 -515.67184 0.033424835 -0.097148312 -0.16992453 0.36734735 -515.67184 0 524200 -515.67184 -515.67184 0.17152054 -0.021472798 -0.43248131 0.96851572 -515.67184 0 524300 -515.67184 -515.67184 0.21551817 -0.19417863 0.24915574 0.59157739 -515.67184 0 524400 -515.67184 -515.67184 0.02096731 0.30434419 -0.27683332 0.03539106 -515.67184 0 524486 -515.67184 -515.67184 0.00019500934 0.002395 0.002524684 -0.004334656 -515.67184 0 Loop time of 0.857659 on 1 procs for 530 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.671485359 -515.671839259 -515.671839259 Force two-norm initial, final = 0.477685 4.42108e-06 Force max component initial, final = 0.35794 3.4247e-06 Final line search alpha, max atom move = 1 3.4247e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74982 | 0.74982 | 0.74982 | 0.0 | 87.43 Neigh | 0.025118 | 0.025118 | 0.025118 | 0.0 | 2.93 Comm | 0.020809 | 0.020809 | 0.020809 | 0.0 | 2.43 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.07 Other | | 0.06117 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27981 ave 27981 max 27981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27981 Ave neighs/atom = 241.216 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 : 524486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524486 -515.69453 -515.69453 6.3609058 384.80138 -224.54429 -141.17437 -515.69453 0 524500 -515.6946 -515.6946 0.11135165 3.861172 -22.485644 18.958527 -515.6946 0 524600 -515.69462 -515.69462 1.3235238 4.9122585 0.14275732 -1.0844445 -515.69462 0 524700 -515.69462 -515.69462 0.12179855 0.39066988 -0.089262613 0.06398838 -515.69462 0 524800 -515.69462 -515.69462 0.00033913963 0.00027224973 0.00029227157 0.00045289759 -515.69462 0 524900 -515.69462 -515.69462 -1.6340789e-06 -1.6722011e-06 -1.6430602e-06 -1.5869754e-06 -515.69462 0 524954 -515.69462 -515.69462 1.2797299e-07 3.0794123e-08 1.0933706e-07 2.4378779e-07 -515.69462 0 Loop time of 0.787074 on 1 procs for 468 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.694526053 -515.694617199 -515.694617199 Force two-norm initial, final = 0.370082 2.16281e-10 Force max component initial, final = 0.303981 1.92596e-10 Final line search alpha, max atom move = 1 1.92596e-10 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7007 | 0.7007 | 0.7007 | 0.0 | 89.03 Neigh | 0.0083804 | 0.0083804 | 0.0083804 | 0.0 | 1.06 Comm | 0.018548 | 0.018548 | 0.018548 | 0.0 | 2.36 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.07 Other | | 0.05877 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27961 ave 27961 max 27961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27961 Ave neighs/atom = 241.043 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 : 524954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524954 -515.6774 -515.6774 41.572058 270.52049 -180.85615 35.051839 -515.6774 0 525000 -515.67747 -515.67747 -0.56797935 -0.013533332 0.8106202 -2.5010249 -515.67747 0 525100 -515.67747 -515.67747 0.37026158 0.28887333 0.40911927 0.41279213 -515.67747 0 525200 -515.67747 -515.67747 0.038396253 0.012523123 0.094629402 0.0080362327 -515.67747 0 525300 -515.67747 -515.67747 0.021284223 0.063923364 0.0054365561 -0.0055072513 -515.67747 0 525400 -515.67747 -515.67747 0.00090266983 0.00087175422 0.0008254668 0.0010107885 -515.67747 0 525500 -515.67747 -515.67747 7.2510494e-05 7.8092675e-05 9.0310279e-05 4.9128527e-05 -515.67747 0 525600 -515.67747 -515.67747 -6.5727986e-09 3.1768762e-08 1.0335025e-08 -6.1822182e-08 -515.67747 0 525603 -515.67747 -515.67747 1.8339196e-08 1.5508185e-08 1.8996851e-08 2.0512552e-08 -515.67747 0 Loop time of 1.06744 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 = -515.677398614 -515.677468279 -515.677468279 Force two-norm initial, final = 0.261536 1.35348e-10 Force max component initial, final = 0.213701 2.90603e-11 Final line search alpha, max atom move = 1 2.90603e-11 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95848 | 0.95848 | 0.95848 | 0.0 | 89.79 Neigh | 0.0023301 | 0.0023301 | 0.0023301 | 0.0 | 0.22 Comm | 0.025236 | 0.025236 | 0.025236 | 0.0 | 2.36 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.07 Other | | 0.08045 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27942 ave 27942 max 27942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27942 Ave neighs/atom = 240.879 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 525603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525603 -515.61747 -515.61747 70.95919 123.01877 -133.23964 223.09844 -515.61747 0 525700 -515.61784 -515.61784 0.34354598 -6.3635124 1.2319373 6.162213 -515.61784 0 525800 -515.61784 -515.61784 -2.0774803 -1.810913 -1.8522591 -2.569269 -515.61784 0 525897 -515.61784 -515.61784 -0.075595579 -0.068447008 -0.097536969 -0.060802761 -515.61784 0 Loop time of 0.515526 on 1 procs for 294 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.61746916 -515.617838007 -515.617838007 Force two-norm initial, final = 0.246251 0.000119068 Force max component initial, final = 0.176245 7.7062e-05 Final line search alpha, max atom move = 1 7.7062e-05 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44925 | 0.44925 | 0.44925 | 0.0 | 87.14 Neigh | 0.014788 | 0.014788 | 0.014788 | 0.0 | 2.87 Comm | 0.012669 | 0.012669 | 0.012669 | 0.0 | 2.46 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.08 Other | | 0.03835 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27944 ave 27944 max 27944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27944 Ave neighs/atom = 240.897 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 : 525897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525897 -515.51608 -515.51608 99.276649 -32.845902 -83.931764 414.60761 -515.51608 0 525900 -515.51653 -515.51653 -13.562688 -454.20498 -337.21214 750.72905 -515.51653 0 526000 -515.51709 -515.51709 -4.7696106 -4.3999523 -11.433138 1.5242585 -515.51709 0 526100 -515.51709 -515.51709 -3.0897979 -2.8229968 -2.5524765 -3.8939203 -515.51709 0 526200 -515.51709 -515.51709 -1.585537 -1.6619726 -1.0396348 -2.0550036 -515.51709 0 526300 -515.5171 -515.5171 -0.82066841 -0.58755742 -0.93374385 -0.94070397 -515.5171 0 526400 -515.5171 -515.5171 0.010860235 -0.016523188 0.072662662 -0.023558768 -515.5171 0 526500 -515.5171 -515.5171 0.0026440613 0.0046038947 -0.0095368241 0.012865113 -515.5171 0 526600 -515.5171 -515.5171 7.7624049e-05 8.4665916e-05 4.1460771e-05 0.00010674546 -515.5171 0 526700 -515.5171 -515.5171 -3.0997516e-08 -2.5121366e-08 -3.588633e-08 -3.1984853e-08 -515.5171 0 526774 -515.5171 -515.5171 3.0659895e-09 7.7678789e-09 3.2436638e-09 -1.8135742e-09 -515.5171 0 Loop time of 1.45162 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 = -515.516082839 -515.517096068 -515.517096068 Force two-norm initial, final = 0.367869 8.24639e-12 Force max component initial, final = 0.327555 6.13793e-12 Final line search alpha, max atom move = 1 6.13793e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2889 | 1.2889 | 1.2889 | 0.0 | 88.79 Neigh | 0.019305 | 0.019305 | 0.019305 | 0.0 | 1.33 Comm | 0.034896 | 0.034896 | 0.034896 | 0.0 | 2.40 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.01 Modify | 0.00098872 | 0.00098872 | 0.00098872 | 0.0 | 0.07 Other | | 0.1073 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27936 ave 27936 max 27936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27936 Ave neighs/atom = 240.828 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 : 526774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526774 -515.37853 -515.37853 131.49007 -170.7886 -35.035495 600.29431 -515.37853 0 526800 -515.38033 -515.38033 -35.464284 51.168972 -21.416751 -136.14507 -515.38033 0 526900 -515.38049 -515.38049 -6.2736979 -10.489735 -14.325014 5.9936547 -515.38049 0 527000 -515.3805 -515.3805 0.16914589 0.16419714 -0.16182189 0.50506241 -515.3805 0 527100 -515.3805 -515.3805 0.066773772 -0.31252301 0.1301924 0.38265193 -515.3805 0 527200 -515.3805 -515.3805 -0.00082280541 -0.0011560196 -0.0019244937 0.00061209714 -515.3805 0 527300 -515.3805 -515.3805 -0.00059020409 -0.00067496097 8.8864658e-05 -0.001184516 -515.3805 0 527400 -515.3805 -515.3805 -1.756549e-06 -2.2585635e-06 -1.4849623e-06 -1.5261214e-06 -515.3805 0 527500 -515.3805 -515.3805 -2.9996894e-08 2.0570618e-07 -6.4936231e-08 -2.3076064e-07 -515.3805 0 527502 -515.3805 -515.3805 -1.9629986e-09 -5.2855716e-09 -1.4066759e-08 1.3463335e-08 -515.3805 0 Loop time of 1.25217 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 = -515.378531944 -515.380498414 -515.380498414 Force two-norm initial, final = 0.534354 3.23258e-11 Force max component initial, final = 0.474304 1.11158e-11 Final line search alpha, max atom move = 1 1.11158e-11 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0682 | 1.0682 | 1.0682 | 0.0 | 85.31 Neigh | 0.061914 | 0.061914 | 0.061914 | 0.0 | 4.94 Comm | 0.031629 | 0.031629 | 0.031629 | 0.0 | 2.53 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.07 Other | | 0.08941 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27936 ave 27936 max 27936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27936 Ave neighs/atom = 240.828 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 : 527502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527502 -515.21353 -515.21353 168.71214 -270.0527 9.547246 766.64187 -515.21353 0 527600 -515.21664 -515.21664 1.7016631 1.3600791 6.269135 -2.5242248 -515.21664 0 527700 -515.21665 -515.21665 -2.8759621 -5.0274007 -1.4162301 -2.1842555 -515.21665 0 527800 -515.21665 -515.21665 1.6954203 2.1048533 0.4532498 2.5281579 -515.21665 0 527900 -515.21665 -515.21665 -0.025100659 -0.19201406 -0.053742085 0.17045416 -515.21665 0 528000 -515.21665 -515.21665 0.0041116463 0.00057969656 0.006511531 0.0052437113 -515.21665 0 528034 -515.21665 -515.21665 -0.00037090199 -0.0024640824 0.0028225328 -0.0014711563 -515.21665 0 Loop time of 0.89656 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 = -515.213528691 -515.216648023 -515.216648023 Force two-norm initial, final = 0.688812 3.39434e-06 Force max component initial, final = 0.605832 2.23082e-06 Final line search alpha, max atom move = 1 2.23082e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77776 | 0.77776 | 0.77776 | 0.0 | 86.75 Neigh | 0.031298 | 0.031298 | 0.031298 | 0.0 | 3.49 Comm | 0.022183 | 0.022183 | 0.022183 | 0.0 | 2.47 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.07 Other | | 0.06459 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27936 ave 27936 max 27936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27936 Ave neighs/atom = 240.828 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 : 528034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528034 -515.03225 -515.03225 213.10879 -313.95245 47.445227 905.8336 -515.03225 0 528100 -515.0365 -515.0365 29.19989 12.360419 16.569784 58.669467 -515.0365 0 528200 -515.03658 -515.03658 -0.79413873 -2.5299594 1.0621405 -0.91459728 -515.03658 0 528300 -515.03658 -515.03658 0.60631352 0.48261692 1.2413806 0.094943038 -515.03658 0 528400 -515.03658 -515.03658 1.1063127 2.0732931 0.8319943 0.4136506 -515.03658 0 528500 -515.03658 -515.03658 0.00060809028 0.003412463 -0.0054915222 0.00390333 -515.03658 0 528600 -515.03658 -515.03658 9.6774176e-05 0.00062756561 -0.0012734225 0.00093617945 -515.03658 0 528700 -515.03658 -515.03658 4.3939871e-07 5.8963839e-07 -3.3680585e-06 4.0966162e-06 -515.03658 0 528800 -515.03658 -515.03658 7.4399568e-09 -1.288388e-08 -3.4812637e-08 7.0016387e-08 -515.03658 0 528823 -515.03658 -515.03658 2.2696236e-08 2.2941792e-08 3.2652449e-08 1.2494466e-08 -515.03658 0 Loop time of 1.35833 on 1 procs for 789 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.032248253 -515.036578008 -515.036578008 Force two-norm initial, final = 0.809644 3.71458e-11 Force max component initial, final = 0.715984 2.58143e-11 Final line search alpha, max atom move = 1 2.58143e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1729 | 1.1729 | 1.1729 | 0.0 | 86.35 Neigh | 0.051555 | 0.051555 | 0.051555 | 0.0 | 3.80 Comm | 0.033907 | 0.033907 | 0.033907 | 0.0 | 2.50 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.02 Modify | 0.00091076 | 0.00091076 | 0.00091076 | 0.0 | 0.07 Other | | 0.0988 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27932 ave 27932 max 27932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27932 Ave neighs/atom = 240.793 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 : 528823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528823 -514.96656 -514.96656 143.32109 57.591235 -114.38951 486.76155 -514.96656 0 528900 -514.96745 -514.96745 -8.7884858 -3.7033184 -11.469974 -11.192165 -514.96745 0 529000 -514.96746 -514.96746 -0.68001057 1.8266799 -1.6436364 -2.2230753 -514.96746 0 529100 -514.96746 -514.96746 0.0089086689 -0.045002987 0.048795487 0.022933507 -514.96746 0 529200 -514.96746 -514.96746 0.0062287486 0.010016951 -0.0016773932 0.010346688 -514.96746 0 529300 -514.96746 -514.96746 6.2316539e-07 3.771386e-08 7.8371036e-07 1.048072e-06 -514.96746 0 529344 -514.96746 -514.96746 -1.7522808e-07 -3.2096037e-07 -4.8862957e-07 2.839057e-07 -514.96746 0 Loop time of 0.907594 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 = -514.966564644 -514.967458254 -514.967458254 Force two-norm initial, final = 0.413746 7.37805e-10 Force max component initial, final = 0.384858 3.86416e-10 Final line search alpha, max atom move = 1 3.86416e-10 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77995 | 0.77995 | 0.77995 | 0.0 | 85.94 Neigh | 0.038539 | 0.038539 | 0.038539 | 0.0 | 4.25 Comm | 0.022724 | 0.022724 | 0.022724 | 0.0 | 2.50 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.06 Other | | 0.0657 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27932 ave 27932 max 27932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27932 Ave neighs/atom = 240.793 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 529344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529344 -514.77059 -514.77059 307.47457 -252.1946 80.599514 1094.0188 -514.77059 0 529400 -514.77681 -514.77681 -43.943067 -41.985274 -52.742101 -37.101827 -514.77681 0 529500 -514.77704 -514.77704 -1.5921938 -5.8016492 -5.9936111 7.0186791 -514.77704 0 529600 -514.77705 -514.77705 -1.3787325 -1.6286092 -1.0407235 -1.4668649 -514.77705 0 529700 -514.77705 -514.77705 -0.12153751 -3.8884103 -0.185178 3.7089758 -514.77705 0 529800 -514.77705 -514.77705 0.14830759 0.10896082 0.15001375 0.1859482 -514.77705 0 529900 -514.77705 -514.77705 0.072906002 -0.08620975 0.14890592 0.15602184 -514.77705 0 530000 -514.77705 -514.77705 0.0056868685 -0.0010690253 0.0022995976 0.015830033 -514.77705 0 530100 -514.77705 -514.77705 5.3589569e-05 -0.00024944234 -0.00019469521 0.00060490626 -514.77705 0 530200 -514.77705 -514.77705 1.7442581e-05 1.9443622e-05 2.0346798e-05 1.2537324e-05 -514.77705 0 530300 -514.77705 -514.77705 3.3989785e-08 1.239472e-08 2.1932626e-08 6.7642009e-08 -514.77705 0 530337 -514.77705 -514.77705 -5.6860208e-09 -8.0885779e-09 -2.6045372e-08 1.7075888e-08 -514.77705 0 Loop time of 1.72235 on 1 procs for 993 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.770588883 -514.77704649 -514.77704649 Force two-norm initial, final = 0.947608 2.96409e-11 Force max component initial, final = 0.865135 2.06036e-11 Final line search alpha, max atom move = 1 2.06036e-11 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5021 | 1.5021 | 1.5021 | 0.0 | 87.21 Neigh | 0.050399 | 0.050399 | 0.050399 | 0.0 | 2.93 Comm | 0.042007 | 0.042007 | 0.042007 | 0.0 | 2.44 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.0011604 | 0.0011604 | 0.0011604 | 0.0 | 0.07 Other | | 0.1264 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27908 ave 27908 max 27908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27908 Ave neighs/atom = 240.586 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 530337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530337 -514.59122 -514.59122 363.01008 -167.52939 105.58793 1150.9717 -514.59122 0 530400 -514.59835 -514.59835 67.813603 115.41875 -7.9627693 95.98483 -514.59835 0 530500 -514.59852 -514.59852 -2.8077266 -0.054212106 -0.84825082 -7.5207169 -514.59852 0 530600 -514.59853 -514.59853 1.1432416 5.949158 -9.4963735 6.9769404 -514.59853 0 530700 -514.59853 -514.59853 -0.48411835 -0.29022441 -0.69420313 -0.46792749 -514.59853 0 530800 -514.59853 -514.59853 0.067493615 -0.0097718855 0.09762504 0.11462769 -514.59853 0 530900 -514.59853 -514.59853 -0.00011521517 0.00091344807 -0.0018229436 0.00056385001 -514.59853 0 531000 -514.59853 -514.59853 -2.4643457e-07 -1.6332281e-08 7.6765998e-07 -1.4906314e-06 -514.59853 0 531089 -514.59853 -514.59853 1.6548945e-08 1.8670691e-08 2.1304811e-08 9.6713331e-09 -514.59853 0 Loop time of 1.31705 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 = -514.591224035 -514.598527738 -514.598527738 Force two-norm initial, final = 0.980433 2.81473e-11 Force max component initial, final = 0.910595 1.68634e-11 Final line search alpha, max atom move = 1 1.68634e-11 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1378 | 1.1378 | 1.1378 | 0.0 | 86.39 Neigh | 0.050645 | 0.050645 | 0.050645 | 0.0 | 3.85 Comm | 0.032569 | 0.032569 | 0.032569 | 0.0 | 2.47 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.00093889 | 0.00093889 | 0.00093889 | 0.0 | 0.07 Other | | 0.09493 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27908 ave 27908 max 27908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27908 Ave neighs/atom = 240.586 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 : 531089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531089 -514.43484 -514.43484 397.39727 -59.076237 114.07832 1137.1897 -514.43484 0 531100 -514.43977 -514.43977 95.461825 92.588957 91.790417 102.0061 -514.43977 0 531200 -514.4422 -514.4422 -4.5745218 -17.108949 -19.333987 22.71937 -514.4422 0 531300 -514.44223 -514.44223 0.24205781 0.33088456 -1.6215981 2.016887 -514.44223 0 531400 -514.44223 -514.44223 1.1590053 2.4659347 1.339898 -0.32881692 -514.44223 0 531500 -514.44223 -514.44223 0.28285333 0.61353115 -0.42993248 0.66496132 -514.44223 0 531600 -514.44223 -514.44223 -0.090141125 -0.20675763 0.29960318 -0.36326892 -514.44223 0 531700 -514.44223 -514.44223 -0.036665586 -0.16118863 0.02389499 0.027296887 -514.44223 0 531800 -514.44223 -514.44223 0.080614288 0.086640738 0.08510549 0.070096635 -514.44223 0 531891 -514.44223 -514.44223 8.5081777e-05 -9.2028254e-05 -0.00011090266 0.00045817624 -514.44223 0 Loop time of 1.38088 on 1 procs for 802 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.434835472 -514.442229205 -514.442229205 Force two-norm initial, final = 0.958215 3.90845e-07 Force max component initial, final = 0.900211 3.62711e-07 Final line search alpha, max atom move = 1 3.62711e-07 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1837 | 1.1837 | 1.1837 | 0.0 | 85.72 Neigh | 0.063446 | 0.063446 | 0.063446 | 0.0 | 4.59 Comm | 0.03456 | 0.03456 | 0.03456 | 0.0 | 2.50 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00091434 | 0.00091434 | 0.00091434 | 0.0 | 0.07 Other | | 0.09802 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27893 ave 27893 max 27893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27893 Ave neighs/atom = 240.457 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 : 531891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531891 -514.30819 -514.30819 398.36655 43.026118 104.58618 1047.4873 -514.30819 0 531900 -514.31237 -514.31237 -131.99915 -202.39462 -172.22242 -21.380417 -514.31237 0 532000 -514.31474 -514.31474 -4.7471584 -1.4883308 -11.799384 -0.95375989 -514.31474 0 532100 -514.31475 -514.31475 8.3917575 9.5834495 2.6035726 12.98825 -514.31475 0 532200 -514.31475 -514.31475 -0.39745272 -0.12044007 -0.64005035 -0.43186775 -514.31475 0 532300 -514.31475 -514.31475 0.0025997696 0.0046629908 0.0015129609 0.0016233572 -514.31475 0 532400 -514.31475 -514.31475 0.00026746603 0.00012287538 7.1695417e-05 0.0006078273 -514.31475 0 532500 -514.31475 -514.31475 4.4841729e-08 -3.0597457e-08 2.0369065e-07 -3.856801e-08 -514.31475 0 532553 -514.31475 -514.31475 -1.7193541e-08 -1.914988e-08 -1.4825961e-08 -1.7604783e-08 -514.31475 0 Loop time of 1.17029 on 1 procs for 662 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.308192582 -514.314749212 -514.314749212 Force two-norm initial, final = 0.879744 3.16179e-11 Force max component initial, final = 0.829751 1.51794e-11 Final line search alpha, max atom move = 1 1.51794e-11 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0123 | 1.0123 | 1.0123 | 0.0 | 86.50 Neigh | 0.04252 | 0.04252 | 0.04252 | 0.0 | 3.63 Comm | 0.029056 | 0.029056 | 0.029056 | 0.0 | 2.48 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 0.07 Other | | 0.08542 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27838 ave 27838 max 27838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27838 Ave neighs/atom = 239.983 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 : 532553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532553 -514.21365 -514.21365 362.64679 117.07893 82.448638 888.4128 -514.21365 0 532600 -514.21813 -514.21813 -18.920825 -12.00189 15.478471 -60.239057 -514.21813 0 532700 -514.21858 -514.21858 0.38434744 -0.83336372 12.618008 -10.631602 -514.21858 0 532800 -514.21858 -514.21858 0.43535703 0.75160971 0.92114249 -0.36668112 -514.21858 0 532900 -514.21858 -514.21858 0.095069482 0.0103176 0.18014513 0.09474572 -514.21858 0 533000 -514.21858 -514.21858 0.0071617854 0.010778558 0.0086295412 0.002077257 -514.21858 0 533100 -514.21858 -514.21858 1.4188649e-05 6.5089548e-05 -2.2063732e-05 -4.5986913e-07 -514.21858 0 533200 -514.21858 -514.21858 2.1292911e-07 1.3597552e-06 -7.4061385e-07 1.964602e-08 -514.21858 0 533287 -514.21858 -514.21858 -2.8195351e-07 -4.1485599e-07 -7.7441117e-08 -3.5356341e-07 -514.21858 0 Loop time of 1.29813 on 1 procs for 734 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.213653701 -514.21858496 -514.21858496 Force two-norm initial, final = 0.749257 4.39705e-10 Force max component initial, final = 0.704229 3.2904e-10 Final line search alpha, max atom move = 1 3.2904e-10 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1113 | 1.1113 | 1.1113 | 0.0 | 85.61 Neigh | 0.060697 | 0.060697 | 0.060697 | 0.0 | 4.68 Comm | 0.032588 | 0.032588 | 0.032588 | 0.0 | 2.51 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.02 Modify | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.06 Other | | 0.09255 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27808 ave 27808 max 27808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27808 Ave neighs/atom = 239.724 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 : 533287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533287 -514.1501 -514.1501 291.77885 146.17027 55.584915 673.58136 -514.1501 0 533300 -514.15205 -514.15205 66.675416 -37.211303 -139.84103 377.07858 -514.15205 0 533400 -514.15304 -514.15304 -0.83086129 0.48607934 -1.1077475 -1.8709157 -514.15304 0 533500 -514.15305 -514.15305 0.12540501 0.26995 0.26322887 -0.15696384 -514.15305 0 533600 -514.15305 -514.15305 0.52891464 1.345021 0.72918661 -0.48746367 -514.15305 0 533700 -514.15305 -514.15305 1.2189096 0.68854208 1.6352459 1.3329408 -514.15305 0 533800 -514.15305 -514.15305 0.0022241032 0.0028199606 0.0026535385 0.0011988103 -514.15305 0 533900 -514.15305 -514.15305 0.0001465284 0.00017577472 0.00014928882 0.00011452166 -514.15305 0 533923 -514.15305 -514.15305 -0.00012638289 0.00022621835 -0.00040243236 -0.00020293465 -514.15305 0 Loop time of 1.11737 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 = -514.150102388 -514.153051614 -514.153051614 Force two-norm initial, final = 0.574074 4.01669e-07 Force max component initial, final = 0.534282 3.19377e-07 Final line search alpha, max atom move = 1 3.19377e-07 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96547 | 0.96547 | 0.96547 | 0.0 | 86.41 Neigh | 0.043377 | 0.043377 | 0.043377 | 0.0 | 3.88 Comm | 0.027546 | 0.027546 | 0.027546 | 0.0 | 2.47 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.07 Other | | 0.08001 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27778 ave 27778 max 27778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27778 Ave neighs/atom = 239.466 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 : 533923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533923 -514.11484 -514.11484 190.43141 123.16653 28.571316 419.55638 -514.11484 0 534000 -514.11598 -514.11598 2.6014075 7.3273564 0.7086849 -0.23181866 -514.11598 0 534100 -514.11602 -514.11602 5.2649222 -0.74543991 8.8690914 7.6711152 -514.11602 0 534200 -514.11603 -514.11603 0.52066855 0.73436937 0.3341521 0.49348417 -514.11603 0 534300 -514.11603 -514.11603 -0.20909945 -0.19755482 -0.23477947 -0.19496407 -514.11603 0 534400 -514.11603 -514.11603 0.017088767 0.0059629557 0.02914064 0.016162705 -514.11603 0 534467 -514.11603 -514.11603 -0.00035019371 -0.0020565661 0.0012431058 -0.00023712078 -514.11603 0 Loop time of 0.993264 on 1 procs for 544 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.114843697 -514.11602572 -514.11602572 Force two-norm initial, final = 0.362775 6.28837e-06 Force max component initial, final = 0.332967 1.63258e-06 Final line search alpha, max atom move = 1 1.63258e-06 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84663 | 0.84663 | 0.84663 | 0.0 | 85.24 Neigh | 0.049332 | 0.049332 | 0.049332 | 0.0 | 4.97 Comm | 0.024984 | 0.024984 | 0.024984 | 0.0 | 2.52 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.08 Other | | 0.07143 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27733 ave 27733 max 27733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27733 Ave neighs/atom = 239.078 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 : 534467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534467 -514.10528 -514.10528 65.602788 52.852486 1.0565373 142.89934 -514.10528 0 534500 -514.10541 -514.10541 0.9813124 -0.35170969 3.5950914 -0.29944454 -514.10541 0 534600 -514.10543 -514.10543 1.4274533 2.2795624 -1.7619232 3.7647208 -514.10543 0 534700 -514.10544 -514.10544 2.1548207 1.7231955 1.4550615 3.2862051 -514.10544 0 534800 -514.10544 -514.10544 0.64436495 1.2116826 0.44118788 0.28022436 -514.10544 0 534900 -514.10544 -514.10544 0.071193374 0.4166446 0.18850052 -0.391565 -514.10544 0 535000 -514.10544 -514.10544 -0.024836147 -0.018073225 -0.03085925 -0.025575965 -514.10544 0 535100 -514.10544 -514.10544 0.00030096966 0.0018516408 -0.0037755756 0.0028268438 -514.10544 0 535200 -514.10544 -514.10544 1.1437107e-06 -0.0004577128 0.00044076649 2.0377444e-05 -514.10544 0 535300 -514.10544 -514.10544 9.0499291e-07 8.5331985e-07 8.8261544e-07 9.7904344e-07 -514.10544 0 535312 -514.10544 -514.10544 -9.2018394e-09 -5.3011197e-08 -5.4019385e-08 7.9425065e-08 -514.10544 0 Loop time of 1.45873 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 = -514.105276046 -514.105436375 -514.105436375 Force two-norm initial, final = 0.126384 9.12656e-11 Force max component initial, final = 0.113447 6.30561e-11 Final line search alpha, max atom move = 1 6.30561e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2888 | 1.2888 | 1.2888 | 0.0 | 88.35 Neigh | 0.025199 | 0.025199 | 0.025199 | 0.0 | 1.73 Comm | 0.034915 | 0.034915 | 0.034915 | 0.0 | 2.39 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.02 Modify | 0.0010054 | 0.0010054 | 0.0010054 | 0.0 | 0.07 Other | | 0.1085 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27731 ave 27731 max 27731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27731 Ave neighs/atom = 239.06 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 : 535312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535312 -514.12022 -514.12022 -67.333516 -37.318096 -26.739344 -137.94311 -514.12022 0 535400 -514.12041 -514.12041 2.0757214 6.5909551 8.0794008 -8.4431917 -514.12041 0 535500 -514.12041 -514.12041 0.64744839 1.7631029 0.18162842 -0.0023861083 -514.12041 0 535600 -514.12042 -514.12042 -0.038409548 -0.34968835 0.25114868 -0.016688974 -514.12042 0 535700 -514.12042 -514.12042 0.00010631946 -0.0039231865 0.00072076525 0.0035213796 -514.12042 0 535800 -514.12042 -514.12042 -2.0079261e-06 -1.1617848e-05 2.5245794e-05 -1.9651724e-05 -514.12042 0 535831 -514.12042 -514.12042 1.929903e-06 4.1707262e-06 -3.4183672e-07 1.9608195e-06 -514.12042 0 Loop time of 0.879357 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 = -514.120218156 -514.120415497 -514.120415497 Force two-norm initial, final = 0.123569 3.7495e-09 Force max component initial, final = 0.109525 3.31114e-09 Final line search alpha, max atom move = 1 3.31114e-09 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76464 | 0.76464 | 0.76464 | 0.0 | 86.95 Neigh | 0.030102 | 0.030102 | 0.030102 | 0.0 | 3.42 Comm | 0.021449 | 0.021449 | 0.021449 | 0.0 | 2.44 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.06 Other | | 0.06254 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27721 ave 27721 max 27721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27721 Ave neighs/atom = 238.974 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 : 535831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535831 -514.16045 -514.16045 -191.13922 -114.02538 -53.087269 -406.30501 -514.16045 0 535900 -514.16166 -514.16166 -75.80928 -19.187115 -106.5273 -101.71343 -514.16166 0 536000 -514.16169 -514.16169 -4.4514852 -10.035072 7.0722319 -10.391615 -514.16169 0 536100 -514.1617 -514.1617 -2.8538607 -8.1274087 -2.3369031 1.9027297 -514.1617 0 536200 -514.1617 -514.1617 0.28402818 0.23884166 0.74451949 -0.13127661 -514.1617 0 536300 -514.1617 -514.1617 0.094862142 0.2241404 0.51922746 -0.45878143 -514.1617 0 536400 -514.1617 -514.1617 0.060590108 -0.0080249778 -0.18242218 0.37221748 -514.1617 0 536500 -514.1617 -514.1617 0.01198479 0.096365211 0.0063945873 -0.066805429 -514.1617 0 536600 -514.1617 -514.1617 -0.00023116913 -0.00072137767 0.0014366213 -0.001408751 -514.1617 0 536700 -514.1617 -514.1617 -1.4751492e-05 -1.3122341e-05 -1.6213281e-05 -1.4918853e-05 -514.1617 0 536800 -514.1617 -514.1617 -2.7876172e-08 -5.72152e-08 -4.9050044e-09 -2.1508311e-08 -514.1617 0 536833 -514.1617 -514.1617 5.8391773e-09 3.6073718e-10 7.95339e-09 9.2034047e-09 -514.1617 0 Loop time of 1.75312 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 = -514.160446934 -514.161698067 -514.161698067 Force two-norm initial, final = 0.355 1.51554e-11 Force max component initial, final = 0.322559 7.30596e-12 Final line search alpha, max atom move = 1 7.30596e-12 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5157 | 1.5157 | 1.5157 | 0.0 | 86.46 Neigh | 0.066904 | 0.066904 | 0.066904 | 0.0 | 3.82 Comm | 0.043283 | 0.043283 | 0.043283 | 0.0 | 2.47 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.0011733 | 0.0011733 | 0.0011733 | 0.0 | 0.07 Other | | 0.1258 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27772 ave 27772 max 27772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27772 Ave neighs/atom = 239.414 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 : 536833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536833 -514.22811 -514.22811 -294.09188 -150.43842 -77.90943 -653.92779 -514.22811 0 536900 -514.23085 -514.23085 -51.43892 6.8817663 -82.281422 -78.917104 -514.23085 0 537000 -514.23109 -514.23109 -1.4017444 -9.4137243 1.4537802 3.7547109 -514.23109 0 537100 -514.23111 -514.23111 -5.2259407 -0.96570396 -9.952675 -4.7594431 -514.23111 0 537200 -514.23111 -514.23111 -0.038498657 0.26216199 0.15251688 -0.53017485 -514.23111 0 537300 -514.23111 -514.23111 -0.00020744654 2.9035868e-05 0.00070391527 -0.0013552908 -514.23111 0 537400 -514.23111 -514.23111 -2.7881007e-05 -0.00014730977 0.00034279842 -0.00027913167 -514.23111 0 537459 -514.23111 -514.23111 -7.8625589e-05 -0.00030934161 -0.00017408698 0.00024755182 -514.23111 0 Loop time of 1.17696 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 = -514.228108303 -514.231113774 -514.231113774 Force two-norm initial, final = 0.563227 3.44874e-07 Force max component initial, final = 0.518964 2.45388e-07 Final line search alpha, max atom move = 1 2.45388e-07 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9663 | 0.9663 | 0.9663 | 0.0 | 82.10 Neigh | 0.09744 | 0.09744 | 0.09744 | 0.0 | 8.28 Comm | 0.031118 | 0.031118 | 0.031118 | 0.0 | 2.64 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 0.06 Other | | 0.08127 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27822 ave 27822 max 27822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27822 Ave neighs/atom = 239.845 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 : 537459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537459 -514.32567 -514.32567 -376.82641 -144.33265 -102.51733 -883.62926 -514.32567 0 537500 -514.33009 -514.33009 136.13686 202.89285 -18.915422 224.43316 -514.33009 0 537600 -514.33073 -514.33073 2.3548858 -15.130985 7.2546561 14.940987 -514.33073 0 537700 -514.33076 -514.33076 0.48970066 1.9421865 0.98040945 -1.453494 -514.33076 0 537800 -514.33076 -514.33076 0.16390816 0.34095267 0.53552807 -0.38475626 -514.33076 0 537900 -514.33076 -514.33076 -0.0008722212 -0.0056494133 0.0049579405 -0.0019251908 -514.33076 0 538000 -514.33076 -514.33076 -3.1304551e-06 1.658963e-05 -1.6200892e-05 -9.7801034e-06 -514.33076 0 538100 -514.33076 -514.33076 9.4618226e-09 -4.0899968e-07 -7.6190733e-07 1.1992925e-06 -514.33076 0 538173 -514.33076 -514.33076 -8.8199012e-08 -3.0976231e-07 -2.6644772e-07 3.11613e-07 -514.33076 0 Loop time of 1.31775 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 = -514.325671332 -514.330758043 -514.330758043 Force two-norm initial, final = 0.751053 4.08629e-10 Force max component initial, final = 0.700897 2.4715e-10 Final line search alpha, max atom move = 1 2.4715e-10 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1014 | 1.1014 | 1.1014 | 0.0 | 83.58 Neigh | 0.089993 | 0.089993 | 0.089993 | 0.0 | 6.83 Comm | 0.033816 | 0.033816 | 0.033816 | 0.0 | 2.57 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.06 Other | | 0.09156 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27864 ave 27864 max 27864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27864 Ave neighs/atom = 240.207 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 : 538173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538173 -514.45478 -514.45478 -437.73645 -103.54335 -123.63538 -1086.0306 -514.45478 0 538200 -514.46049 -514.46049 -76.712155 -113.60644 9.3902356 -125.92026 -514.46049 0 538300 -514.4617 -514.4617 -24.297252 -27.028015 -75.315971 29.45223 -514.4617 0 538400 -514.4618 -514.4618 7.211691 11.951912 15.706638 -6.0234774 -514.4618 0 538500 -514.4618 -514.4618 0.58883126 2.1487284 -4.7830493 4.4008147 -514.4618 0 538600 -514.46181 -514.46181 -0.088258306 -0.11224309 -0.2411879 0.088656077 -514.46181 0 538700 -514.46181 -514.46181 -0.00052165025 0.00054610065 -0.0034649986 0.0013539472 -514.46181 0 538800 -514.46181 -514.46181 -0.00064497105 -0.0029480446 0.0015820901 -0.00056895857 -514.46181 0 538900 -514.46181 -514.46181 -3.9558935e-06 -3.0581642e-05 -1.5618821e-05 3.4332782e-05 -514.46181 0 538948 -514.46181 -514.46181 -3.3699601e-09 2.047718e-08 -5.32819e-08 2.2694839e-08 -514.46181 0 Loop time of 1.41822 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 = -514.454780884 -514.461805959 -514.461805959 Force two-norm initial, final = 0.914276 7.19371e-11 Force max component initial, final = 0.860894 4.2209e-11 Final line search alpha, max atom move = 1 4.2209e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1919 | 1.1919 | 1.1919 | 0.0 | 84.04 Neigh | 0.089964 | 0.089964 | 0.089964 | 0.0 | 6.34 Comm | 0.036302 | 0.036302 | 0.036302 | 0.0 | 2.56 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.00090957 | 0.00090957 | 0.00090957 | 0.0 | 0.06 Other | | 0.09899 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27902 ave 27902 max 27902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27902 Ave neighs/atom = 240.534 Neighbor list builds = 132 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 : 538948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538948 -514.61436 -514.61436 -466.06139 -28.923831 -133.77541 -1235.4849 -514.61436 0 539000 -514.62223 -514.62223 -11.515434 11.956036 -30.337473 -16.164866 -514.62223 0 539100 -514.62257 -514.62257 10.758476 -25.218178 22.19524 35.298365 -514.62257 0 539200 -514.62262 -514.62262 1.8948705 -3.8227322 -1.0864955 10.593839 -514.62262 0 539300 -514.62262 -514.62262 -0.14478907 -0.14233803 -0.24305268 -0.048976497 -514.62262 0 539400 -514.62262 -514.62262 0.01394468 0.11356878 -0.1296465 0.057911761 -514.62262 0 539442 -514.62262 -514.62262 0.10919691 0.17817392 0.053632491 0.095784312 -514.62262 0 Loop time of 0.974846 on 1 procs for 494 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.614361976 -514.622620439 -514.622620439 Force two-norm initial, final = 1.03431 0.000197144 Force max component initial, final = 0.978682 0.000141037 Final line search alpha, max atom move = 1 0.000141037 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77467 | 0.77467 | 0.77467 | 0.0 | 79.47 Neigh | 0.1074 | 0.1074 | 0.1074 | 0.0 | 11.02 Comm | 0.026943 | 0.026943 | 0.026943 | 0.0 | 2.76 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.07 Other | | 0.06508 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27918 ave 27918 max 27918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27918 Ave neighs/atom = 240.672 Neighbor list builds = 150 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 : 539442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539442 -514.79898 -514.79898 -455.53189 69.696765 -126.65119 -1309.6412 -514.79898 0 539500 -514.80693 -514.80693 -57.285137 -12.700719 -60.381304 -98.773388 -514.80693 0 539600 -514.8074 -514.8074 -4.6918468 -15.25592 -3.0974553 4.2778352 -514.8074 0 539700 -514.80742 -514.80742 -5.4224686 3.7570964 -14.381349 -5.6431536 -514.80742 0 539800 -514.80742 -514.80742 0.027054902 1.2654287 0.17658906 -1.3608531 -514.80742 0 539900 -514.80742 -514.80742 0.023983953 0.026385072 0.022547683 0.023019102 -514.80742 0 540000 -514.80742 -514.80742 0.017100615 0.023847863 0.011408696 0.016045286 -514.80742 0 540100 -514.80742 -514.80742 8.662295e-06 1.5703953e-05 2.4601921e-05 -1.4318989e-05 -514.80742 0 540114 -514.80742 -514.80742 1.8879178e-06 2.5446924e-05 3.2485748e-06 -2.3031745e-05 -514.80742 0 Loop time of 1.23044 on 1 procs for 672 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.798979413 -514.807422779 -514.807422779 Force two-norm initial, final = 1.09567 3.07889e-08 Force max component initial, final = 1.03671 2.0129e-08 Final line search alpha, max atom move = 1 2.0129e-08 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0216 | 1.0216 | 1.0216 | 0.0 | 83.02 Neigh | 0.091813 | 0.091813 | 0.091813 | 0.0 | 7.46 Comm | 0.031862 | 0.031862 | 0.031862 | 0.0 | 2.59 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.06 Other | | 0.08423 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27918 ave 27918 max 27918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27918 Ave neighs/atom = 240.672 Neighbor list builds = 129 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 : 540114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540114 -514.99864 -514.99864 -413.19562 163.35655 -102.22708 -1300.7163 -514.99864 0 540200 -515.00626 -515.00626 52.777528 101.37515 55.625224 1.3322067 -515.00626 0 540300 -515.0063 -515.0063 4.7557193 9.0328951 9.2070791 -3.9728162 -515.0063 0 540400 -515.0063 -515.0063 1.6961731 -0.53761385 -2.4092202 8.0353533 -515.0063 0 540500 -515.0063 -515.0063 0.23212829 0.18903914 0.27257219 0.23477353 -515.0063 0 540600 -515.0063 -515.0063 -0.038582359 0.0060045328 0.025930029 -0.14768164 -515.0063 0 540700 -515.0063 -515.0063 -0.0097104653 -0.011905857 -0.04824932 0.031023782 -515.0063 0 540706 -515.0063 -515.0063 -0.0080105791 -0.026987085 -0.026372331 0.029327678 -515.0063 0 Loop time of 1.09594 on 1 procs for 592 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 = -514.998643195 -515.00630243 -515.00630243 Force two-norm initial, final = 1.09293 6.72058e-05 Force max component initial, final = 1.029 2.32033e-05 Final line search alpha, max atom move = 1 2.32033e-05 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93874 | 0.93874 | 0.93874 | 0.0 | 85.66 Neigh | 0.051315 | 0.051315 | 0.051315 | 0.0 | 4.68 Comm | 0.02701 | 0.02701 | 0.02701 | 0.0 | 2.46 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.06 Other | | 0.07802 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27934 ave 27934 max 27934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27934 Ave neighs/atom = 240.81 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 : 540706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540706 -515.20037 -515.20037 -356.58319 216.54225 -67.248664 -1219.0432 -515.20037 0 540800 -515.20656 -515.20656 91.556584 71.760446 137.93341 64.975893 -515.20656 0 540900 -515.20664 -515.20664 -1.893238 0.76986177 -4.2408747 -2.2087011 -515.20664 0 541000 -515.20664 -515.20664 -0.9246459 -0.3505214 -2.0668752 -0.35654107 -515.20664 0 541100 -515.20664 -515.20664 0.13693889 1.6167286 -0.43238311 -0.77352882 -515.20664 0 541200 -515.20664 -515.20664 -0.019506523 -0.036399743 0.1372683 -0.15938813 -515.20664 0 541222 -515.20664 -515.20664 -0.00082648961 0.012708092 -0.0087471081 -0.0064404526 -515.20664 0 Loop time of 0.942133 on 1 procs for 516 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.200372692 -515.206644444 -515.206644444 Force two-norm initial, final = 1.03042 1.3981e-05 Force max component initial, final = 0.963898 1.00422e-05 Final line search alpha, max atom move = 1 1.00422e-05 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79191 | 0.79191 | 0.79191 | 0.0 | 84.06 Neigh | 0.060679 | 0.060679 | 0.060679 | 0.0 | 6.44 Comm | 0.023684 | 0.023684 | 0.023684 | 0.0 | 2.51 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.06 Other | | 0.06513 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27932 ave 27932 max 27932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27932 Ave neighs/atom = 240.793 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 : 541222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541222 -515.39038 -515.39038 -297.95211 213.27063 -23.71982 -1083.4072 -515.39038 0 541300 -515.39492 -515.39492 8.7208547 -0.017774103 10.878112 15.302226 -515.39492 0 541400 -515.39504 -515.39504 21.112045 34.983742 22.32055 6.0318417 -515.39504 0 541500 -515.39504 -515.39504 -0.84420494 0.28799951 -1.8597387 -0.96087566 -515.39504 0 541600 -515.39504 -515.39504 -0.0040187296 0.47221585 0.12954975 -0.61382179 -515.39504 0 541700 -515.39504 -515.39504 -0.0015307867 0.0051779274 -0.040842299 0.031072012 -515.39504 0 541771 -515.39504 -515.39504 0.0044684028 0.0014509009 0.0076709199 0.0042833874 -515.39504 0 Loop time of 1.0158 on 1 procs for 549 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.390383474 -515.395042566 -515.395042566 Force two-norm initial, final = 0.917824 7.63012e-06 Force max component initial, final = 0.856309 6.06148e-06 Final line search alpha, max atom move = 1 6.06148e-06 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84721 | 0.84721 | 0.84721 | 0.0 | 83.40 Neigh | 0.071652 | 0.071652 | 0.071652 | 0.0 | 7.05 Comm | 0.026165 | 0.026165 | 0.026165 | 0.0 | 2.58 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.06 Other | | 0.06999 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27920 ave 27920 max 27920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27920 Ave neighs/atom = 240.69 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 : 541771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541771 -515.55588 -515.55588 -242.14952 152.31515 28.118335 -906.88203 -515.55588 0 541800 -515.55854 -515.55854 -128.74479 -118.27222 -65.218892 -202.74326 -515.55854 0 541900 -515.55893 -515.55893 -8.4376437 10.918317 -57.635762 21.404513 -515.55893 0 542000 -515.55897 -515.55897 6.1905634 3.0429905 4.6725439 10.856156 -515.55897 0 542100 -515.55897 -515.55897 -0.39155182 2.2974846 -3.7827517 0.31061168 -515.55897 0 542200 -515.55897 -515.55897 0.3365325 0.19354405 1.5333767 -0.71732328 -515.55897 0 542300 -515.55897 -515.55897 -0.035657401 -0.25742278 -0.2065783 0.35702888 -515.55897 0 542400 -515.55897 -515.55897 -0.054721546 -0.13375443 -0.16467382 0.13426361 -515.55897 0 542500 -515.55897 -515.55897 -0.010949517 -0.021836967 -0.020761695 0.0097501106 -515.55897 0 542600 -515.55897 -515.55897 -0.00055272098 -0.0013782235 -0.0023092367 0.0020292973 -515.55897 0 542700 -515.55897 -515.55897 -1.3418343e-06 -1.151156e-06 -1.5878779e-06 -1.2864691e-06 -515.55897 0 542729 -515.55897 -515.55897 -5.9010058e-08 -6.4181767e-07 6.3166049e-07 -1.66873e-07 -515.55897 0 Loop time of 1.73084 on 1 procs for 958 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.555882526 -515.558970031 -515.558970031 Force two-norm initial, final = 0.764803 7.40163e-10 Force max component initial, final = 0.716572 5.0694e-10 Final line search alpha, max atom move = 1 5.0694e-10 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4683 | 1.4683 | 1.4683 | 0.0 | 84.83 Neigh | 0.097423 | 0.097423 | 0.097423 | 0.0 | 5.63 Comm | 0.043229 | 0.043229 | 0.043229 | 0.0 | 2.50 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.01 Modify | 0.0011339 | 0.0011339 | 0.0011339 | 0.0 | 0.07 Other | | 0.1205 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27937 ave 27937 max 27937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27937 Ave neighs/atom = 240.836 Neighbor list builds = 134 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 542729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542729 -515.68641 -515.68641 -190.54926 42.902412 86.936172 -701.48637 -515.68641 0 542800 -515.68814 -515.68814 16.28467 18.756438 22.869885 7.227687 -515.68814 0 542900 -515.68816 -515.68816 1.8203712 -0.28835656 6.0658649 -0.31639472 -515.68816 0 543000 -515.68816 -515.68816 -0.016552536 -0.01138798 -0.022285192 -0.015984438 -515.68816 0 543024 -515.68816 -515.68816 -0.0083744068 -0.0048652892 -0.011828146 -0.0084297853 -515.68816 0 Loop time of 0.565871 on 1 procs for 295 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.686408657 -515.688162427 -515.688162427 Force two-norm initial, final = 0.588612 1.97778e-05 Force max component initial, final = 0.554159 9.34232e-06 Final line search alpha, max atom move = 1 9.34232e-06 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47346 | 0.47346 | 0.47346 | 0.0 | 83.67 Neigh | 0.037429 | 0.037429 | 0.037429 | 0.0 | 6.61 Comm | 0.014467 | 0.014467 | 0.014467 | 0.0 | 2.56 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.06 Other | | 0.04009 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 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 : 543024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543024 -515.77491 -515.77491 -142.91193 -97.420999 149.97393 -481.28873 -515.77491 0 543100 -515.77569 -515.77569 -2.3849709 -6.7749738 -0.7398187 0.35987989 -515.77569 0 543200 -515.7757 -515.7757 -2.9019709 -0.51830864 -4.1578404 -4.0297635 -515.7757 0 543300 -515.7757 -515.7757 1.2525047 0.52777941 0.30568563 2.9240489 -515.7757 0 543400 -515.7757 -515.7757 -0.012342729 -0.037608762 -0.073989114 0.074569689 -515.7757 0 543500 -515.7757 -515.7757 -0.0013754242 0.012934746 0.0019347333 -0.018995752 -515.7757 0 543545 -515.7757 -515.7757 0.011162273 0.0070606251 0.058420883 -0.031994689 -515.7757 0 Loop time of 0.918246 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 = -515.774911407 -515.775698102 -515.775698102 Force two-norm initial, final = 0.423998 5.4882e-05 Force max component initial, final = 0.38015 4.61362e-05 Final line search alpha, max atom move = 1 4.61362e-05 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79545 | 0.79545 | 0.79545 | 0.0 | 86.63 Neigh | 0.035298 | 0.035298 | 0.035298 | 0.0 | 3.84 Comm | 0.022157 | 0.022157 | 0.022157 | 0.0 | 2.41 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.06 Other | | 0.06464 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27966 ave 27966 max 27966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27966 Ave neighs/atom = 241.086 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 : 543545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543545 -515.81841 -515.81841 -97.059237 -245.06711 213.98263 -260.09324 -515.81841 0 543600 -515.81863 -515.81863 -6.2013838 -13.034049 -8.055213 2.4851105 -515.81863 0 543700 -515.81864 -515.81864 0.84651122 0.6183041 1.7068437 0.21438589 -515.81864 0 543800 -515.81864 -515.81864 1.0985041 1.5175902 -0.13616193 1.914084 -515.81864 0 543900 -515.81864 -515.81864 0.48427061 0.52114871 0.41889029 0.51277283 -515.81864 0 544000 -515.81865 -515.81865 0.0029891157 -0.0018802232 -0.00085736084 0.011704931 -515.81865 0 544100 -515.81865 -515.81865 0.0012134877 0.0016098401 0.0014405245 0.00059009832 -515.81865 0 544200 -515.81865 -515.81865 5.970146e-07 -2.4458514e-06 3.8749236e-06 3.6197164e-07 -515.81865 0 544298 -515.81865 -515.81865 9.052393e-08 8.8433633e-08 8.1960377e-08 1.0117778e-07 -515.81865 0 Loop time of 1.3224 on 1 procs for 753 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.818413807 -515.818645013 -515.818645013 Force two-norm initial, final = 0.335121 1.98613e-10 Force max component initial, final = 0.205416 7.99099e-11 Final line search alpha, max atom move = 1 7.99099e-11 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.165 | 1.165 | 1.165 | 0.0 | 88.10 Neigh | 0.028271 | 0.028271 | 0.028271 | 0.0 | 2.14 Comm | 0.031215 | 0.031215 | 0.031215 | 0.0 | 2.36 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.00087094 | 0.00087094 | 0.00087094 | 0.0 | 0.07 Other | | 0.09684 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27958 ave 27958 max 27958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27958 Ave neighs/atom = 241.017 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 : 544298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544298 -515.81812 -515.81812 -52.669574 -378.35922 271.55369 -51.203192 -515.81812 0 544300 -515.81817 -515.81817 -5.4985618 -6.0508091 -5.8155886 -4.6292876 -515.81817 0 544400 -515.81818 -515.81818 -2.0558871 -2.3920116 -0.30257892 -3.4730709 -515.81818 0 544500 -515.81818 -515.81818 -0.26056961 -0.027766579 -0.81283819 0.058895949 -515.81818 0 544600 -515.81818 -515.81818 -0.31150493 -0.50705598 -0.68952391 0.26206509 -515.81818 0 544700 -515.81818 -515.81818 0.1622841 0.38732902 0.0076336823 0.091889612 -515.81818 0 544792 -515.81818 -515.81818 0.055567653 0.075024089 0.038476178 0.053202692 -515.81818 0 Loop time of 0.841377 on 1 procs for 494 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.81812412 -515.818179659 -515.818179659 Force two-norm initial, final = 0.370361 7.8887e-05 Force max component initial, final = 0.2988 5.92569e-05 Final line search alpha, max atom move = 1 5.92569e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75902 | 0.75902 | 0.75902 | 0.0 | 90.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019102 | 0.019102 | 0.019102 | 0.0 | 2.27 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.07 Other | | 0.06254 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27933 ave 27933 max 27933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27933 Ave neighs/atom = 240.802 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 : 544792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544792 -515.77898 -515.77898 -10.459174 -480.22238 314.66238 134.18248 -515.77898 0 544800 -515.77912 -515.77912 -74.597895 -32.267684 -113.6558 -77.870203 -515.77912 0 544900 -515.77914 -515.77914 4.9518583 6.6738863 7.8463418 0.33534668 -515.77914 0 545000 -515.77914 -515.77914 2.7369214 3.9374214 3.179452 1.0938907 -515.77914 0 545100 -515.77914 -515.77914 0.78512977 0.89181034 0.10641085 1.3571681 -515.77914 0 545200 -515.77914 -515.77914 0.064377615 -0.27932099 0.1647135 0.30774034 -515.77914 0 545215 -515.77914 -515.77914 -0.047628362 0.059499481 -0.22502124 0.022636671 -515.77914 0 Loop time of 0.743742 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 = -515.778975237 -515.779142911 -515.779142911 Force two-norm initial, final = 0.468287 0.000187815 Force max component initial, final = 0.379233 0.00017767 Final line search alpha, max atom move = 1 0.00017767 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.659 | 0.659 | 0.659 | 0.0 | 88.61 Neigh | 0.01229 | 0.01229 | 0.01229 | 0.0 | 1.65 Comm | 0.017461 | 0.017461 | 0.017461 | 0.0 | 2.35 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.07 Other | | 0.05433 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27908 ave 27908 max 27908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27908 Ave neighs/atom = 240.586 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 : 545215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545215 -515.7088 -515.7088 30.780822 -536.46809 339.27165 289.5389 -515.7088 0 545300 -515.70924 -515.70924 0.85605585 0.31266733 1.4785306 0.77696963 -515.70924 0 545400 -515.70924 -515.70924 2.1451942 1.3360325 3.1608647 1.9386855 -515.70924 0 545497 -515.70925 -515.70925 0.045294559 0.1742027 -0.034863739 -0.0034552848 -515.70925 0 Loop time of 0.476373 on 1 procs for 282 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.708800061 -515.70924505 -515.70924505 Force two-norm initial, final = 0.558479 0.000148375 Force max component initial, final = 0.423651 0.000137609 Final line search alpha, max atom move = 1 0.000137609 Iterations, force evaluations = 282 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42026 | 0.42026 | 0.42026 | 0.0 | 88.22 Neigh | 0.010711 | 0.010711 | 0.010711 | 0.0 | 2.25 Comm | 0.011256 | 0.011256 | 0.011256 | 0.0 | 2.36 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.01 Modify | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.07 Other | | 0.03379 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27896 ave 27896 max 27896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27896 Ave neighs/atom = 240.483 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 : 545497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545497 -515.61732 -515.61732 72.828533 -538.86501 344.67685 412.67376 -515.61732 0 545500 -515.61748 -515.61748 -83.489685 -93.404422 -386.37408 229.30945 -515.61748 0 545600 -515.61809 -515.61809 -9.6427151 -26.602165 6.6000085 -8.9259885 -515.61809 0 545700 -515.61809 -515.61809 -0.4087878 -0.53212192 -0.38214123 -0.31210025 -515.61809 0 545756 -515.61809 -515.61809 0.21331092 0.17286067 0.29656089 0.1705112 -515.61809 0 Loop time of 0.483505 on 1 procs for 259 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.617319522 -515.618089266 -515.618089266 Force two-norm initial, final = 0.613586 0.000314749 Force max component initial, final = 0.425558 0.00023418 Final line search alpha, max atom move = 1 0.00023418 Iterations, force evaluations = 259 518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39002 | 0.39002 | 0.39002 | 0.0 | 80.67 Neigh | 0.048297 | 0.048297 | 0.048297 | 0.0 | 9.99 Comm | 0.012827 | 0.012827 | 0.012827 | 0.0 | 2.65 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.06 Other | | 0.03199 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27904 ave 27904 max 27904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27904 Ave neighs/atom = 240.552 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 : 545756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545756 -515.5151 -515.5151 116.73802 -486.22715 330.85319 505.58804 -515.5151 0 545800 -515.51608 -515.51608 17.246763 -0.5194741 13.242643 39.017121 -515.51608 0 545900 -515.51614 -515.51614 -1.9921718 -3.6046528 -2.7164665 0.34460392 -515.51614 0 546000 -515.51614 -515.51614 -1.8370771 -2.6720606 -0.32254562 -2.516625 -515.51614 0 546100 -515.51614 -515.51614 -0.027253004 -0.041028454 0.10983391 -0.15056447 -515.51614 0 546200 -515.51614 -515.51614 -1.7204991e-05 -0.00044408395 0.00056269394 -0.00017022496 -515.51614 0 546300 -515.51614 -515.51614 8.8214125e-07 2.8030473e-06 -1.6044408e-06 1.4478172e-06 -515.51614 0 546400 -515.51614 -515.51614 -4.0429322e-09 4.6245511e-08 -8.2542024e-08 2.4167717e-08 -515.51614 0 546472 -515.51614 -515.51614 -2.8602545e-09 -2.4345046e-09 -1.9330699e-09 -4.213189e-09 -515.51614 0 Loop time of 1.29384 on 1 procs for 716 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.515095341 -515.516144442 -515.516144442 Force two-norm initial, final = 0.628891 5.53363e-12 Force max component initial, final = 0.399304 3.3272e-12 Final line search alpha, max atom move = 1 3.3272e-12 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1321 | 1.1321 | 1.1321 | 0.0 | 87.50 Neigh | 0.034452 | 0.034452 | 0.034452 | 0.0 | 2.66 Comm | 0.031265 | 0.031265 | 0.031265 | 0.0 | 2.42 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.00094151 | 0.00094151 | 0.00094151 | 0.0 | 0.07 Other | | 0.09495 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27916 ave 27916 max 27916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27916 Ave neighs/atom = 240.655 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 : 546472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546472 -515.41253 -515.41253 159.03446 -387.41815 298.94991 565.57161 -515.41253 0 546500 -515.41361 -515.41361 -43.986279 26.103884 38.408421 -196.47114 -515.41361 0 546600 -515.41374 -515.41374 -5.7245539 -6.2287426 4.8105519 -15.755471 -515.41374 0 546700 -515.41374 -515.41374 -0.32599691 -0.90351508 -0.45336409 0.37888844 -515.41374 0 546800 -515.41374 -515.41374 -0.34854665 -0.77626595 -0.91144201 0.64206801 -515.41374 0 546900 -515.41374 -515.41374 -0.0021880024 -0.0073581005 -0.0038968537 0.0046909469 -515.41374 0 547000 -515.41374 -515.41374 -8.318165e-05 -8.8089593e-05 0.00025017892 -0.00041163428 -515.41374 0 547100 -515.41374 -515.41374 -2.6335678e-05 -2.7263842e-05 -2.0999057e-05 -3.0744134e-05 -515.41374 0 547143 -515.41374 -515.41374 1.1668368e-07 1.0203153e-06 -3.8924949e-07 -2.8101475e-07 -515.41374 0 Loop time of 1.16769 on 1 procs for 671 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.412526225 -515.413737999 -515.413737999 Force two-norm initial, final = 0.609438 9.50159e-10 Force max component initial, final = 0.446725 8.06165e-10 Final line search alpha, max atom move = 1 8.06165e-10 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0117 | 1.0117 | 1.0117 | 0.0 | 86.64 Neigh | 0.043757 | 0.043757 | 0.043757 | 0.0 | 3.75 Comm | 0.02849 | 0.02849 | 0.02849 | 0.0 | 2.44 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.02 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.07 Other | | 0.08279 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27937 ave 27937 max 27937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27937 Ave neighs/atom = 240.836 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 : 547143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547143 -515.31882 -515.31882 191.11113 -263.28354 253.10065 583.51628 -515.31882 0 547200 -515.31998 -515.31998 -17.02154 -12.059347 -9.8878646 -29.117408 -515.31998 0 547300 -515.32002 -515.32002 -1.6019076 -3.6395029 -3.7203841 2.5541642 -515.32002 0 547400 -515.32002 -515.32002 -0.52464397 -2.703766 -0.55566667 1.6855007 -515.32002 0 547500 -515.32002 -515.32002 0.024471441 0.28413953 -0.14349323 -0.067231979 -515.32002 0 547600 -515.32002 -515.32002 -0.0017332519 0.00092217939 -0.003753216 -0.0023687191 -515.32002 0 547672 -515.32002 -515.32002 -0.00015790686 -0.00021442896 -0.00010649178 -0.00015279984 -515.32002 0 Loop time of 0.938072 on 1 procs for 529 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.318824405 -515.32002484 -515.32002484 Force two-norm initial, final = 0.562612 2.5963e-07 Force max component initial, final = 0.460963 1.69441e-07 Final line search alpha, max atom move = 1 1.69441e-07 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80623 | 0.80623 | 0.80623 | 0.0 | 85.94 Neigh | 0.041786 | 0.041786 | 0.041786 | 0.0 | 4.45 Comm | 0.023043 | 0.023043 | 0.023043 | 0.0 | 2.46 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.06 Other | | 0.06631 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27941 ave 27941 max 27941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27941 Ave neighs/atom = 240.871 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 : 547672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547672 -515.24122 -515.24122 199.6071 -149.63128 196.71592 551.73668 -515.24122 0 547700 -515.24208 -515.24208 18.077846 18.334611 18.48921 17.409717 -515.24208 0 547800 -515.24222 -515.24222 0.043890709 -5.6751658 21.738065 -15.931227 -515.24222 0 547900 -515.24222 -515.24222 -0.57212418 -0.54079425 -0.58326735 -0.59231094 -515.24222 0 548000 -515.24222 -515.24222 0.10829805 0.12292809 0.09457363 0.10739243 -515.24222 0 548100 -515.24222 -515.24222 -3.1436681e-06 -0.00063742593 0.00049643561 0.00013155931 -515.24222 0 548200 -515.24222 -515.24222 6.7612749e-07 1.5133324e-06 1.3634482e-06 -8.4839816e-07 -515.24222 0 548281 -515.24222 -515.24222 7.6894245e-09 4.499884e-09 3.8965563e-09 1.4671833e-08 -515.24222 0 Loop time of 1.04969 on 1 procs for 609 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.241222852 -515.24221835 -515.24221835 Force two-norm initial, final = 0.493914 1.70494e-11 Force max component initial, final = 0.435932 1.15919e-11 Final line search alpha, max atom move = 1 1.15919e-11 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92153 | 0.92153 | 0.92153 | 0.0 | 87.79 Neigh | 0.026626 | 0.026626 | 0.026626 | 0.0 | 2.54 Comm | 0.024947 | 0.024947 | 0.024947 | 0.0 | 2.38 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.07 Other | | 0.07573 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27943 ave 27943 max 27943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27943 Ave neighs/atom = 240.888 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 : 548281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548281 -515.18473 -515.18473 179.98272 -67.640826 134.0589 473.5301 -515.18473 0 548300 -515.18528 -515.18528 19.786414 28.051603 7.2669695 24.04067 -515.18528 0 548400 -515.18539 -515.18539 2.8418219 6.0922249 -4.1093645 6.5426054 -515.18539 0 548500 -515.18539 -515.18539 -2.8399805 -4.3765903 -1.6711599 -2.4721912 -515.18539 0 548600 -515.18539 -515.18539 0.093796408 -0.15975386 0.18646103 0.25468205 -515.18539 0 548700 -515.18539 -515.18539 -0.13418579 -0.11265846 -0.42179751 0.1318986 -515.18539 0 548800 -515.18539 -515.18539 -0.0036580389 -0.0069022227 -0.0072231784 0.0031512846 -515.18539 0 548900 -515.18539 -515.18539 -0.010315585 -0.022250678 -0.0093529314 0.00065685506 -515.18539 0 548913 -515.18539 -515.18539 0.038994555 0.025259087 0.057069233 0.034655346 -515.18539 0 Loop time of 1.107 on 1 procs for 632 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.184734659 -515.185391408 -515.185391408 Force two-norm initial, final = 0.404043 5.73639e-05 Force max component initial, final = 0.374206 4.51062e-05 Final line search alpha, max atom move = 1 4.51062e-05 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96732 | 0.96732 | 0.96732 | 0.0 | 87.38 Neigh | 0.031396 | 0.031396 | 0.031396 | 0.0 | 2.84 Comm | 0.026799 | 0.026799 | 0.026799 | 0.0 | 2.42 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.02 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.07 Other | | 0.0805 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27931 ave 27931 max 27931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27931 Ave neighs/atom = 240.784 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 : 548913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548913 -515.15216 -515.15216 137.10449 -16.104713 68.99689 358.42129 -515.15216 0 549000 -515.15247 -515.15247 1.9902244 3.06 1.7217829 1.1888903 -515.15247 0 549100 -515.15247 -515.15247 -0.63376986 1.1125777 -1.0708548 -1.9430324 -515.15247 0 549200 -515.15247 -515.15247 -0.20546489 -0.27519627 -0.18255191 -0.15864648 -515.15247 0 549300 -515.15247 -515.15247 -0.00048452826 0.0029104909 0.0024884622 -0.0068525379 -515.15247 0 549400 -515.15247 -515.15247 -5.3786996e-05 0.00010735919 0.00020530289 -0.00047402307 -515.15247 0 549500 -515.15247 -515.15247 -4.3682781e-05 -3.4810498e-05 -2.8089979e-05 -6.8147865e-05 -515.15247 0 549593 -515.15247 -515.15247 -7.4146169e-10 3.9865006e-07 1.0305396e-07 -5.039284e-07 -515.15247 0 Loop time of 1.18517 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 = -515.152164319 -515.152472451 -515.152472451 Force two-norm initial, final = 0.294558 5.16292e-10 Force max component initial, final = 0.283287 3.98284e-10 Final line search alpha, max atom move = 1 3.98284e-10 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0469 | 1.0469 | 1.0469 | 0.0 | 88.33 Neigh | 0.022069 | 0.022069 | 0.022069 | 0.0 | 1.86 Comm | 0.028065 | 0.028065 | 0.028065 | 0.0 | 2.37 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.07 Other | | 0.0872 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27931 ave 27931 max 27931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27931 Ave neighs/atom = 240.784 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 : 549593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549593 -515.14453 -515.14453 73.974849 4.9641707 2.8767335 214.08364 -515.14453 0 549600 -515.14456 -515.14456 -7.3899394 -2.985369 -3.4075319 -15.776917 -515.14456 0 549700 -515.1446 -515.1446 0.071550253 0.32437567 0.17422868 -0.28395359 -515.1446 0 549800 -515.1446 -515.1446 0.70239575 0.34627461 1.2474017 0.51351094 -515.1446 0 549900 -515.1446 -515.1446 0.18230661 0.47449154 -0.448584 0.5210123 -515.1446 0 549983 -515.1446 -515.1446 -0.0004242891 0.0096682765 0.017065302 -0.028006446 -515.1446 0 Loop time of 0.655742 on 1 procs for 390 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.144526944 -515.144602646 -515.144602646 Force two-norm initial, final = 0.170796 3.83774e-05 Force max component initial, final = 0.169226 2.21377e-05 Final line search alpha, max atom move = 1 2.21377e-05 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58226 | 0.58226 | 0.58226 | 0.0 | 88.79 Neigh | 0.0094094 | 0.0094094 | 0.0094094 | 0.0 | 1.43 Comm | 0.015523 | 0.015523 | 0.015523 | 0.0 | 2.37 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00042462 | 0.00042462 | 0.00042462 | 0.0 | 0.06 Other | | 0.04803 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27929 ave 27929 max 27929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27929 Ave neighs/atom = 240.767 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 : 549983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549983 -515.16159 -515.16159 4.9852422 20.919548 -61.131133 55.167311 -515.16159 0 550000 -515.16163 -515.16163 -1.3897363 -3.3279875 -3.2283247 2.3871033 -515.16163 0 550100 -515.16163 -515.16163 0.66628906 1.9980162 2.0276406 -2.0267896 -515.16163 0 550200 -515.16164 -515.16164 0.77340406 1.02561 -0.29649308 1.5910953 -515.16164 0 550300 -515.16164 -515.16164 0.2442304 0.85420765 0.36813671 -0.48965314 -515.16164 0 550400 -515.16164 -515.16164 0.0079676631 -0.044997656 0.083945388 -0.015044742 -515.16164 0 550500 -515.16164 -515.16164 0.0011308508 0.012563379 -0.002617739 -0.0065530875 -515.16164 0 550600 -515.16164 -515.16164 0.00045599312 0.00034542564 0.00047933849 0.00054321523 -515.16164 0 550700 -515.16164 -515.16164 2.2653818e-06 2.6354953e-06 2.6400644e-06 1.5205858e-06 -515.16164 0 550800 -515.16164 -515.16164 3.5203936e-09 1.1344351e-08 9.5478024e-09 -1.0330972e-08 -515.16164 0 550900 -515.16164 -515.16164 1.1846377e-08 4.7969883e-08 -4.8310266e-09 -7.5997266e-09 -515.16164 0 550959 -515.16164 -515.16164 -5.9044147e-10 1.1732449e-08 -1.6149417e-09 -1.1888831e-08 -515.16164 0 Loop time of 1.6429 on 1 procs for 976 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.161585923 -515.161635337 -515.161635337 Force two-norm initial, final = 0.0778933 1.56255e-11 Force max component initial, final = 0.0483252 9.39811e-12 Final line search alpha, max atom move = 1 9.39811e-12 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4769 | 1.4769 | 1.4769 | 0.0 | 89.90 Neigh | 0.0039289 | 0.0039289 | 0.0039289 | 0.0 | 0.24 Comm | 0.037956 | 0.037956 | 0.037956 | 0.0 | 2.31 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.02 Modify | 0.0011909 | 0.0011909 | 0.0011909 | 0.0 | 0.07 Other | | 0.1227 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 550959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550959 -515.20205 -515.20205 -55.043365 55.556961 -121.32764 -99.35942 -515.20205 0 551000 -515.20228 -515.20228 28.570654 34.652572 23.526134 27.533256 -515.20228 0 551100 -515.20228 -515.20228 0.58132688 1.2114559 -2.0287332 2.5612579 -515.20228 0 551200 -515.20228 -515.20228 -0.14665266 -0.19622422 -0.14846179 -0.095271983 -515.20228 0 551300 -515.20228 -515.20228 -4.1237155e-05 -2.499974e-05 -0.00025544252 0.00015673079 -515.20228 0 551400 -515.20228 -515.20228 1.0989895e-08 5.6207426e-08 -1.560288e-08 -7.6348615e-09 -515.20228 0 551500 -515.20228 -515.20228 -3.5914615e-09 3.361501e-09 -4.5535736e-09 -9.582312e-09 -515.20228 0 551506 -515.20228 -515.20228 -4.6881051e-10 1.001526e-08 -6.7332726e-09 -4.6884189e-09 -515.20228 0 Loop time of 0.936808 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 = -515.202053021 -515.202280592 -515.202280592 Force two-norm initial, final = 0.152412 1.24151e-11 Force max component initial, final = 0.095911 7.91657e-12 Final line search alpha, max atom move = 1 7.91657e-12 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83577 | 0.83577 | 0.83577 | 0.0 | 89.21 Neigh | 0.0076907 | 0.0076907 | 0.0076907 | 0.0 | 0.82 Comm | 0.022129 | 0.022129 | 0.022129 | 0.0 | 2.36 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00062633 | 0.00062633 | 0.00062633 | 0.0 | 0.07 Other | | 0.07047 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27943 ave 27943 max 27943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27943 Ave neighs/atom = 240.888 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 : 551506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551506 -515.26329 -515.26329 -98.34745 115.98315 -177.64145 -233.38405 -515.26329 0 551600 -515.2638 -515.2638 -8.0774458 -9.6920038 -9.9852759 -4.5550577 -515.2638 0 551700 -515.26381 -515.26381 -3.1922308 -3.7782813 -2.8111174 -2.9872937 -515.26381 0 551800 -515.26381 -515.26381 -2.4545918 -1.5381392 -2.361843 -3.4637933 -515.26381 0 551900 -515.26381 -515.26381 -0.099889215 0.73610763 -0.022113431 -1.0136618 -515.26381 0 552000 -515.26381 -515.26381 0.026234846 0.10962432 0.33853021 -0.36944999 -515.26381 0 552100 -515.26381 -515.26381 0.0017762365 -0.0082925205 0.0022024535 0.011418776 -515.26381 0 552200 -515.26381 -515.26381 0.006858735 0.023758203 0.039991214 -0.043173212 -515.26381 0 552300 -515.26381 -515.26381 -5.3234659e-07 -2.3274249e-06 -6.7540854e-07 1.4057937e-06 -515.26381 0 552310 -515.26381 -515.26381 1.4430109e-06 -1.6559281e-07 2.6237952e-06 1.8708303e-06 -515.26381 0 Loop time of 1.34325 on 1 procs for 804 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.263288762 -515.263809201 -515.263809201 Force two-norm initial, final = 0.272027 7.56223e-09 Force max component initial, final = 0.184481 2.07388e-09 Final line search alpha, max atom move = 1 2.07388e-09 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1842 | 1.1842 | 1.1842 | 0.0 | 88.16 Neigh | 0.029009 | 0.029009 | 0.029009 | 0.0 | 2.16 Comm | 0.032003 | 0.032003 | 0.032003 | 0.0 | 2.38 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00093913 | 0.00093913 | 0.00093913 | 0.0 | 0.07 Other | | 0.09697 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27972 ave 27972 max 27972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27972 Ave neighs/atom = 241.138 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 552310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552310 -515.34103 -515.34103 -118.53937 208.70172 -228.57097 -335.74885 -515.34103 0 552400 -515.34182 -515.34182 17.973809 12.754195 31.571144 9.5960871 -515.34182 0 552500 -515.34183 -515.34183 -1.0510477 -0.89866968 -6.7572014 4.5027279 -515.34183 0 552600 -515.34183 -515.34183 -0.97636322 1.4597737 -2.9351608 -1.4537026 -515.34183 0 552700 -515.34183 -515.34183 1.2858801 1.847747 1.6308301 0.37906319 -515.34183 0 552800 -515.34183 -515.34183 0.044473289 0.052985656 0.073033675 0.0074005367 -515.34183 0 552900 -515.34183 -515.34183 0.0026687378 0.0009000329 -0.010934496 0.018040677 -515.34183 0 552950 -515.34183 -515.34183 0.0052281323 0.0089487803 0.0061898334 0.00054578311 -515.34183 0 Loop time of 1.08334 on 1 procs for 640 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.341030194 -515.341830554 -515.341830554 Force two-norm initial, final = 0.383661 8.69497e-06 Force max component initial, final = 0.265368 7.07137e-06 Final line search alpha, max atom move = 1 7.07137e-06 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94865 | 0.94865 | 0.94865 | 0.0 | 87.57 Neigh | 0.028848 | 0.028848 | 0.028848 | 0.0 | 2.66 Comm | 0.026307 | 0.026307 | 0.026307 | 0.0 | 2.43 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.06 Other | | 0.0787 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27974 ave 27974 max 27974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27974 Ave neighs/atom = 241.155 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 : 552950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552950 -515.4292 -515.4292 -121.10727 311.15384 -272.22027 -402.25538 -515.4292 0 553000 -515.43014 -515.43014 -8.3536708 -8.3677207 7.3967456 -24.090037 -515.43014 0 553100 -515.43017 -515.43017 5.7560222 5.0563569 4.509031 7.7026788 -515.43017 0 553200 -515.43017 -515.43017 0.55083236 1.5258133 0.62469081 -0.49800709 -515.43017 0 553300 -515.43017 -515.43017 0.504531 0.9172376 0.74292366 -0.14656825 -515.43017 0 553400 -515.43017 -515.43017 -0.0011041015 -0.0013261107 0.00069512008 -0.0026813138 -515.43017 0 553500 -515.43017 -515.43017 2.2552343e-07 -1.3088473e-05 -5.64134e-06 1.9406383e-05 -515.43017 0 553600 -515.43017 -515.43017 1.9451858e-07 1.3152891e-08 4.6526646e-07 1.0513639e-07 -515.43017 0 553700 -515.43017 -515.43017 1.5414337e-08 2.5321989e-09 2.5370489e-08 1.8340322e-08 -515.43017 0 553715 -515.43017 -515.43017 2.8612297e-09 4.3302717e-09 6.1694201e-09 -1.9160026e-09 -515.43017 0 Loop time of 1.32982 on 1 procs for 765 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.429200607 -515.430169266 -515.430169266 Force two-norm initial, final = 0.476683 1.24358e-11 Force max component initial, final = 0.317892 4.87539e-12 Final line search alpha, max atom move = 1 4.87539e-12 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1634 | 1.1634 | 1.1634 | 0.0 | 87.48 Neigh | 0.034673 | 0.034673 | 0.034673 | 0.0 | 2.61 Comm | 0.032361 | 0.032361 | 0.032361 | 0.0 | 2.43 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00087333 | 0.00087333 | 0.00087333 | 0.0 | 0.07 Other | | 0.09837 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27994 ave 27994 max 27994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27994 Ave neighs/atom = 241.328 Neighbor list builds = 47 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 553715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553715 -515.51984 -515.51984 -109.36205 402.24827 -305.19379 -425.14064 -515.51984 0 553800 -515.52079 -515.52079 -0.098766633 -24.982497 8.8031026 15.883094 -515.52079 0 553900 -515.5208 -515.5208 0.42311555 3.4809657 -0.42932002 -1.782299 -515.5208 0 554000 -515.5208 -515.5208 0.062376107 0.16499293 -0.0052363713 0.027371757 -515.5208 0 554100 -515.5208 -515.5208 -6.9532518e-05 0.0028849309 -0.00083479482 -0.0022587336 -515.5208 0 554200 -515.5208 -515.5208 -2.4914106e-07 6.4969929e-07 5.2632648e-06 -6.6603872e-06 -515.5208 0 554300 -515.5208 -515.5208 7.9476654e-10 -6.2951122e-09 3.8058065e-08 -2.9378654e-08 -515.5208 0 554376 -515.5208 -515.5208 1.4050634e-08 -2.3960992e-08 1.8456136e-08 4.7656757e-08 -515.5208 0 Loop time of 1.11241 on 1 procs for 661 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.519841274 -515.52080486 -515.52080486 Force two-norm initial, final = 0.538896 4.51511e-11 Force max component initial, final = 0.335933 3.76594e-11 Final line search alpha, max atom move = 1 3.76594e-11 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96637 | 0.96637 | 0.96637 | 0.0 | 86.87 Neigh | 0.037679 | 0.037679 | 0.037679 | 0.0 | 3.39 Comm | 0.02731 | 0.02731 | 0.02731 | 0.0 | 2.46 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00076365 | 0.00076365 | 0.00076365 | 0.0 | 0.07 Other | | 0.08014 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27986 ave 27986 max 27986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27986 Ave neighs/atom = 241.259 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 : 554376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554376 -515.6035 -515.6035 -84.949639 467.4597 -323.7168 -398.59182 -515.6035 0 554400 -515.60422 -515.60422 -32.211863 -112.11576 40.337102 -24.856932 -515.60422 0 554500 -515.60429 -515.60429 0.42346664 -0.10166472 2.8839944 -1.5119298 -515.60429 0 554600 -515.60429 -515.60429 0.23596052 -0.37373581 0.81513882 0.26647856 -515.60429 0 554700 -515.60429 -515.60429 0.16749547 -0.099046596 0.28053624 0.32099677 -515.60429 0 554800 -515.60429 -515.60429 -8.3382913e-05 0.00049368345 -0.0010070072 0.00026317503 -515.60429 0 554819 -515.60429 -515.60429 0.010926466 0.022851453 -0.0012263768 0.011154322 -515.60429 0 Loop time of 0.776427 on 1 procs for 443 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.603504701 -515.604286103 -515.604286103 Force two-norm initial, final = 0.561217 2.02015e-05 Force max component initial, final = 0.369328 1.80483e-05 Final line search alpha, max atom move = 1 1.80483e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67086 | 0.67086 | 0.67086 | 0.0 | 86.40 Neigh | 0.029542 | 0.029542 | 0.029542 | 0.0 | 3.80 Comm | 0.019107 | 0.019107 | 0.019107 | 0.0 | 2.46 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.07 Other | | 0.05629 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28014 ave 28014 max 28014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28014 Ave neighs/atom = 241.5 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 : 554819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554819 -515.67005 -515.67005 -51.544273 493.01916 -324.9205 -322.73148 -515.67005 0 554900 -515.67054 -515.67054 -1.6151013 -2.1446028 -4.1260081 1.4253069 -515.67054 0 555000 -515.67054 -515.67054 1.997636 1.3072497 2.0518259 2.6338324 -515.67054 0 555100 -515.67054 -515.67054 0.47551473 0.49314289 0.29229443 0.64110687 -515.67054 0 555200 -515.67054 -515.67054 -0.099966486 -0.76953361 -0.0030834672 0.47271762 -515.67054 0 555300 -515.67054 -515.67054 -0.00073744659 -0.0092657639 -0.0011884359 0.0082418601 -515.67054 0 555400 -515.67054 -515.67054 -4.1469121e-05 -0.0001524977 -3.8986836e-05 6.7077177e-05 -515.67054 0 555500 -515.67054 -515.67054 -1.0693079e-06 -1.6499151e-06 -2.6890521e-07 -1.2891035e-06 -515.67054 0 555532 -515.67054 -515.67054 8.1637436e-08 1.0876385e-07 1.300103e-07 6.138154e-09 -515.67054 0 Loop time of 1.22337 on 1 procs for 713 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.670053851 -515.670542077 -515.670542077 Force two-norm initial, final = 0.538843 2.27834e-10 Force max component initial, final = 0.389484 1.02719e-10 Final line search alpha, max atom move = 1 1.02719e-10 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.074 | 1.074 | 1.074 | 0.0 | 87.79 Neigh | 0.028159 | 0.028159 | 0.028159 | 0.0 | 2.30 Comm | 0.029651 | 0.029651 | 0.029651 | 0.0 | 2.42 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.07 Other | | 0.09052 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27989 ave 27989 max 27989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27989 Ave neighs/atom = 241.284 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 : 555532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555532 -515.70975 -515.70975 -13.562967 469.82307 -307.4598 -203.05217 -515.70975 0 555600 -515.70994 -515.70994 -2.6902444 -6.8189199 3.5231351 -4.7749482 -515.70994 0 555700 -515.70995 -515.70995 -0.19529465 -0.80644402 0.03406792 0.18649217 -515.70995 0 555800 -515.70995 -515.70995 -0.57778483 -0.41498717 -0.80103979 -0.51732753 -515.70995 0 555900 -515.70995 -515.70995 -1.5128181 -1.3996208 -1.9706992 -1.1681343 -515.70995 0 556000 -515.70995 -515.70995 -0.020193724 -0.025530364 -0.010785532 -0.024265275 -515.70995 0 556100 -515.70995 -515.70995 -8.1535312e-05 -1.7140538e-05 -7.8039692e-05 -0.00014942571 -515.70995 0 556182 -515.70995 -515.70995 -1.7715092e-07 -3.1034995e-06 5.1459128e-06 -2.5738661e-06 -515.70995 0 Loop time of 1.10699 on 1 procs for 650 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.7097474 -515.709948842 -515.709948842 Force two-norm initial, final = 0.474044 5.99457e-09 Force max component initial, final = 0.371136 4.06557e-09 Final line search alpha, max atom move = 1 4.06557e-09 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96994 | 0.96994 | 0.96994 | 0.0 | 87.62 Neigh | 0.027843 | 0.027843 | 0.027843 | 0.0 | 2.52 Comm | 0.027192 | 0.027192 | 0.027192 | 0.0 | 2.46 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.01 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.07 Other | | 0.08114 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27977 ave 27977 max 27977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27977 Ave neighs/atom = 241.181 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 : 556182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556182 -515.71443 -515.71443 25.334776 396.74806 -271.90631 -48.83742 -515.71443 0 556200 -515.71448 -515.71448 4.9812966 -13.686042 13.022487 15.607444 -515.71448 0 556300 -515.71449 -515.71449 -1.012856 -1.4461573 -1.7198795 0.12746888 -515.71449 0 556400 -515.71449 -515.71449 -0.0012777018 0.027949715 0.0080032828 -0.039786103 -515.71449 0 556426 -515.71449 -515.71449 -0.0015070156 -0.0019926365 -0.0012923668 -0.0012360436 -515.71449 0 Loop time of 0.384384 on 1 procs for 244 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.714428118 -515.714485412 -515.714485412 Force two-norm initial, final = 0.382245 2.44387e-06 Force max component initial, final = 0.313402 1.57376e-06 Final line search alpha, max atom move = 1 1.57376e-06 Iterations, force evaluations = 244 488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34655 | 0.34655 | 0.34655 | 0.0 | 90.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090256 | 0.0090256 | 0.0090256 | 0.0 | 2.35 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.03 Modify | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.07 Other | | 0.02844 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27969 ave 27969 max 27969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27969 Ave neighs/atom = 241.112 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 556426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556426 -515.67862 -515.67862 62.662807 281.00886 -221.40196 128.38152 -515.67862 0 556500 -515.67879 -515.67879 0.035675859 -0.15374479 0.27347815 -0.012705787 -515.67879 0 556600 -515.67879 -515.67879 0.76798147 1.3509914 -0.18502199 1.1379751 -515.67879 0 556700 -515.67879 -515.67879 0.10865648 0.86216918 0.83941066 -1.3756104 -515.67879 0 556800 -515.67879 -515.67879 0.00096808618 -0.0031781126 0.0031052552 0.002977116 -515.67879 0 556835 -515.67879 -515.67879 -0.11325731 -0.14647325 -0.073840599 -0.11945809 -515.67879 0 Loop time of 0.694812 on 1 procs for 409 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.678616577 -515.67879273 -515.67879273 Force two-norm initial, final = 0.306988 0.000160601 Force max component initial, final = 0.221979 0.000115697 Final line search alpha, max atom move = 1 0.000115697 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61503 | 0.61503 | 0.61503 | 0.0 | 88.52 Neigh | 0.010835 | 0.010835 | 0.010835 | 0.0 | 1.56 Comm | 0.016814 | 0.016814 | 0.016814 | 0.0 | 2.42 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.07 Other | | 0.05158 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27954 ave 27954 max 27954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27954 Ave neighs/atom = 240.983 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 : 556835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556835 -515.60037 -515.60037 95.648132 135.19706 -164.10437 315.8517 -515.60037 0 556900 -515.60099 -515.60099 0.23560983 -1.6874721 -0.5087691 2.9030707 -515.60099 0 557000 -515.601 -515.601 0.35264806 -3.524293 1.2840825 3.2981547 -515.601 0 557100 -515.601 -515.601 0.066827561 0.26360507 0.029495295 -0.092617685 -515.601 0 557200 -515.601 -515.601 0.0047282096 0.0046524193 0.0045009704 0.0050312391 -515.601 0 557300 -515.601 -515.601 1.1705377e-06 2.4200597e-05 -2.6019268e-05 5.3302843e-06 -515.601 0 557384 -515.601 -515.601 -9.4670317e-08 -1.0948862e-07 -7.033897e-08 -1.0418336e-07 -515.601 0 Loop time of 0.924713 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 = -515.600370186 -515.601001318 -515.601001318 Force two-norm initial, final = 0.324406 1.42056e-10 Force max component initial, final = 0.249514 8.64987e-11 Final line search alpha, max atom move = 1 8.64987e-11 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81001 | 0.81001 | 0.81001 | 0.0 | 87.60 Neigh | 0.02279 | 0.02279 | 0.02279 | 0.0 | 2.46 Comm | 0.022806 | 0.022806 | 0.022806 | 0.0 | 2.47 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.01 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.06 Other | | 0.06838 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27952 ave 27952 max 27952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27952 Ave neighs/atom = 240.966 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 : 557384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557384 -515.48175 -515.48175 127.18837 -17.732521 -105.49492 504.79254 -515.48175 0 557400 -515.48302 -515.48302 134.49822 144.04663 56.726043 202.72198 -515.48302 0 557500 -515.48318 -515.48318 2.7639182 1.6058473 3.8873606 2.7985468 -515.48318 0 557600 -515.48318 -515.48318 0.39914461 0.18450857 0.61161984 0.40130541 -515.48318 0 557700 -515.48318 -515.48318 0.89205692 1.0646472 0.20194058 1.409583 -515.48318 0 557800 -515.48318 -515.48318 0.12105437 0.09884964 0.19424305 0.070070415 -515.48318 0 557846 -515.48318 -515.48318 0.0022174639 -0.0035851817 0.018920162 -0.0086825881 -515.48318 0 Loop time of 0.786862 on 1 procs for 462 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 = -515.481746418 -515.483184479 -515.483184479 Force two-norm initial, final = 0.444898 1.68923e-05 Force max component initial, final = 0.398808 1.495e-05 Final line search alpha, max atom move = 1 1.495e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6674 | 0.6674 | 0.6674 | 0.0 | 84.82 Neigh | 0.043259 | 0.043259 | 0.043259 | 0.0 | 5.50 Comm | 0.020143 | 0.020143 | 0.020143 | 0.0 | 2.56 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.06 Other | | 0.05544 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27940 ave 27940 max 27940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27940 Ave neighs/atom = 240.862 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 : 557846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557846 -515.32874 -515.32874 162.68035 -151.22978 -48.384023 687.65485 -515.32874 0 557900 -515.33125 -515.33125 13.364415 9.6381826 11.679467 18.775596 -515.33125 0 558000 -515.3313 -515.3313 -0.22254023 4.2497901 -6.8777851 1.9603743 -515.3313 0 558100 -515.3313 -515.3313 1.3851165 -2.3992286 9.0664733 -2.5118953 -515.3313 0 558200 -515.3313 -515.3313 0.017371047 -0.013799287 -0.033921791 0.09983422 -515.3313 0 558300 -515.3313 -515.3313 -4.1957529e-05 0.010407552 -0.0060112469 -0.0045221781 -515.3313 0 558400 -515.3313 -515.3313 -0.00013876061 -2.7354168e-05 -0.00018728211 -0.00020164556 -515.3313 0 558489 -515.3313 -515.3313 -5.3899295e-06 -9.884765e-06 -3.0748806e-06 -3.2101428e-06 -515.3313 0 Loop time of 1.10886 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 = -515.328743451 -515.331301024 -515.331301024 Force two-norm initial, final = 0.6033 8.60066e-09 Force max component initial, final = 0.54335 7.81304e-09 Final line search alpha, max atom move = 1 7.81304e-09 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95437 | 0.95437 | 0.95437 | 0.0 | 86.07 Neigh | 0.04631 | 0.04631 | 0.04631 | 0.0 | 4.18 Comm | 0.027762 | 0.027762 | 0.027762 | 0.0 | 2.50 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.06 Other | | 0.07957 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27936 ave 27936 max 27936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27936 Ave neighs/atom = 240.828 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 : 558489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558489 -515.15074 -515.15074 203.87742 -243.98428 3.40292 852.21364 -515.15074 0 558500 -515.15375 -515.15375 5.0997008 -28.36897 -76.16653 119.8346 -515.15375 0 558600 -515.15461 -515.15461 1.5478902 -0.30333145 3.3421582 1.6048439 -515.15461 0 558700 -515.15462 -515.15462 -0.97041982 0.55292274 -0.78413889 -2.6800433 -515.15462 0 558800 -515.15462 -515.15462 -0.15068339 0.03963681 -1.2134694 0.72178241 -515.15462 0 558900 -515.15462 -515.15462 -0.25967527 -0.35985248 -0.23507492 -0.1840984 -515.15462 0 559000 -515.15462 -515.15462 0.0041428109 -0.18862564 -0.1692244 0.37027847 -515.15462 0 559100 -515.15462 -515.15462 0.036199039 0.1224563 0.015385625 -0.029244808 -515.15462 0 559200 -515.15462 -515.15462 -0.00087877808 -0.002293827 0.00071979094 -0.0010622982 -515.15462 0 559271 -515.15462 -515.15462 -0.0032066871 0.0069503572 -0.014069194 -0.002501225 -515.15462 0 Loop time of 1.36654 on 1 procs for 782 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.150743494 -515.15461753 -515.15461753 Force two-norm initial, final = 0.752254 1.27652e-05 Force max component initial, final = 0.673505 1.1121e-05 Final line search alpha, max atom move = 1 1.1121e-05 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1898 | 1.1898 | 1.1898 | 0.0 | 87.06 Neigh | 0.041049 | 0.041049 | 0.041049 | 0.0 | 3.00 Comm | 0.033596 | 0.033596 | 0.033596 | 0.0 | 2.46 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.02 Modify | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.06 Other | | 0.1011 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27936 ave 27936 max 27936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27936 Ave neighs/atom = 240.828 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 : 559271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559271 -514.95949 -514.95949 251.91634 -280.42903 46.709477 989.46857 -514.95949 0 559300 -514.96429 -514.96429 -41.341518 8.9504323 -63.624257 -69.350728 -514.96429 0 559400 -514.96472 -514.96472 1.2350898 11.346157 -2.1515959 -5.489292 -514.96472 0 559500 -514.96472 -514.96472 0.68384955 -0.39851453 1.6842264 0.76583684 -514.96472 0 559600 -514.96472 -514.96472 0.24378237 0.61916996 -0.054763775 0.16694092 -514.96472 0 559648 -514.96472 -514.96472 0.0090519803 -0.03204999 -0.077332694 0.13653863 -514.96472 0 Loop time of 0.687315 on 1 procs for 377 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.959488652 -514.964722582 -514.964722582 Force two-norm initial, final = 0.869617 0.000172071 Force max component initial, final = 0.782184 0.000107924 Final line search alpha, max atom move = 1 0.000107924 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57144 | 0.57144 | 0.57144 | 0.0 | 83.14 Neigh | 0.048658 | 0.048658 | 0.048658 | 0.0 | 7.08 Comm | 0.018188 | 0.018188 | 0.018188 | 0.0 | 2.65 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Modify | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.07 Other | | 0.04849 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27932 ave 27932 max 27932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27932 Ave neighs/atom = 240.793 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 559648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559648 -514.90178 -514.90178 133.04676 52.83302 -104.59165 450.89892 -514.90178 0 559700 -514.90252 -514.90252 -28.15344 -65.572837 -4.7617385 -14.125743 -514.90252 0 559800 -514.90255 -514.90255 2.8503953 3.9447386 1.6499891 2.9564583 -514.90255 0 559900 -514.90255 -514.90255 -0.11878433 -0.46910338 -0.66189603 0.77464643 -514.90255 0 560000 -514.90255 -514.90255 -0.042607994 -0.15467288 0.065256758 -0.038407856 -514.90255 0 560100 -514.90255 -514.90255 -0.015814 -0.026983337 -0.0038432309 -0.016615432 -514.90255 0 560200 -514.90255 -514.90255 -3.5176196e-06 -1.976809e-05 6.4469176e-06 2.7683133e-06 -514.90255 0 560300 -514.90255 -514.90255 -8.2027022e-08 -1.7656339e-07 1.6917001e-07 -2.3868768e-07 -514.90255 0 560381 -514.90255 -514.90255 6.0262925e-08 6.4744645e-07 -6.5000556e-07 1.8334788e-07 -514.90255 0 Loop time of 1.24929 on 1 procs for 733 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 = -514.901777416 -514.902554955 -514.902554955 Force two-norm initial, final = 0.382695 7.46625e-10 Force max component initial, final = 0.356567 5.1412e-10 Final line search alpha, max atom move = 1 5.1412e-10 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0922 | 1.0922 | 1.0922 | 0.0 | 87.43 Neigh | 0.033482 | 0.033482 | 0.033482 | 0.0 | 2.68 Comm | 0.030594 | 0.030594 | 0.030594 | 0.0 | 2.45 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.07 Other | | 0.09199 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27928 ave 27928 max 27928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27928 Ave neighs/atom = 240.759 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 : 560381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560381 -514.69965 -514.69965 346.61882 -213.53535 86.961922 1166.4299 -514.69965 0 560400 -514.70583 -514.70583 -17.59599 -10.475975 25.110336 -67.422332 -514.70583 0 560500 -514.70713 -514.70713 -8.2541058 -12.70274 -2.8582518 -9.2013259 -514.70713 0 560600 -514.70714 -514.70714 -2.4752264 -4.068474 -3.6768229 0.31961769 -514.70714 0 560700 -514.70714 -514.70714 -0.47594772 -0.57901169 0.048889451 -0.89772091 -514.70714 0 560800 -514.70714 -514.70714 0.0081861258 0.023293869 0.054084805 -0.052820297 -514.70714 0 560900 -514.70714 -514.70714 0.0093375538 0.0047728425 0.01335786 0.0098819588 -514.70714 0 560948 -514.70714 -514.70714 0.00011586357 0.00041785665 -0.0011093386 0.0010390727 -514.70714 0 Loop time of 0.988801 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 = -514.699650593 -514.70713753 -514.70713753 Force two-norm initial, final = 1.00148 1.26782e-06 Force max component initial, final = 0.922557 8.77761e-07 Final line search alpha, max atom move = 1 8.77761e-07 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84045 | 0.84045 | 0.84045 | 0.0 | 85.00 Neigh | 0.05196 | 0.05196 | 0.05196 | 0.0 | 5.25 Comm | 0.024903 | 0.024903 | 0.024903 | 0.0 | 2.52 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.07 Other | | 0.07061 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27916 ave 27916 max 27916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27916 Ave neighs/atom = 240.655 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 : 560948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560948 -514.51844 -514.51844 399.43904 -126.54564 113.69721 1211.1655 -514.51844 0 561000 -514.52645 -514.52645 -95.692426 -111.53347 -21.203006 -154.3408 -514.52645 0 561100 -514.52677 -514.52677 2.6628301 15.634067 -5.1409131 -2.5046637 -514.52677 0 561200 -514.52677 -514.52677 -0.10940527 0.24087907 -0.048482978 -0.52061189 -514.52677 0 561300 -514.52677 -514.52677 0.067602494 0.14770454 0.19948564 -0.14438269 -514.52677 0 561360 -514.52677 -514.52677 -0.0020523399 -0.0025605252 -0.0052864384 0.0016899438 -514.52677 0 Loop time of 0.760528 on 1 procs for 412 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.518442638 -514.526771477 -514.526771477 Force two-norm initial, final = 1.0271 7.28097e-06 Force max component initial, final = 0.95845 4.18563e-06 Final line search alpha, max atom move = 1 4.18563e-06 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62742 | 0.62742 | 0.62742 | 0.0 | 82.50 Neigh | 0.059458 | 0.059458 | 0.059458 | 0.0 | 7.82 Comm | 0.020022 | 0.020022 | 0.020022 | 0.0 | 2.63 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.06 Other | | 0.05311 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27908 ave 27908 max 27908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27908 Ave neighs/atom = 240.586 Neighbor list builds = 86 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 561360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561360 -514.36301 -514.36301 430.68639 -15.838903 124.26388 1183.6342 -514.36301 0 561400 -514.37036 -514.37036 -20.607362 -155.60558 254.80167 -161.01818 -514.37036 0 561500 -514.37132 -514.37132 0.62607621 4.3640925 4.8490978 -7.3349617 -514.37132 0 561600 -514.37133 -514.37133 -0.60163002 0.83398442 -1.1160944 -1.5227801 -514.37133 0 561700 -514.37133 -514.37133 0.4783252 -1.7066474 3.6766244 -0.53500137 -514.37133 0 561800 -514.37133 -514.37133 -0.0042505936 -0.011146175 -0.0071349395 0.0055293338 -514.37133 0 561890 -514.37133 -514.37133 3.7374063e-05 -0.0010129573 -1.781609e-05 0.0011428956 -514.37133 0 Loop time of 0.918962 on 1 procs for 530 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.363011054 -514.371332282 -514.371332282 Force two-norm initial, final = 0.996744 1.26734e-06 Force max component initial, final = 0.937273 9.05073e-07 Final line search alpha, max atom move = 1 9.05073e-07 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77421 | 0.77421 | 0.77421 | 0.0 | 84.25 Neigh | 0.056468 | 0.056468 | 0.056468 | 0.0 | 6.14 Comm | 0.023576 | 0.023576 | 0.023576 | 0.0 | 2.57 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00058866 | 0.00058866 | 0.00058866 | 0.0 | 0.06 Other | | 0.06399 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27869 ave 27869 max 27869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27869 Ave neighs/atom = 240.25 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 : 561890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561890 -514.23936 -514.23936 426.40771 85.299413 115.38847 1078.5353 -514.23936 0 561900 -514.24391 -514.24391 -40.508504 -20.77465 -16.54317 -84.207691 -514.24391 0 562000 -514.24658 -514.24658 38.2638 18.343448 131.30499 -34.857038 -514.24658 0 562100 -514.24663 -514.24663 5.7775676 5.381363 8.6301393 3.3212005 -514.24663 0 562200 -514.24663 -514.24663 -1.2595393 -4.6279591 1.07683 -0.22748892 -514.24663 0 562300 -514.24663 -514.24663 0.10901136 -0.063141 0.58921939 -0.19904433 -514.24663 0 562400 -514.24663 -514.24663 0.11091234 0.21780321 0.054624018 0.060309798 -514.24663 0 562497 -514.24663 -514.24663 -0.0054808522 -0.0031457183 -0.013555713 0.00025887494 -514.24663 0 Loop time of 1.09227 on 1 procs for 607 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.239357062 -514.246634696 -514.246634696 Force two-norm initial, final = 0.908564 1.11747e-05 Force max component initial, final = 0.85468 1.07497e-05 Final line search alpha, max atom move = 1 1.07497e-05 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91749 | 0.91749 | 0.91749 | 0.0 | 84.00 Neigh | 0.068358 | 0.068358 | 0.068358 | 0.0 | 6.26 Comm | 0.028415 | 0.028415 | 0.028415 | 0.0 | 2.60 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.06 Other | | 0.07715 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27836 ave 27836 max 27836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27836 Ave neighs/atom = 239.966 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 : 562497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562497 -514.14878 -514.14878 384.64934 156.57995 92.74436 904.6237 -514.14878 0 562500 -514.1494 -514.1494 878.95974 472.08727 597.75339 1567.0385 -514.1494 0 562600 -514.15414 -514.15414 -5.9347356 16.208123 -14.038144 -19.974185 -514.15414 0 562700 -514.15417 -514.15417 1.9416531 -6.1326593 2.8139014 9.1437173 -514.15417 0 562800 -514.15417 -514.15417 -0.086935542 -0.080423941 -0.086011819 -0.094370865 -514.15417 0 562854 -514.15417 -514.15417 0.0043057013 0.11929591 -0.064047056 -0.042331746 -514.15417 0 Loop time of 0.666453 on 1 procs for 357 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.148776064 -514.15416983 -514.15416983 Force two-norm initial, final = 0.768289 0.000122682 Force max component initial, final = 0.717412 9.46672e-05 Final line search alpha, max atom move = 1 9.46672e-05 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54295 | 0.54295 | 0.54295 | 0.0 | 81.47 Neigh | 0.059275 | 0.059275 | 0.059275 | 0.0 | 8.89 Comm | 0.018058 | 0.018058 | 0.018058 | 0.0 | 2.71 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.06 Other | | 0.04566 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27752 ave 27752 max 27752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27752 Ave neighs/atom = 239.241 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 : 562854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562854 -514.08909 -514.08909 307.94475 181.91395 64.276766 677.64352 -514.08909 0 562900 -514.0918 -514.0918 -11.274999 -28.834676 15.205563 -20.195884 -514.0918 0 563000 -514.09226 -514.09226 -0.38268359 1.1871013 -1.9150298 -0.42012229 -514.09226 0 563100 -514.09226 -514.09226 2.355891 2.3952575 3.86898 0.80343547 -514.09226 0 563200 -514.09227 -514.09227 -0.38287515 -1.1347189 -1.8180577 1.8041511 -514.09227 0 563300 -514.09227 -514.09227 2.4409953 1.9948996 2.2876049 3.0404813 -514.09227 0 563400 -514.09227 -514.09227 0.10545466 -0.1446283 0.05669213 0.40430015 -514.09227 0 563500 -514.09227 -514.09227 0.78622216 1.0686619 1.1713524 0.11865212 -514.09227 0 563600 -514.09227 -514.09227 0.082487057 0.069714614 0.11067614 0.067070416 -514.09227 0 563700 -514.09227 -514.09227 0.0013738669 0.00096184785 -0.00084697684 0.0040067298 -514.09227 0 563800 -514.09227 -514.09227 4.8201039e-06 -4.1222235e-05 1.24651e-05 4.3217447e-05 -514.09227 0 563900 -514.09227 -514.09227 2.3410394e-07 1.3155057e-07 -5.0705881e-08 6.2146712e-07 -514.09227 0 564000 -514.09227 -514.09227 5.2266529e-08 4.7271492e-08 5.8717321e-08 5.0810773e-08 -514.09227 0 564006 -514.09227 -514.09227 8.6367317e-08 9.3423045e-08 1.1809362e-07 4.7585282e-08 -514.09227 0 Loop time of 1.94902 on 1 procs for 1152 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.089089867 -514.092266063 -514.092266063 Force two-norm initial, final = 0.584912 1.33242e-10 Force max component initial, final = 0.537786 9.37735e-11 Final line search alpha, max atom move = 1 9.37735e-11 Iterations, force evaluations = 1152 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7178 | 1.7178 | 1.7178 | 0.0 | 88.14 Neigh | 0.041503 | 0.041503 | 0.041503 | 0.0 | 2.13 Comm | 0.046529 | 0.046529 | 0.046529 | 0.0 | 2.39 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.01 Modify | 0.0012925 | 0.0012925 | 0.0012925 | 0.0 | 0.07 Other | | 0.1416 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27707 ave 27707 max 27707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27707 Ave neighs/atom = 238.853 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 : 564006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564006 -514.05668 -514.05668 196.56927 144.62065 32.550016 412.53716 -514.05668 0 564100 -514.05789 -514.05789 -7.503908 -3.1713219 -10.353374 -8.987028 -514.05789 0 564200 -514.05791 -514.05791 2.1281857 1.788451 1.9757053 2.6204009 -514.05791 0 564300 -514.05791 -514.05791 0.073524416 -0.14533978 0.20321077 0.16270225 -514.05791 0 564400 -514.05791 -514.05791 -0.00015615691 0.071605253 -0.15854874 0.086475019 -514.05791 0 564500 -514.05791 -514.05791 0.0037250338 0.009107256 -0.0047839513 0.0068517968 -514.05791 0 564600 -514.05791 -514.05791 3.7516251e-06 3.7324668e-05 -6.4626882e-06 -1.9607105e-05 -514.05791 0 564700 -514.05791 -514.05791 1.7929096e-07 -8.5704764e-07 7.9708802e-07 5.9783249e-07 -514.05791 0 564734 -514.05791 -514.05791 1.4570457e-07 1.265384e-07 1.754759e-07 1.3509941e-07 -514.05791 0 Loop time of 1.26958 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 = -514.056677286 -514.057912727 -514.057912727 Force two-norm initial, final = 0.363095 2.4518e-10 Force max component initial, final = 0.327582 1.39391e-10 Final line search alpha, max atom move = 1 1.39391e-10 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0867 | 1.0867 | 1.0867 | 0.0 | 85.60 Neigh | 0.06001 | 0.06001 | 0.06001 | 0.0 | 4.73 Comm | 0.031817 | 0.031817 | 0.031817 | 0.0 | 2.51 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.01 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.06 Other | | 0.09009 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27705 ave 27705 max 27705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27705 Ave neighs/atom = 238.836 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 : 564734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564734 -514.0483 -514.0483 61.736888 57.197075 0.06051569 127.95307 -514.0483 0 564800 -514.04843 -514.04843 2.9551217 5.197931 10.036642 -6.369208 -514.04843 0 564900 -514.04845 -514.04845 -4.5319217 -7.52698 -4.5159745 -1.5528105 -514.04845 0 565000 -514.04845 -514.04845 -2.3790341 1.8730522 -7.0814555 -1.928699 -514.04845 0 565100 -514.04845 -514.04845 1.3609622 0.93919847 2.1999316 0.94375636 -514.04845 0 565200 -514.04845 -514.04845 -0.0014003247 -0.13072566 0.12102107 0.0055036157 -514.04845 0 565300 -514.04845 -514.04845 0.013840548 0.019554237 0.010243441 0.011723964 -514.04845 0 565400 -514.04845 -514.04845 0.0018220788 0.0040503113 0.00064683628 0.00076908871 -514.04845 0 565500 -514.04845 -514.04845 -9.7267157e-08 1.948012e-06 8.045379e-07 -3.0443514e-06 -514.04845 0 565600 -514.04845 -514.04845 5.7251672e-09 1.4516745e-08 2.705813e-09 -4.7056773e-11 -514.04845 0 565658 -514.04845 -514.04845 1.6444465e-09 -3.5979119e-08 5.2693279e-09 3.564313e-08 -514.04845 0 Loop time of 1.57283 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 = -514.048296516 -514.048449993 -514.048449993 Force two-norm initial, final = 0.116857 4.07419e-11 Force max component initial, final = 0.101641 2.85827e-11 Final line search alpha, max atom move = 1 2.85827e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3932 | 1.3932 | 1.3932 | 0.0 | 88.58 Neigh | 0.025838 | 0.025838 | 0.025838 | 0.0 | 1.64 Comm | 0.037127 | 0.037127 | 0.037127 | 0.0 | 2.36 Output | 0.00030255 | 0.00030255 | 0.00030255 | 0.0 | 0.02 Modify | 0.0011017 | 0.0011017 | 0.0011017 | 0.0 | 0.07 Other | | 0.1153 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27723 ave 27723 max 27723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27723 Ave neighs/atom = 238.991 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 : 565658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565658 -514.06267 -514.06267 -79.689714 -49.200737 -31.41089 -158.45752 -514.06267 0 565700 -514.06288 -514.06288 -2.6967903 -1.888812 30.772501 -36.97406 -514.06288 0 565800 -514.06291 -514.06291 2.221236 5.6919532 2.061283 -1.0895281 -514.06291 0 565900 -514.06291 -514.06291 -1.1445748 -2.1832948 1.6615962 -2.9120258 -514.06291 0 566000 -514.06291 -514.06291 5.1236298 6.735445 3.7597145 4.8757299 -514.06291 0 566100 -514.06291 -514.06291 -0.052100241 -0.011638479 -0.083765576 -0.060896669 -514.06291 0 566200 -514.06291 -514.06291 0.0010454256 0.042783708 0.014436771 -0.054084201 -514.06291 0 566300 -514.06291 -514.06291 6.9525376e-05 6.9697981e-05 0.00011154821 2.7329933e-05 -514.06291 0 566386 -514.06291 -514.06291 1.4819265e-05 1.5459784e-05 1.50665e-05 1.3931511e-05 -514.06291 0 Loop time of 1.26097 on 1 procs for 728 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 = -514.06266908 -514.06291239 -514.06291239 Force two-norm initial, final = 0.141907 2.27043e-08 Force max component initial, final = 0.125886 1.22804e-08 Final line search alpha, max atom move = 1 1.22804e-08 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.112 | 1.112 | 1.112 | 0.0 | 88.18 Neigh | 0.024604 | 0.024604 | 0.024604 | 0.0 | 1.95 Comm | 0.03037 | 0.03037 | 0.03037 | 0.0 | 2.41 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.01 Modify | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 0.07 Other | | 0.09305 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27717 ave 27717 max 27717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27717 Ave neighs/atom = 238.94 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 : 566386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566386 -514.10097 -514.10097 -212.36574 -140.61814 -62.845172 -433.6339 -514.10097 0 566400 -514.10185 -514.10185 -295.89688 -198.94154 -434.23548 -254.51363 -514.10185 0 566500 -514.10243 -514.10243 3.1307184 0.84970445 3.5131454 5.0293054 -514.10243 0 566600 -514.10243 -514.10243 -0.0060374932 -0.020153058 -0.46127668 0.46331726 -514.10243 0 566700 -514.10243 -514.10243 -0.093473398 -0.11899417 -0.065452239 -0.095973785 -514.10243 0 566800 -514.10243 -514.10243 0.00037676431 0.055896899 -0.03087196 -0.023894646 -514.10243 0 566900 -514.10243 -514.10243 -1.1437046e-05 0.00013485662 0.00016452834 -0.0003336961 -514.10243 0 567000 -514.10243 -514.10243 -9.6487994e-07 -1.1408791e-06 2.4103548e-06 -4.1641155e-06 -514.10243 0 567089 -514.10243 -514.10243 -2.2130981e-08 -2.5783603e-08 1.6042308e-08 -5.6651648e-08 -514.10243 0 Loop time of 1.24508 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 = -514.100973354 -514.102429737 -514.102429737 Force two-norm initial, final = 0.382609 5.36274e-11 Force max component initial, final = 0.344448 4.49966e-11 Final line search alpha, max atom move = 1 4.49966e-11 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0697 | 1.0697 | 1.0697 | 0.0 | 85.91 Neigh | 0.054857 | 0.054857 | 0.054857 | 0.0 | 4.41 Comm | 0.030884 | 0.030884 | 0.030884 | 0.0 | 2.48 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00079942 | 0.00079942 | 0.00079942 | 0.0 | 0.06 Other | | 0.08868 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27705 ave 27705 max 27705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27705 Ave neighs/atom = 238.836 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 : 567089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567089 -514.16617 -514.16617 -322.00303 -186.33144 -92.476058 -687.20159 -514.16617 0 567100 -514.1682 -514.1682 50.764232 29.907212 92.197148 30.188335 -514.1682 0 567200 -514.16955 -514.16955 18.611272 7.5100416 10.975296 37.348477 -514.16955 0 567300 -514.16961 -514.16961 -0.57274625 -2.152602 -0.07050745 0.50487072 -514.16961 0 567400 -514.16961 -514.16961 0.061132696 -1.1598523 0.2569711 1.0862793 -514.16961 0 567500 -514.16961 -514.16961 0.30334991 -0.4610166 1.0066167 0.36444967 -514.16961 0 567600 -514.16961 -514.16961 0.00013667217 0.00056293367 0.00093908317 -0.0010920003 -514.16961 0 567700 -514.16961 -514.16961 4.1445654e-06 3.6097206e-05 0.00012061995 -0.00014428345 -514.16961 0 567800 -514.16961 -514.16961 5.6792273e-07 -7.8054621e-06 -7.9090384e-06 1.7418269e-05 -514.16961 0 567900 -514.16961 -514.16961 8.1851995e-09 1.7920963e-08 1.8397084e-08 -1.1762449e-08 -514.16961 0 567902 -514.16961 -514.16961 8.6105599e-08 3.425637e-08 5.0734198e-08 1.7332623e-07 -514.16961 0 Loop time of 1.47328 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 = -514.166172154 -514.16960964 -514.16960964 Force two-norm initial, final = 0.597146 1.49766e-10 Force max component initial, final = 0.545651 1.3761e-10 Final line search alpha, max atom move = 1 1.3761e-10 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2456 | 1.2456 | 1.2456 | 0.0 | 84.55 Neigh | 0.085422 | 0.085422 | 0.085422 | 0.0 | 5.80 Comm | 0.037271 | 0.037271 | 0.037271 | 0.0 | 2.53 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.02 Modify | 0.00091791 | 0.00091791 | 0.00091791 | 0.0 | 0.06 Other | | 0.1038 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27751 ave 27751 max 27751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27751 Ave neighs/atom = 239.233 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 : 567902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567902 -514.26166 -514.26166 -406.81462 -180.35367 -118.73322 -921.35697 -514.26166 0 568000 -514.2674 -514.2674 -14.975571 -16.832149 -29.227723 1.1331597 -514.2674 0 568100 -514.26741 -514.26741 -1.5984051 2.9348806 -4.6413693 -3.0887265 -514.26741 0 568200 -514.26741 -514.26741 -1.3571648 -0.66886804 -1.6836445 -1.718982 -514.26741 0 568300 -514.26741 -514.26741 -0.0011642882 -0.022836977 0.016129954 0.003214159 -514.26741 0 568400 -514.26741 -514.26741 -0.003040614 -0.0034646707 -0.0037649066 -0.0018922645 -514.26741 0 568404 -514.26741 -514.26741 -0.000756386 -0.00098268225 -0.0010992663 -0.00018720941 -514.26741 0 Loop time of 0.893608 on 1 procs for 502 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.261656179 -514.267414937 -514.267414937 Force two-norm initial, final = 0.787534 1.8529e-06 Force max component initial, final = 0.731151 8.7175e-07 Final line search alpha, max atom move = 1 8.7175e-07 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74403 | 0.74403 | 0.74403 | 0.0 | 83.26 Neigh | 0.064883 | 0.064883 | 0.064883 | 0.0 | 7.26 Comm | 0.023016 | 0.023016 | 0.023016 | 0.0 | 2.58 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00058579 | 0.00058579 | 0.00058579 | 0.0 | 0.07 Other | | 0.06099 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27824 ave 27824 max 27824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27824 Ave neighs/atom = 239.862 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 : 568404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568404 -514.38995 -514.38995 -471.4465 -140.77853 -140.07853 -1133.4824 -514.38995 0 568500 -514.39764 -514.39764 -35.520276 -57.252404 -48.665577 -0.64284903 -514.39764 0 568600 -514.3979 -514.3979 -1.7717609 -5.0359909 0.917583 -1.1968746 -514.3979 0 568700 -514.39791 -514.39791 -0.054935884 -4.1166691 3.843104 0.10875744 -514.39791 0 568800 -514.39791 -514.39791 0.08455333 -0.85841435 -0.56021621 1.6722906 -514.39791 0 568900 -514.39791 -514.39791 -0.10778746 -0.48557245 0.86691382 -0.70470374 -514.39791 0 569000 -514.39791 -514.39791 0.091857954 0.073015146 0.14875244 0.053806276 -514.39791 0 569100 -514.39791 -514.39791 -0.0045144383 0.016039217 -0.0037652546 -0.025817277 -514.39791 0 569200 -514.39791 -514.39791 1.791129e-06 -5.3337481e-06 4.3867162e-06 6.3204189e-06 -514.39791 0 569300 -514.39791 -514.39791 6.5724316e-07 2.9522009e-07 1.0502047e-06 6.2630468e-07 -514.39791 0 569344 -514.39791 -514.39791 -7.3001916e-08 -6.4772603e-08 -5.1794428e-08 -1.0243872e-07 -514.39791 0 Loop time of 1.64483 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 = -514.389949025 -514.397907473 -514.397907473 Force two-norm initial, final = 0.957401 1.07681e-10 Force max component initial, final = 0.898847 8.12256e-11 Final line search alpha, max atom move = 1 8.12256e-11 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4216 | 1.4216 | 1.4216 | 0.0 | 86.43 Neigh | 0.064749 | 0.064749 | 0.064749 | 0.0 | 3.94 Comm | 0.04022 | 0.04022 | 0.04022 | 0.0 | 2.45 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.01 Modify | 0.001097 | 0.001097 | 0.001097 | 0.0 | 0.07 Other | | 0.1169 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27867 ave 27867 max 27867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27867 Ave neighs/atom = 240.233 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 : 569344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569344 -514.55092 -514.55092 -503.79618 -66.75459 -148.85517 -1295.7788 -514.55092 0 569400 -514.5597 -514.5597 -116.49337 -192.24455 -141.19494 -16.040616 -514.5597 0 569500 -514.56029 -514.56029 21.17138 44.777442 -8.0336873 26.770387 -514.56029 0 569600 -514.56032 -514.56032 -1.8421268 4.8475381 -5.01211 -5.3618083 -514.56032 0 569700 -514.56032 -514.56032 -0.30296588 0.69786416 -4.0769181 2.4701563 -514.56032 0 569800 -514.56032 -514.56032 0.31575197 0.38562079 0.30055542 0.26107971 -514.56032 0 569900 -514.56032 -514.56032 0.13312476 -0.065615056 0.030875846 0.43411349 -514.56032 0 570000 -514.56032 -514.56032 0.10366315 0.14198124 0.1821657 -0.013157508 -514.56032 0 570100 -514.56032 -514.56032 -0.004330049 -0.044045613 0.031897924 -0.00084245765 -514.56032 0 570200 -514.56032 -514.56032 -0.00013644723 -0.00025583417 -0.00042491823 0.00027141071 -514.56032 0 570223 -514.56032 -514.56032 0.0016898764 0.0015220666 0.0018108069 0.0017367558 -514.56032 0 Loop time of 1.61864 on 1 procs for 879 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.550923522 -514.560319615 -514.560319615 Force two-norm initial, final = 1.08609 2.35598e-06 Force max component initial, final = 1.02675 1.43386e-06 Final line search alpha, max atom move = 1 1.43386e-06 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3608 | 1.3608 | 1.3608 | 0.0 | 84.07 Neigh | 0.10217 | 0.10217 | 0.10217 | 0.0 | 6.31 Comm | 0.040972 | 0.040972 | 0.040972 | 0.0 | 2.53 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.02 Modify | 0.0010297 | 0.0010297 | 0.0010297 | 0.0 | 0.06 Other | | 0.1134 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27918 ave 27918 max 27918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27918 Ave neighs/atom = 240.672 Neighbor list builds = 144 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 : 570223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570223 -514.73981 -514.73981 -495.7141 33.391793 -138.37497 -1382.1591 -514.73981 0 570300 -514.7491 -514.7491 -37.841125 2.4759486 6.8083011 -122.80763 -514.7491 0 570400 -514.74947 -514.74947 14.262058 29.684077 16.349164 -3.2470652 -514.74947 0 570500 -514.74947 -514.74947 -0.15286448 -0.65911383 -0.23570883 0.43622923 -514.74947 0 570600 -514.74947 -514.74947 -0.038857387 -0.29821267 0.22679442 -0.045153915 -514.74947 0 570700 -514.74947 -514.74947 -9.9702961e-05 -0.00082114817 0.00092164991 -0.00039961062 -514.74947 0 570800 -514.74947 -514.74947 -1.4180156e-06 -5.4387248e-06 1.3096989e-06 -1.2502078e-07 -514.74947 0 570900 -514.74947 -514.74947 -1.0341732e-07 -1.4228137e-07 -2.34903e-09 -1.6562156e-07 -514.74947 0 570931 -514.74947 -514.74947 -8.6182824e-08 2.4667257e-08 -1.2075999e-07 -1.6245574e-07 -514.74947 0 Loop time of 1.25396 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 = -514.739814829 -514.74947386 -514.74947386 Force two-norm initial, final = 1.15511 1.62368e-10 Force max component initial, final = 1.09435 1.28628e-10 Final line search alpha, max atom move = 1 1.28628e-10 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0578 | 1.0578 | 1.0578 | 0.0 | 84.36 Neigh | 0.077102 | 0.077102 | 0.077102 | 0.0 | 6.15 Comm | 0.031433 | 0.031433 | 0.031433 | 0.0 | 2.51 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.02 Modify | 0.00085092 | 0.00085092 | 0.00085092 | 0.0 | 0.07 Other | | 0.08653 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27918 ave 27918 max 27918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27918 Ave neighs/atom = 240.672 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 : 570931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570931 -514.94689 -514.94689 -455.14119 127.9797 -110.291 -1383.1123 -514.94689 0 571000 -514.95556 -514.95556 -38.952288 -26.616128 -123.06486 32.824127 -514.95556 0 571100 -514.95571 -514.95571 -0.86082189 -2.086729 0.61377243 -1.1095091 -514.95571 0 571200 -514.95571 -514.95571 1.0539068 0.60179928 3.4086445 -0.84872356 -514.95571 0 571300 -514.95571 -514.95571 -3.29053 5.2059166 -2.0554615 -13.022045 -514.95571 0 571400 -514.95571 -514.95571 0.070035567 0.067837315 0.021837845 0.12043154 -514.95571 0 571500 -514.95571 -514.95571 0.033807553 0.0045473179 -0.015817088 0.11269243 -514.95571 0 571600 -514.95571 -514.95571 0.00081850165 0.00045904254 0.0018141537 0.0001823087 -514.95571 0 571700 -514.95571 -514.95571 1.1987605e-07 2.4252583e-07 8.4972701e-09 1.0860507e-07 -514.95571 0 571771 -514.95571 -514.95571 3.2052135e-08 4.5662996e-08 2.7194936e-08 2.3298472e-08 -514.95571 0 Loop time of 1.49675 on 1 procs for 840 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.946886046 -514.955711866 -514.955711866 Force two-norm initial, final = 1.1582 8.5265e-11 Force max component initial, final = 1.09434 3.61026e-11 Final line search alpha, max atom move = 1 3.61026e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.294 | 1.294 | 1.294 | 0.0 | 86.45 Neigh | 0.058022 | 0.058022 | 0.058022 | 0.0 | 3.88 Comm | 0.036362 | 0.036362 | 0.036362 | 0.0 | 2.43 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.00098896 | 0.00098896 | 0.00098896 | 0.0 | 0.07 Other | | 0.1072 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27926 ave 27926 max 27926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27926 Ave neighs/atom = 240.741 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 : 571771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571771 -515.15903 -515.15903 -396.36479 184.3565 -68.915092 -1304.5358 -515.15903 0 571800 -515.16571 -515.16571 -51.764374 -101.99189 -177.27013 123.96891 -515.16571 0 571900 -515.16627 -515.16627 -32.031393 -66.669241 -31.702253 2.2773146 -515.16627 0 572000 -515.1663 -515.1663 10.59409 14.092029 16.499071 1.1911694 -515.1663 0 572100 -515.16631 -515.16631 -0.52529112 3.5799611 -4.8406313 -0.31520317 -515.16631 0 572200 -515.16631 -515.16631 -0.22146692 -0.49724822 0.22624335 -0.3933959 -515.16631 0 572300 -515.16631 -515.16631 -0.0075239774 -0.0049017788 -0.0062736991 -0.011396454 -515.16631 0 572340 -515.16631 -515.16631 -0.010820009 -0.024741277 -0.0086106362 0.00089188682 -515.16631 0 Loop time of 1.05962 on 1 procs for 569 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 = -515.159033976 -515.16631079 -515.16631079 Force two-norm initial, final = 1.09689 2.1e-05 Force max component initial, final = 1.03158 1.95518e-05 Final line search alpha, max atom move = 1 1.95518e-05 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87309 | 0.87309 | 0.87309 | 0.0 | 82.40 Neigh | 0.086473 | 0.086473 | 0.086473 | 0.0 | 8.16 Comm | 0.027676 | 0.027676 | 0.027676 | 0.0 | 2.61 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.07 Other | | 0.07147 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27924 ave 27924 max 27924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27924 Ave neighs/atom = 240.724 Neighbor list builds = 120 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 : 572340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572340 -515.36195 -515.36195 -331.29076 186.96749 -15.73994 -1165.0998 -515.36195 0 572400 -515.36721 -515.36721 25.18315 -44.042391 140.66347 -21.071626 -515.36721 0 572500 -515.3674 -515.3674 1.4734101 2.5914865 4.6635764 -2.8348325 -515.3674 0 572600 -515.3674 -515.3674 -1.509178 -1.2632522 -3.0576828 -0.20659893 -515.3674 0 572700 -515.3674 -515.3674 2.4032474 3.4032108 1.4063026 2.4002287 -515.3674 0 572800 -515.3674 -515.3674 0.0073306333 0.036761141 0.050185831 -0.064955072 -515.3674 0 572900 -515.3674 -515.3674 0.00074667721 0.00089108792 0.00041335546 0.00093558826 -515.3674 0 573000 -515.3674 -515.3674 7.7344805e-05 -0.0002488629 0.00030767516 0.00017322215 -515.3674 0 573100 -515.3674 -515.3674 2.4755636e-07 6.1693671e-07 5.8503313e-07 -4.5930076e-07 -515.3674 0 573186 -515.3674 -515.3674 2.0381686e-08 9.2529182e-09 1.4812411e-08 3.7079728e-08 -515.3674 0 Loop time of 1.51254 on 1 procs for 846 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.36194691 -515.367398597 -515.367398597 Force two-norm initial, final = 0.981716 3.59584e-11 Force max component initial, final = 0.920906 2.93125e-11 Final line search alpha, max atom move = 1 2.93125e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3086 | 1.3086 | 1.3086 | 0.0 | 86.52 Neigh | 0.057846 | 0.057846 | 0.057846 | 0.0 | 3.82 Comm | 0.036739 | 0.036739 | 0.036739 | 0.0 | 2.43 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00098586 | 0.00098586 | 0.00098586 | 0.0 | 0.07 Other | | 0.1081 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27948 ave 27948 max 27948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27948 Ave neighs/atom = 240.931 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 : 573186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573186 -515.54216 -515.54216 -268.3418 132.00818 46.859894 -983.89348 -515.54216 0 573200 -515.5452 -515.5452 106.25806 172.2821 -69.509919 216.00199 -515.5452 0 573300 -515.5458 -515.5458 15.819409 8.5154923 -4.0960451 43.038779 -515.5458 0 573400 -515.54584 -515.54584 -7.9542793 -10.987103 -5.7631457 -7.1125896 -515.54584 0 573500 -515.54584 -515.54584 -1.7189089 -2.1994206 0.87252999 -3.8298362 -515.54584 0 573600 -515.54584 -515.54584 0.14043097 0.19252879 0.11906527 0.10969887 -515.54584 0 573700 -515.54584 -515.54584 -0.0010964336 -0.0005338946 -0.00076568298 -0.0019897231 -515.54584 0 573800 -515.54584 -515.54584 3.0678053e-06 -5.3598004e-05 2.0382335e-05 4.2419085e-05 -515.54584 0 573900 -515.54584 -515.54584 4.1880401e-08 8.9551744e-08 -1.3599295e-07 1.7208241e-07 -515.54584 0 573932 -515.54584 -515.54584 -6.2312984e-08 -1.1385415e-07 -8.0118732e-08 7.0339313e-09 -515.54584 0 Loop time of 1.33871 on 1 procs for 746 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.542156219 -515.545837763 -515.545837763 Force two-norm initial, final = 0.827307 1.13371e-10 Force max component initial, final = 0.77742 8.99254e-11 Final line search alpha, max atom move = 1 8.99254e-11 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1354 | 1.1354 | 1.1354 | 0.0 | 84.81 Neigh | 0.075631 | 0.075631 | 0.075631 | 0.0 | 5.65 Comm | 0.033407 | 0.033407 | 0.033407 | 0.0 | 2.50 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.00091386 | 0.00091386 | 0.00091386 | 0.0 | 0.07 Other | | 0.09317 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5509 ave 5509 max 5509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27961 ave 27961 max 27961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27961 Ave neighs/atom = 241.043 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 : 573932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573932 -515.68856 -515.68856 -209.62598 28.044511 116.79833 -773.72079 -515.68856 0 574000 -515.69071 -515.69071 7.7585634 2.8845437 13.172934 7.2182122 -515.69071 0 574100 -515.69073 -515.69073 -1.6483034 -2.4246683 -5.027439 2.507197 -515.69073 0 574200 -515.69074 -515.69074 -0.080899921 -0.37169778 -0.32376979 0.45276781 -515.69074 0 574300 -515.69074 -515.69074 -0.027915838 0.010292451 -0.02158617 -0.072453796 -515.69074 0 574400 -515.69074 -515.69074 -5.2875188e-05 -5.5327616e-05 -5.6123462e-05 -4.7174487e-05 -515.69074 0 574500 -515.69074 -515.69074 -1.8799557e-07 -2.594392e-07 -2.557006e-07 -4.8846899e-08 -515.69074 0 574513 -515.69074 -515.69074 3.3400754e-08 1.6629772e-07 -1.292146e-07 6.3119133e-08 -515.69074 0 Loop time of 1.0201 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 = -515.688562875 -515.690735009 -515.690735009 Force two-norm initial, final = 0.651745 2.81534e-10 Force max component initial, final = 0.611206 1.31334e-10 Final line search alpha, max atom move = 1 1.31334e-10 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8919 | 0.8919 | 0.8919 | 0.0 | 87.43 Neigh | 0.029258 | 0.029258 | 0.029258 | 0.0 | 2.87 Comm | 0.02455 | 0.02455 | 0.02455 | 0.0 | 2.41 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.06 Other | | 0.07361 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27959 ave 27959 max 27959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27959 Ave neighs/atom = 241.026 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 : 574513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574513 -515.79352 -515.79352 -155.05191 -107.27475 190.77203 -548.653 -515.79352 0 574600 -515.79455 -515.79455 8.5317324 11.250206 7.6274936 6.7174977 -515.79455 0 574700 -515.79457 -515.79457 -0.12197004 0.62227165 0.24965017 -1.237832 -515.79457 0 574800 -515.79457 -515.79457 -0.27120069 0.30304241 -0.31407471 -0.80256976 -515.79457 0 574900 -515.79457 -515.79457 -0.017506503 0.14275852 -0.055015469 -0.14026256 -515.79457 0 575000 -515.79457 -515.79457 0.0034662655 -0.012316158 0.013098815 0.0096161402 -515.79457 0 575053 -515.79457 -515.79457 -0.00026089513 1.7097423e-05 0.00021063217 -0.001010415 -515.79457 0 Loop time of 0.931226 on 1 procs for 540 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.793515061 -515.794568597 -515.794568597 Force two-norm initial, final = 0.488634 1.80227e-06 Force max component initial, final = 0.43334 7.98123e-07 Final line search alpha, max atom move = 1 7.98123e-07 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7964 | 0.7964 | 0.7964 | 0.0 | 85.52 Neigh | 0.046955 | 0.046955 | 0.046955 | 0.0 | 5.04 Comm | 0.023155 | 0.023155 | 0.023155 | 0.0 | 2.49 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.07 Other | | 0.06399 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27986 ave 27986 max 27986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27986 Ave neighs/atom = 241.259 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 : 575053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575053 -515.85349 -515.85349 -104.0236 -251.93797 263.0787 -323.21154 -515.85349 0 575100 -515.85384 -515.85384 0.49192318 0.55146321 0.33182502 0.59248131 -515.85384 0 575200 -515.85386 -515.85386 0.0036441381 0.011583881 -0.11852926 0.11787779 -515.85386 0 575300 -515.85386 -515.85386 -0.19219508 0.23620292 -0.91743798 0.10464982 -515.85386 0 575400 -515.85386 -515.85386 -0.11113786 -0.12521404 -0.063126098 -0.14507345 -515.85386 0 575500 -515.85386 -515.85386 0.024952727 0.018521711 0.031883618 0.024452853 -515.85386 0 575600 -515.85386 -515.85386 -2.6418526e-05 8.9442199e-05 -0.00023254807 6.3850296e-05 -515.85386 0 575637 -515.85386 -515.85386 -7.5494251e-06 -1.2025722e-05 -2.8944402e-05 1.8321849e-05 -515.85386 0 Loop time of 1.03349 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 = -515.853487288 -515.853858409 -515.853858409 Force two-norm initial, final = 0.393699 3.42808e-08 Force max component initial, final = 0.255252 2.28538e-08 Final line search alpha, max atom move = 1 2.28538e-08 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91331 | 0.91331 | 0.91331 | 0.0 | 88.37 Neigh | 0.017966 | 0.017966 | 0.017966 | 0.0 | 1.74 Comm | 0.024847 | 0.024847 | 0.024847 | 0.0 | 2.40 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.07 Other | | 0.07653 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27950 ave 27950 max 27950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27950 Ave neighs/atom = 240.948 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 : 575637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575637 -515.86916 -515.86916 -57.736918 -386.14189 324.34522 -111.41407 -515.86916 0 575700 -515.86925 -515.86925 -1.1237514 -1.4016044 -3.107238 1.1375882 -515.86925 0 575800 -515.86925 -515.86925 1.5416595 0.5084233 1.951084 2.1654712 -515.86925 0 575900 -515.86925 -515.86925 -0.33854458 0.12430341 -1.1505036 0.010566421 -515.86925 0 576000 -515.86925 -515.86925 -0.081782012 -0.12476977 0.090707244 -0.21128351 -515.86925 0 576054 -515.86925 -515.86925 0.0089806926 0.020413124 -0.0081448582 0.014673812 -515.86925 0 Loop time of 0.722628 on 1 procs for 417 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.869160967 -515.869251539 -515.869251539 Force two-norm initial, final = 0.40882 2.44846e-05 Force max component initial, final = 0.30493 1.61222e-05 Final line search alpha, max atom move = 1 1.61222e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63915 | 0.63915 | 0.63915 | 0.0 | 88.45 Neigh | 0.012705 | 0.012705 | 0.012705 | 0.0 | 1.76 Comm | 0.01703 | 0.01703 | 0.01703 | 0.0 | 2.36 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.07 Other | | 0.05316 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27940 ave 27940 max 27940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27940 Ave neighs/atom = 240.862 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 : 576054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576054 -515.84498 -515.84498 -15.17797 -490.59277 368.53625 76.522611 -515.84498 0 576100 -515.84509 -515.84509 -0.21287414 -8.2608064 4.9578973 2.6642867 -515.84509 0 576200 -515.84509 -515.84509 -0.023879614 1.224475 -1.4439912 0.14787735 -515.84509 0 576300 -515.84509 -515.84509 -0.040530909 0.085946899 -0.10784786 -0.099691769 -515.84509 0 576400 -515.84509 -515.84509 -0.062327127 -0.083945673 -0.0017841788 -0.10125153 -515.84509 0 576500 -515.84509 -515.84509 -0.00047287811 -0.0004888363 -0.00045954881 -0.00047024922 -515.84509 0 576600 -515.84509 -515.84509 -3.489456e-07 -9.6004385e-06 -4.7603143e-06 1.3313916e-05 -515.84509 0 576700 -515.84509 -515.84509 -2.8915446e-08 4.6165534e-08 -1.120715e-07 -2.084037e-08 -515.84509 0 576721 -515.84509 -515.84509 2.8914389e-08 -4.3165992e-09 2.3374847e-08 6.768492e-08 -515.84509 0 Loop time of 1.17331 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 = -515.844979277 -515.845094438 -515.845094438 Force two-norm initial, final = 0.489329 5.94305e-11 Force max component initial, final = 0.3874 5.34457e-11 Final line search alpha, max atom move = 1 5.34457e-11 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0513 | 1.0513 | 1.0513 | 0.0 | 89.60 Neigh | 0.0057964 | 0.0057964 | 0.0057964 | 0.0 | 0.49 Comm | 0.027236 | 0.027236 | 0.027236 | 0.0 | 2.32 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.00086522 | 0.00086522 | 0.00086522 | 0.0 | 0.07 Other | | 0.08788 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27900 ave 27900 max 27900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27900 Ave neighs/atom = 240.517 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 576721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576721 -515.78835 -515.78835 25.357368 -550.20758 392.3277 233.95198 -515.78835 0 576800 -515.78868 -515.78868 -1.225087 -0.38534639 -2.5216844 -0.76823031 -515.78868 0 576900 -515.78868 -515.78868 0.49639995 0.12510013 1.1415471 0.22255262 -515.78868 0 577000 -515.78868 -515.78868 0.0013511506 -0.033237573 -0.12462464 0.16191566 -515.78868 0 577100 -515.78868 -515.78868 0.00059948851 0.0028995938 0.002372672 -0.0034738002 -515.78868 0 577200 -515.78868 -515.78868 2.7374793e-06 3.049923e-06 2.8236583e-06 2.3388566e-06 -515.78868 0 577257 -515.78868 -515.78868 1.1785257e-08 3.425859e-08 1.615809e-08 -1.5060908e-08 -515.78868 0 Loop time of 0.913359 on 1 procs for 536 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.788354495 -515.788676386 -515.788676386 Force two-norm initial, final = 0.569438 4.16669e-11 Force max component initial, final = 0.434473 2.70603e-11 Final line search alpha, max atom move = 1 2.70603e-11 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81594 | 0.81594 | 0.81594 | 0.0 | 89.33 Neigh | 0.008095 | 0.008095 | 0.008095 | 0.0 | 0.89 Comm | 0.02133 | 0.02133 | 0.02133 | 0.0 | 2.34 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.07 Other | | 0.06725 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27864 ave 27864 max 27864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27864 Ave neighs/atom = 240.207 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 577257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577257 -515.70867 -515.70867 65.451209 -556.37988 394.3181 358.41541 -515.70867 0 577300 -515.70924 -515.70924 -10.089019 -31.532492 -0.38779433 1.653228 -515.70924 0 577400 -515.70927 -515.70927 0.11924915 0.026865131 0.29449508 0.036387233 -515.70927 0 577500 -515.70927 -515.70927 -0.22665627 -0.33828381 -0.14451341 -0.19717159 -515.70927 0 577600 -515.70927 -515.70927 0.1408433 0.13912578 0.13384495 0.14955916 -515.70927 0 577700 -515.70927 -515.70927 -3.3158691e-05 -3.6411808e-05 -3.9585758e-05 -2.3478508e-05 -515.70927 0 577800 -515.70927 -515.70927 -1.1577357e-07 -5.7870872e-08 -1.1939801e-07 -1.7005183e-07 -515.70927 0 577839 -515.70927 -515.70927 1.6934939e-08 4.4604678e-09 1.6588375e-08 2.9755974e-08 -515.70927 0 Loop time of 1.0048 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 = -515.708673095 -515.709265188 -515.709265188 Force two-norm initial, final = 0.617497 3.53187e-11 Force max component initial, final = 0.439357 2.34955e-11 Final line search alpha, max atom move = 1 2.34955e-11 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88174 | 0.88174 | 0.88174 | 0.0 | 87.75 Neigh | 0.025612 | 0.025612 | 0.025612 | 0.0 | 2.55 Comm | 0.024532 | 0.024532 | 0.024532 | 0.0 | 2.44 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.07 Other | | 0.07207 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27892 ave 27892 max 27892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27892 Ave neighs/atom = 240.448 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 : 577839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577839 -515.61625 -515.61625 106.7761 -507.10101 375.25169 452.17762 -515.61625 0 577900 -515.61706 -515.61706 -26.478348 2.5645429 -37.36373 -44.635858 -515.61706 0 578000 -515.61708 -515.61708 2.2256703 0.18256694 6.3506681 0.14377575 -515.61708 0 578100 -515.61708 -515.61708 0.19979053 1.0113978 -2.8055392 2.393513 -515.61708 0 578200 -515.61708 -515.61708 -2.0524022 -1.6462766 -2.4605667 -2.0503634 -515.61708 0 578300 -515.61708 -515.61708 -0.61466038 -0.50922143 -0.64062083 -0.69413887 -515.61708 0 578400 -515.61708 -515.61708 -0.007983889 -0.0096887939 -0.010464483 -0.00379839 -515.61708 0 578500 -515.61708 -515.61708 -0.00013513391 -0.00026791299 0.00018031353 -0.00031780228 -515.61708 0 578600 -515.61708 -515.61708 6.0670084e-09 1.2524603e-07 -8.5911308e-08 -2.1133697e-08 -515.61708 0 578654 -515.61708 -515.61708 2.5598575e-08 -6.9458251e-09 -3.8459138e-08 1.2220069e-07 -515.61708 0 Loop time of 1.44384 on 1 procs for 815 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.616248502 -515.617083399 -515.617083399 Force two-norm initial, final = 0.625961 1.02001e-10 Force max component initial, final = 0.400464 9.64956e-11 Final line search alpha, max atom move = 1 9.64956e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2478 | 1.2478 | 1.2478 | 0.0 | 86.42 Neigh | 0.056056 | 0.056056 | 0.056056 | 0.0 | 3.88 Comm | 0.035714 | 0.035714 | 0.035714 | 0.0 | 2.47 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.01 Modify | 0.0010097 | 0.0010097 | 0.0010097 | 0.0 | 0.07 Other | | 0.1031 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27900 ave 27900 max 27900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27900 Ave neighs/atom = 240.517 Neighbor list builds = 80 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 : 578654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578654 -515.52133 -515.52133 147.98869 -409.34616 337.54252 515.76971 -515.52133 0 578700 -515.52228 -515.52228 -10.76823 1.721791 -2.2343741 -31.792108 -515.52228 0 578800 -515.52232 -515.52232 0.10052162 0.54329309 1.3479866 -1.5897149 -515.52232 0 578900 -515.52232 -515.52232 0.73926115 0.63179139 0.46367073 1.1223213 -515.52232 0 579000 -515.52232 -515.52232 -0.067012562 -0.062186564 0.057719829 -0.19657095 -515.52232 0 579084 -515.52232 -515.52232 0.0034553889 0.0036611069 0.0045428172 0.0021622425 -515.52232 0 Loop time of 0.769658 on 1 procs for 430 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.521334955 -515.522321909 -515.522321909 Force two-norm initial, final = 0.600047 8.38084e-06 Force max component initial, final = 0.407345 3.58783e-06 Final line search alpha, max atom move = 1 3.58783e-06 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64936 | 0.64936 | 0.64936 | 0.0 | 84.37 Neigh | 0.046997 | 0.046997 | 0.046997 | 0.0 | 6.11 Comm | 0.019433 | 0.019433 | 0.019433 | 0.0 | 2.52 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.07 Other | | 0.05322 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27945 ave 27945 max 27945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27945 Ave neighs/atom = 240.905 Neighbor list builds = 71 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 579084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579084 -515.43315 -515.43315 181.04397 -282.72891 284.68339 541.17743 -515.43315 0 579100 -515.43396 -515.43396 10.546728 3.3527275 11.645328 16.64213 -515.43396 0 579200 -515.43414 -515.43414 4.1503672 2.9707575 6.4924367 2.9879074 -515.43414 0 579300 -515.43414 -515.43414 0.66503062 0.80058487 1.0457496 0.14875742 -515.43414 0 579400 -515.43414 -515.43414 1.0102097 1.3241948 1.3145358 0.39189848 -515.43414 0 579500 -515.43414 -515.43414 -0.0038291225 0.053825772 0.015936681 -0.08124982 -515.43414 0 579600 -515.43414 -515.43414 0.0065706771 0.0075643509 -0.00086494322 0.013012623 -515.43414 0 579636 -515.43414 -515.43414 0.0006614404 0.0028084687 0.011751302 -0.012575449 -515.43414 0 Loop time of 1.00899 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 = -515.433145005 -515.434142747 -515.434142747 Force two-norm initial, final = 0.548492 1.46647e-05 Force max component initial, final = 0.427463 9.93252e-06 Final line search alpha, max atom move = 1 9.93252e-06 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87838 | 0.87838 | 0.87838 | 0.0 | 87.06 Neigh | 0.031019 | 0.031019 | 0.031019 | 0.0 | 3.07 Comm | 0.024436 | 0.024436 | 0.024436 | 0.0 | 2.42 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.07 Other | | 0.07429 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27973 ave 27973 max 27973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27973 Ave neighs/atom = 241.147 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 : 579636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579636 -515.35905 -515.35905 192.40535 -162.96794 220.45676 519.72724 -515.35905 0 579700 -515.35988 -515.35988 21.837103 47.626191 -5.5586723 23.443791 -515.35988 0 579800 -515.35989 -515.35989 1.167549 0.58788775 -1.2030824 4.1178416 -515.35989 0 579900 -515.35989 -515.35989 0.024102412 -0.77535986 -0.19665217 1.0443193 -515.35989 0 580000 -515.35989 -515.35989 0.35601848 -0.25833618 -0.58734815 1.9137398 -515.35989 0 580100 -515.35989 -515.35989 0.024335608 0.021540902 0.032635394 0.018830528 -515.35989 0 580163 -515.35989 -515.35989 -1.1012665e-05 -6.7953155e-05 6.3071378e-06 2.8608021e-05 -515.35989 0 Loop time of 0.939497 on 1 procs for 527 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.35904607 -515.359890788 -515.359890788 Force two-norm initial, final = 0.478762 1.7063e-07 Force max component initial, final = 0.41058 5.36946e-08 Final line search alpha, max atom move = 1 5.36946e-08 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81102 | 0.81102 | 0.81102 | 0.0 | 86.32 Neigh | 0.037185 | 0.037185 | 0.037185 | 0.0 | 3.96 Comm | 0.022974 | 0.022974 | 0.022974 | 0.0 | 2.45 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 0.07 Other | | 0.06754 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27949 ave 27949 max 27949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27949 Ave neighs/atom = 240.94 Neighbor list builds = 51 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 : 580163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580163 -515.30426 -515.30426 176.39955 -73.575489 149.0873 453.68683 -515.30426 0 580200 -515.30479 -515.30479 -1.196923 -11.992978 1.6349329 6.7672757 -515.30479 0 580300 -515.30483 -515.30483 0.072020294 -0.30160485 0.33306665 0.18459909 -515.30483 0 580400 -515.30483 -515.30483 -0.028286161 -0.055294158 -0.096784048 0.067219724 -515.30483 0 580440 -515.30483 -515.30483 0.00038222747 -0.0030644829 0.00090938758 0.0033017777 -515.30483 0 Loop time of 0.47552 on 1 procs for 277 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.304262292 -515.30483399 -515.30483399 Force two-norm initial, final = 0.39229 6.27723e-06 Force max component initial, final = 0.358465 2.60873e-06 Final line search alpha, max atom move = 1 2.60873e-06 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41024 | 0.41024 | 0.41024 | 0.0 | 86.27 Neigh | 0.019874 | 0.019874 | 0.019874 | 0.0 | 4.18 Comm | 0.011692 | 0.011692 | 0.011692 | 0.0 | 2.46 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.01 Modify | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.07 Other | | 0.03333 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27947 ave 27947 max 27947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27947 Ave neighs/atom = 240.922 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 : 580440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580440 -515.27184 -515.27184 135.03019 -19.345431 74.016001 350.42001 -515.27184 0 580500 -515.27211 -515.27211 -29.293365 -26.721476 -2.0088454 -59.149774 -515.27211 0 580600 -515.27212 -515.27212 5.0281509 2.4370738 3.8615413 8.7858376 -515.27212 0 580700 -515.27212 -515.27212 0.35501466 0.65104954 0.21867956 0.19531489 -515.27212 0 580800 -515.27212 -515.27212 -0.0014924866 -0.0019938316 -0.00022039433 -0.0022632337 -515.27212 0 580900 -515.27212 -515.27212 1.3478695e-07 -6.4711582e-07 -6.209623e-07 1.672439e-06 -515.27212 0 581000 -515.27212 -515.27212 1.082614e-08 1.8645858e-08 -1.7180353e-08 3.1012915e-08 -515.27212 0 581020 -515.27212 -515.27212 -2.2375671e-10 -9.8143621e-09 -6.8386549e-09 1.5981747e-08 -515.27212 0 Loop time of 1.01123 on 1 procs for 580 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.271843211 -515.272121389 -515.272121389 Force two-norm initial, final = 0.288832 1.68275e-11 Force max component initial, final = 0.276913 1.2629e-11 Final line search alpha, max atom move = 1 1.2629e-11 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88199 | 0.88199 | 0.88199 | 0.0 | 87.22 Neigh | 0.031009 | 0.031009 | 0.031009 | 0.0 | 3.07 Comm | 0.024525 | 0.024525 | 0.024525 | 0.0 | 2.43 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.07 Other | | 0.07289 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27931 ave 27931 max 27931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27931 Ave neighs/atom = 240.784 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 : 581020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581020 -515.26302 -515.26302 72.179484 1.6402562 -2.5780284 217.47622 -515.26302 0 581100 -515.26309 -515.26309 -3.4782266 0.72633077 -6.8123215 -4.3486891 -515.26309 0 581200 -515.2631 -515.2631 -0.17265278 0.90367587 -1.318959 -0.10267521 -515.2631 0 581300 -515.2631 -515.2631 -0.1837744 0.15788931 -0.72963445 0.020421961 -515.2631 0 581400 -515.2631 -515.2631 -0.027024531 -0.062338764 0.0005760988 -0.019310928 -515.2631 0 581500 -515.2631 -515.2631 0.00021669907 -0.0015445641 -0.0038671175 0.0060617789 -515.2631 0 581585 -515.2631 -515.2631 -2.3477915e-05 -4.5322845e-05 3.4377674e-05 -5.9488575e-05 -515.2631 0 Loop time of 0.960605 on 1 procs for 565 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.263020757 -515.263095615 -515.263095615 Force two-norm initial, final = 0.173362 6.65729e-08 Force max component initial, final = 0.171876 4.70138e-08 Final line search alpha, max atom move = 1 4.70138e-08 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85316 | 0.85316 | 0.85316 | 0.0 | 88.82 Neigh | 0.013833 | 0.013833 | 0.013833 | 0.0 | 1.44 Comm | 0.022491 | 0.022491 | 0.022491 | 0.0 | 2.34 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.07 Other | | 0.07033 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27929 ave 27929 max 27929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27929 Ave neighs/atom = 240.767 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 : 581585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581585 -515.2776 -515.2776 3.9550954 18.379629 -76.844751 70.330409 -515.2776 0 581600 -515.27764 -515.27764 -0.96595205 0.31649781 -3.0105329 -0.20382107 -515.27764 0 581700 -515.27764 -515.27764 -1.2790639 -1.8408021 -0.72087387 -1.2755157 -515.27764 0 581800 -515.27764 -515.27764 -0.0029709282 0.0090363019 -0.019461046 0.0015119593 -515.27764 0 581860 -515.27764 -515.27764 -0.0002766188 0.0012667771 -0.0030940973 0.00099746379 -515.27764 0 Loop time of 0.475001 on 1 procs for 275 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.277600761 -515.277644645 -515.277644645 Force two-norm initial, final = 0.0914942 3.82817e-06 Force max component initial, final = 0.0607353 2.44554e-06 Final line search alpha, max atom move = 1 2.44554e-06 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42106 | 0.42106 | 0.42106 | 0.0 | 88.64 Neigh | 0.0073133 | 0.0073133 | 0.0073133 | 0.0 | 1.54 Comm | 0.011253 | 0.011253 | 0.011253 | 0.0 | 2.37 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00035954 | 0.00035954 | 0.00035954 | 0.0 | 0.08 Other | | 0.03495 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27939 ave 27939 max 27939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27939 Ave neighs/atom = 240.853 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 : 581860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581860 -515.31417 -515.31417 -52.434168 59.527538 -145.95261 -70.877435 -515.31417 0 581900 -515.31434 -515.31434 -2.3458419 6.2036441 -7.8726541 -5.3685156 -515.31434 0 582000 -515.31435 -515.31435 0.31168251 -0.86632445 1.0899338 0.71143816 -515.31435 0 582100 -515.31435 -515.31435 -0.56578304 0.038084282 -1.2179971 -0.51743631 -515.31435 0 582200 -515.31435 -515.31435 -0.45886195 -0.86057687 -0.0125734 -0.50343559 -515.31435 0 582235 -515.31435 -515.31435 0.032403027 0.045722285 0.031407169 0.020079627 -515.31435 0 Loop time of 0.650192 on 1 procs for 375 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.314166029 -515.314348372 -515.314348372 Force two-norm initial, final = 0.154184 9.90732e-05 Force max component initial, final = 0.115355 3.61345e-05 Final line search alpha, max atom move = 1 3.61345e-05 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57641 | 0.57641 | 0.57641 | 0.0 | 88.65 Neigh | 0.0092852 | 0.0092852 | 0.0092852 | 0.0 | 1.43 Comm | 0.015593 | 0.015593 | 0.015593 | 0.0 | 2.40 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00046062 | 0.00046062 | 0.00046062 | 0.0 | 0.07 Other | | 0.04835 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27943 ave 27943 max 27943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27943 Ave neighs/atom = 240.888 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 : 582235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582235 -515.3699 -515.3699 -91.199072 129.58914 -209.92509 -193.26126 -515.3699 0 582300 -515.37031 -515.37031 -0.8290413 0.25155421 -2.2872781 -0.45139998 -515.37031 0 582400 -515.37031 -515.37031 0.6221968 0.80827067 0.68850867 0.36981106 -515.37031 0 582500 -515.37031 -515.37031 -0.54587382 0.17227891 -1.3964739 -0.4134265 -515.37031 0 582600 -515.37031 -515.37031 -0.13752825 -0.033116385 -0.23696744 -0.14250092 -515.37031 0 582607 -515.37031 -515.37031 0.034574058 0.094093513 0.089617139 -0.079988478 -515.37031 0 Loop time of 0.635064 on 1 procs for 372 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.369895712 -515.370309751 -515.370309751 Force two-norm initial, final = 0.267133 0.000120938 Force max component initial, final = 0.165908 7.43532e-05 Final line search alpha, max atom move = 1 7.43532e-05 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55568 | 0.55568 | 0.55568 | 0.0 | 87.50 Neigh | 0.017817 | 0.017817 | 0.017817 | 0.0 | 2.81 Comm | 0.015202 | 0.015202 | 0.015202 | 0.0 | 2.39 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.07 Other | | 0.04586 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27972 ave 27972 max 27972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27972 Ave neighs/atom = 241.138 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 582607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582607 -515.44034 -515.44034 -108.62961 229.20215 -267.56612 -287.52485 -515.44034 0 582700 -515.44097 -515.44097 -10.687171 -5.0580039 -9.8297027 -17.173806 -515.44097 0 582800 -515.44098 -515.44098 0.65989969 -0.17239436 1.9452704 0.20682304 -515.44098 0 582900 -515.44098 -515.44098 0.33379284 -0.65984707 0.66349755 0.99772803 -515.44098 0 583000 -515.44098 -515.44098 -0.020601767 -0.032607874 -0.024521636 -0.0046757899 -515.44098 0 583100 -515.44098 -515.44098 1.2756187e-05 -7.9636605e-05 -0.000159451 0.00027735617 -515.44098 0 583200 -515.44098 -515.44098 1.3931484e-05 1.7309162e-05 5.8153487e-06 1.866994e-05 -515.44098 0 583210 -515.44098 -515.44098 -7.0023376e-06 -3.2986553e-05 8.8146282e-06 3.1649116e-06 -515.44098 0 Loop time of 1.05504 on 1 procs for 603 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.440342308 -515.440976311 -515.440976311 Force two-norm initial, final = 0.378369 2.75613e-08 Force max component initial, final = 0.227216 2.6062e-08 Final line search alpha, max atom move = 1 2.6062e-08 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92836 | 0.92836 | 0.92836 | 0.0 | 87.99 Neigh | 0.02172 | 0.02172 | 0.02172 | 0.0 | 2.06 Comm | 0.026266 | 0.026266 | 0.026266 | 0.0 | 2.49 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 0.07 Other | | 0.07779 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27986 ave 27986 max 27986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27986 Ave neighs/atom = 241.259 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 : 583210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583210 -515.51928 -515.51928 -109.28334 334.9974 -316.64385 -346.20357 -515.51928 0 583300 -515.52003 -515.52003 7.6880673 18.838957 0.14330622 4.0819386 -515.52003 0 583400 -515.52004 -515.52004 -0.64965214 -2.2839253 -0.50313357 0.83810241 -515.52004 0 583500 -515.52004 -515.52004 -0.029018683 -0.017780542 -0.012260101 -0.057015406 -515.52004 0 583600 -515.52004 -515.52004 -0.056847571 0.028142299 -0.017453411 -0.1812316 -515.52004 0 583700 -515.52004 -515.52004 -8.5270321e-05 -0.00022944513 0.00010159183 -0.00012795766 -515.52004 0 583800 -515.52004 -515.52004 -1.0761774e-06 -1.1544028e-07 -2.5016768e-06 -6.1141529e-07 -515.52004 0 583819 -515.52004 -515.52004 2.9647817e-06 4.6497903e-06 2.1924779e-06 2.0520767e-06 -515.52004 0 Loop time of 1.06385 on 1 procs for 609 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.519279995 -515.520037826 -515.520037826 Force two-norm initial, final = 0.472348 4.39209e-09 Force max component initial, final = 0.273556 3.67308e-09 Final line search alpha, max atom move = 1 3.67308e-09 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92211 | 0.92211 | 0.92211 | 0.0 | 86.68 Neigh | 0.037103 | 0.037103 | 0.037103 | 0.0 | 3.49 Comm | 0.026106 | 0.026106 | 0.026106 | 0.0 | 2.45 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.07 Other | | 0.07763 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27986 ave 27986 max 27986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27986 Ave neighs/atom = 241.259 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 : 583819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583819 -515.59867 -515.59867 -95.821974 426.87129 -353.31015 -361.02706 -515.59867 0 583900 -515.59939 -515.59939 23.668887 -6.5675311 27.79067 49.783523 -515.59939 0 584000 -515.5994 -515.5994 2.9938415 4.8518645 1.2232507 2.9064094 -515.5994 0 584100 -515.5994 -515.5994 1.5450686 2.0014647 1.1110162 1.5227249 -515.5994 0 584200 -515.59941 -515.59941 -0.0045682131 0.025396746 -0.023922916 -0.015178469 -515.59941 0 584283 -515.59941 -515.59941 0.00030700154 0.0016211808 -0.0013507868 0.00065061062 -515.59941 0 Loop time of 0.830671 on 1 procs for 464 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.598671474 -515.599405093 -515.599405093 Force two-norm initial, final = 0.535819 2.24114e-06 Force max component initial, final = 0.337259 1.28045e-06 Final line search alpha, max atom move = 1 1.28045e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71084 | 0.71084 | 0.71084 | 0.0 | 85.57 Neigh | 0.038205 | 0.038205 | 0.038205 | 0.0 | 4.60 Comm | 0.020826 | 0.020826 | 0.020826 | 0.0 | 2.51 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.06 Other | | 0.06017 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27998 ave 27998 max 27998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27998 Ave neighs/atom = 241.362 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 : 584283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584283 -515.66912 -515.66912 -70.214264 490.25498 -373.88871 -327.00906 -515.66912 0 584300 -515.66961 -515.66961 20.162541 29.137408 5.5510737 25.799143 -515.66961 0 584400 -515.66968 -515.66968 -1.9967353 -1.1771373 -4.3685444 -0.4445243 -515.66968 0 584500 -515.66969 -515.66969 -0.77164091 -2.6350644 1.2635976 -0.94345589 -515.66969 0 584600 -515.66969 -515.66969 -0.17852569 -0.46840023 0.10104458 -0.16822142 -515.66969 0 584700 -515.66969 -515.66969 0.11866917 0.12205798 0.12213546 0.11181407 -515.66969 0 584792 -515.66969 -515.66969 -0.001022138 -0.0034300835 0.0013293265 -0.00096565711 -515.66969 0 Loop time of 0.903354 on 1 procs for 509 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 = -515.66912112 -515.669686954 -515.669686954 Force two-norm initial, final = 0.560193 3.02017e-06 Force max component initial, final = 0.387297 2.70886e-06 Final line search alpha, max atom move = 1 2.70886e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77686 | 0.77686 | 0.77686 | 0.0 | 86.00 Neigh | 0.037121 | 0.037121 | 0.037121 | 0.0 | 4.11 Comm | 0.022664 | 0.022664 | 0.022664 | 0.0 | 2.51 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.07 Other | | 0.06595 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28010 ave 28010 max 28010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28010 Ave neighs/atom = 241.466 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 : 584792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584792 -515.72071 -515.72071 -36.149592 512.02129 -375.47758 -244.99248 -515.72071 0 584800 -515.72095 -515.72095 -2.3517655 -18.919217 -11.232436 23.096357 -515.72095 0 584900 -515.72103 -515.72103 2.3392818 3.5394222 1.1668689 2.3115542 -515.72103 0 585000 -515.72103 -515.72103 1.2042123 2.3092614 1.9544445 -0.65106898 -515.72103 0 585100 -515.72103 -515.72103 -0.026746614 0.06739839 0.014596282 -0.16223452 -515.72103 0 585140 -515.72103 -515.72103 0.00063435766 0.024537412 -0.015270803 -0.0073635361 -515.72103 0 Loop time of 0.630811 on 1 procs for 348 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.720712137 -515.721034986 -515.721034986 Force two-norm initial, final = 0.541816 2.99051e-05 Force max component initial, final = 0.404461 1.93769e-05 Final line search alpha, max atom move = 1 1.93769e-05 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54109 | 0.54109 | 0.54109 | 0.0 | 85.78 Neigh | 0.027906 | 0.027906 | 0.027906 | 0.0 | 4.42 Comm | 0.015626 | 0.015626 | 0.015626 | 0.0 | 2.48 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.07 Other | | 0.04568 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27996 ave 27996 max 27996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27996 Ave neighs/atom = 241.345 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 : 585140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585140 -515.74409 -515.74409 2.2088313 484.2517 -356.73561 -120.88959 -515.74409 0 585200 -515.74421 -515.74421 1.0428988 7.1697869 -4.8701513 0.82906069 -515.74421 0 585300 -515.74421 -515.74421 0.28237524 1.9125256 -0.67127784 -0.39412208 -515.74421 0 585400 -515.74421 -515.74421 1.1205647 0.99023964 0.12998562 2.2414688 -515.74421 0 585500 -515.74421 -515.74421 1.1657794 0.54507943 0.73617728 2.2160816 -515.74421 0 585600 -515.74421 -515.74421 0.038396277 0.022411412 0.041309058 0.051468361 -515.74421 0 585700 -515.74421 -515.74421 0.00096981623 0.0009864168 0.00093024329 0.00099278859 -515.74421 0 585719 -515.74421 -515.74421 0.0030555587 0.0015073976 0.00072542141 0.0069338571 -515.74421 0 Loop time of 0.972947 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 = -515.744094953 -515.744214105 -515.744214105 Force two-norm initial, final = 0.485343 5.67979e-06 Force max component initial, final = 0.382507 5.47727e-06 Final line search alpha, max atom move = 1 5.47727e-06 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86955 | 0.86955 | 0.86955 | 0.0 | 89.37 Neigh | 0.0065036 | 0.0065036 | 0.0065036 | 0.0 | 0.67 Comm | 0.023446 | 0.023446 | 0.023446 | 0.0 | 2.41 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.07 Other | | 0.07263 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27977 ave 27977 max 27977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27977 Ave neighs/atom = 241.181 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 : 585719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585719 -515.73165 -515.73165 41.460078 406.82867 -318.20763 35.759197 -515.73165 0 585800 -515.73174 -515.73174 -1.5604158 -3.258675 -1.0398234 -0.38274913 -515.73174 0 585900 -515.73174 -515.73174 -0.44052744 0.42323142 -1.5125464 -0.23226733 -515.73174 0 586000 -515.73174 -515.73174 -0.54862863 0.23677815 -0.38891896 -1.4937451 -515.73174 0 586100 -515.73174 -515.73174 -0.24805376 -0.35819657 -0.073525813 -0.3124389 -515.73174 0 586200 -515.73174 -515.73174 0.0028585968 0.076354221 0.057604591 -0.12538302 -515.73174 0 586300 -515.73174 -515.73174 -0.00035083624 -0.00044219041 -0.00040244347 -0.00020787484 -515.73174 0 586335 -515.73174 -515.73174 4.7510163e-06 2.3129439e-05 3.1125991e-05 -4.0002381e-05 -515.73174 0 Loop time of 1.04333 on 1 procs for 616 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.731652955 -515.73173816 -515.73173816 Force two-norm initial, final = 0.410218 7.34199e-08 Force max component initial, final = 0.321348 3.15979e-08 Final line search alpha, max atom move = 1 3.15979e-08 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93439 | 0.93439 | 0.93439 | 0.0 | 89.56 Neigh | 0.0037899 | 0.0037899 | 0.0037899 | 0.0 | 0.36 Comm | 0.024523 | 0.024523 | 0.024523 | 0.0 | 2.35 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.07 Other | | 0.07975 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27985 ave 27985 max 27985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27985 Ave neighs/atom = 241.25 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 : 586335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586335 -515.67855 -515.67855 79.851424 288.62451 -262.61586 213.54562 -515.67855 0 586400 -515.67889 -515.67889 -0.66693165 -3.7900445 -0.5147032 2.3039527 -515.67889 0 586500 -515.67889 -515.67889 1.3940023 1.5399994 -1.719841 4.3618485 -515.67889 0 586600 -515.67889 -515.67889 -0.0044634762 -0.019422096 0.011375399 -0.0053437315 -515.67889 0 586700 -515.67889 -515.67889 -8.5453554e-05 -0.00051310724 0.00042725131 -0.00017050474 -515.67889 0 586800 -515.67889 -515.67889 1.9107072e-05 2.0557771e-05 1.835263e-05 1.8410813e-05 -515.67889 0 586900 -515.67889 -515.67889 -6.7569615e-09 6.4815076e-09 -2.6340084e-08 -4.1230824e-10 -515.67889 0 586933 -515.67889 -515.67889 -6.320457e-09 -1.4147905e-08 -1.0042795e-08 5.2293295e-09 -515.67889 0 Loop time of 1.00173 on 1 procs for 598 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.678554178 -515.678888773 -515.678888773 Force two-norm initial, final = 0.36201 1.64072e-11 Force max component initial, final = 0.227986 1.11751e-11 Final line search alpha, max atom move = 1 1.11751e-11 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88669 | 0.88669 | 0.88669 | 0.0 | 88.52 Neigh | 0.015584 | 0.015584 | 0.015584 | 0.0 | 1.56 Comm | 0.024049 | 0.024049 | 0.024049 | 0.0 | 2.40 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 0.07 Other | | 0.07455 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27986 ave 27986 max 27986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27986 Ave neighs/atom = 241.259 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 : 586933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586933 -515.58353 -515.58353 116.46142 144.77748 -196.11303 400.71981 -515.58353 0 587000 -515.58446 -515.58446 -1.3686097 -2.8799507 -18.010797 16.784918 -515.58446 0 587100 -515.58447 -515.58447 0.87682628 0.77185942 1.6104832 0.24813618 -515.58447 0 587200 -515.58447 -515.58447 -0.21633047 1.2069225 -0.90440955 -0.95150437 -515.58447 0 587300 -515.58447 -515.58447 -0.82139201 -1.1278683 -1.1026157 -0.23369198 -515.58447 0 587400 -515.58447 -515.58447 0.0096545614 0.0088984391 0.0089723212 0.011092924 -515.58447 0 587500 -515.58447 -515.58447 -7.9451426e-06 -1.5320191e-05 4.3187243e-06 -1.2833961e-05 -515.58447 0 587600 -515.58447 -515.58447 8.1043303e-08 -4.7228811e-08 1.2763254e-07 1.6272618e-07 -515.58447 0 587627 -515.58447 -515.58447 -2.2948878e-09 -8.2159098e-09 -3.9162882e-09 5.2475347e-09 -515.58447 0 Loop time of 1.1986 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 = -515.58353066 -515.584466549 -515.584466549 Force two-norm initial, final = 0.398095 1.53653e-11 Force max component initial, final = 0.316553 6.49084e-12 Final line search alpha, max atom move = 1 6.49084e-12 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0466 | 1.0466 | 1.0466 | 0.0 | 87.32 Neigh | 0.032724 | 0.032724 | 0.032724 | 0.0 | 2.73 Comm | 0.029213 | 0.029213 | 0.029213 | 0.0 | 2.44 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.02 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.07 Other | | 0.08902 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27960 ave 27960 max 27960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27960 Ave neighs/atom = 241.034 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 : 587627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587627 -515.4493 -515.4493 151.77168 -4.667114 -127.35761 587.33975 -515.4493 0 587700 -515.45118 -515.45118 0.68752853 6.288467 -1.8864495 -2.3394319 -515.45118 0 587800 -515.4512 -515.4512 -0.70175303 -1.2158264 -0.18704075 -0.70239191 -515.4512 0 587900 -515.4512 -515.4512 -0.69018434 -1.0705022 -0.20600692 -0.79404388 -515.4512 0 588000 -515.4512 -515.4512 0.034401549 -0.083754448 -0.065153323 0.25211242 -515.4512 0 588100 -515.4512 -515.4512 0.012946135 -0.0079555055 0.032519778 0.014274134 -515.4512 0 588170 -515.4512 -515.4512 0.0038284842 0.0053922879 0.0048455398 0.0012476249 -515.4512 0 Loop time of 0.953621 on 1 procs for 543 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.449300292 -515.451197601 -515.451197601 Force two-norm initial, final = 0.516183 6.46891e-06 Force max component initial, final = 0.464026 4.26116e-06 Final line search alpha, max atom move = 1 4.26116e-06 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82051 | 0.82051 | 0.82051 | 0.0 | 86.04 Neigh | 0.039 | 0.039 | 0.039 | 0.0 | 4.09 Comm | 0.023968 | 0.023968 | 0.023968 | 0.0 | 2.51 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.01 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.07 Other | | 0.06937 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27964 ave 27964 max 27964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27964 Ave neighs/atom = 241.069 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 : 588170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588170 -515.28251 -515.28251 191.28368 -133.13222 -60.720624 767.70388 -515.28251 0 588200 -515.28539 -515.28539 -68.359476 -105.77061 -48.513546 -50.794271 -515.28539 0 588300 -515.28567 -515.28567 3.9032666 -13.987104 32.615014 -6.9181103 -515.28567 0 588400 -515.28568 -515.28568 -3.0435507 -7.4901284 -1.3770689 -0.26345464 -515.28568 0 588500 -515.28568 -515.28568 0.22746551 2.1992105 -0.64213935 -0.87467458 -515.28568 0 588600 -515.28568 -515.28568 0.015580488 -0.0076108924 0.26929406 -0.2149417 -515.28568 0 588604 -515.28568 -515.28568 -0.001115002 -0.0016624525 -0.023658198 0.021975645 -515.28568 0 Loop time of 0.808439 on 1 procs for 434 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.282506679 -515.285683453 -515.285683453 Force two-norm initial, final = 0.667816 3.0575e-05 Force max component initial, final = 0.606621 1.86977e-05 Final line search alpha, max atom move = 1 1.86977e-05 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66637 | 0.66637 | 0.66637 | 0.0 | 82.43 Neigh | 0.06319 | 0.06319 | 0.06319 | 0.0 | 7.82 Comm | 0.021535 | 0.021535 | 0.021535 | 0.0 | 2.66 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.07 Other | | 0.05667 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27928 ave 27928 max 27928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27928 Ave neighs/atom = 240.759 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 : 588604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588604 -515.09315 -515.09315 237.21941 -218.93237 -0.50697675 931.09759 -515.09315 0 588700 -515.0978 -515.0978 24.809148 -2.0157748 62.164657 14.278563 -515.0978 0 588800 -515.09781 -515.09781 0.10514369 -0.32439713 0.66415835 -0.024330163 -515.09781 0 588900 -515.09781 -515.09781 -0.24222764 -0.19908246 -0.27796721 -0.24963323 -515.09781 0 589000 -515.09781 -515.09781 0.18530605 -0.014147645 0.4593931 0.11067271 -515.09781 0 589006 -515.09781 -515.09781 0.012879782 0.063197516 -0.022491752 -0.0020664175 -515.09781 0 Loop time of 0.716852 on 1 procs for 402 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.093149787 -515.097806832 -515.097806832 Force two-norm initial, final = 0.812298 7.26929e-05 Force max component initial, final = 0.735898 4.99736e-05 Final line search alpha, max atom move = 1 4.99736e-05 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60349 | 0.60349 | 0.60349 | 0.0 | 84.19 Neigh | 0.043321 | 0.043321 | 0.043321 | 0.0 | 6.04 Comm | 0.018678 | 0.018678 | 0.018678 | 0.0 | 2.61 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 0.06 Other | | 0.05078 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27928 ave 27928 max 27928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27928 Ave neighs/atom = 240.759 Neighbor list builds = 63 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 589006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589006 -514.89352 -514.89352 289.84078 -247.28051 49.369706 1067.4331 -514.89352 0 589100 -514.89965 -514.89965 -115.91199 -170.84709 -61.586243 -115.30262 -514.89965 0 589200 -514.89969 -514.89969 -1.1267511 -2.4430306 -0.37410881 -0.56311378 -514.89969 0 589300 -514.89969 -514.89969 0.26253264 0.24192407 0.61537201 -0.069698172 -514.89969 0 589400 -514.89969 -514.89969 -0.2002361 -0.10487493 -0.26014193 -0.23569145 -514.89969 0 589500 -514.89969 -514.89969 0.0012552383 -0.0034075094 0.00058375125 0.0065894731 -514.89969 0 589600 -514.89969 -514.89969 0.00042624483 0.00033484523 0.00049505752 0.00044883174 -514.89969 0 589700 -514.89969 -514.89969 4.040315e-07 4.6749205e-06 -1.4032008e-06 -2.0596253e-06 -514.89969 0 589723 -514.89969 -514.89969 1.672201e-07 1.3697122e-06 -3.111197e-07 -5.5693224e-07 -514.89969 0 Loop time of 1.22959 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 = -514.893519374 -514.899688253 -514.899688253 Force two-norm initial, final = 0.927179 4.46116e-09 Force max component initial, final = 0.843914 1.08356e-09 Final line search alpha, max atom move = 1 1.08356e-09 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0534 | 1.0534 | 1.0534 | 0.0 | 85.67 Neigh | 0.05643 | 0.05643 | 0.05643 | 0.0 | 4.59 Comm | 0.030719 | 0.030719 | 0.030719 | 0.0 | 2.50 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 0.06 Other | | 0.0881 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27928 ave 27928 max 27928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27928 Ave neighs/atom = 240.759 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 : 589723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589723 -514.84462 -514.84462 121.68521 46.808202 -87.987164 406.23459 -514.84462 0 589800 -514.84525 -514.84525 -17.039015 2.068137 -22.170785 -31.014396 -514.84525 0 589900 -514.84526 -514.84526 0.23676996 0.13155566 -0.37584663 0.95460086 -514.84526 0 590000 -514.84526 -514.84526 -0.011023165 -0.034168364 0.00078773875 0.00031113163 -514.84526 0 590063 -514.84526 -514.84526 0.034250978 0.04682976 0.019043645 0.03687953 -514.84526 0 Loop time of 0.603529 on 1 procs for 340 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.844618624 -514.845260463 -514.845260463 Force two-norm initial, final = 0.343477 4.99715e-05 Force max component initial, final = 0.321303 3.70452e-05 Final line search alpha, max atom move = 1 3.70452e-05 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51346 | 0.51346 | 0.51346 | 0.0 | 85.08 Neigh | 0.031209 | 0.031209 | 0.031209 | 0.0 | 5.17 Comm | 0.015189 | 0.015189 | 0.015189 | 0.0 | 2.52 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.07 Other | | 0.04314 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27928 ave 27928 max 27928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27928 Ave neighs/atom = 240.759 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 : 590063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590063 -514.63773 -514.63773 383.64553 -176.80709 96.538958 1231.2047 -514.63773 0 590100 -514.64567 -514.64567 -58.238283 -155.92896 -88.504624 69.71873 -514.64567 0 590200 -514.6462 -514.6462 0.45597898 0.71861375 -13.669209 14.318532 -514.6462 0 590300 -514.64622 -514.64622 -1.7839714 0.3528076 -2.8267932 -2.8779287 -514.64622 0 590400 -514.64622 -514.64622 -0.48249418 -0.39723245 -0.42664934 -0.62360077 -514.64622 0 590500 -514.64622 -514.64622 -0.0097209287 -0.0042707468 -0.0062498553 -0.018642184 -514.64622 0 590600 -514.64622 -514.64622 -0.0015176519 -0.0047151364 0.00055827328 -0.00039609275 -514.64622 0 590700 -514.64622 -514.64622 0.00029317446 0.00037709154 0.00031084489 0.00019158694 -514.64622 0 590773 -514.64622 -514.64622 1.3740035e-07 -1.4572485e-05 5.9822309e-06 9.0024548e-06 -514.64622 0 Loop time of 1.27243 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 = -514.637727124 -514.646222768 -514.646222768 Force two-norm initial, final = 1.05099 1.51708e-08 Force max component initial, final = 0.973951 1.15364e-08 Final line search alpha, max atom move = 1 1.15364e-08 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0585 | 1.0585 | 1.0585 | 0.0 | 83.18 Neigh | 0.091308 | 0.091308 | 0.091308 | 0.0 | 7.18 Comm | 0.032915 | 0.032915 | 0.032915 | 0.0 | 2.59 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.06 Other | | 0.08879 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27920 ave 27920 max 27920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27920 Ave neighs/atom = 240.69 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 : 590773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590773 -514.45583 -514.45583 433.04655 -88.885619 124.68842 1263.3369 -514.45583 0 590800 -514.46392 -514.46392 -109.2615 -150.14992 77.300279 -254.93487 -514.46392 0 590900 -514.46509 -514.46509 -22.409524 -24.208332 -22.533542 -20.486698 -514.46509 0 591000 -514.46513 -514.46513 -7.6016739 -6.787105 -11.584313 -4.4336035 -514.46513 0 591100 -514.46513 -514.46513 -0.23571981 -0.27659757 0.29004783 -0.7206097 -514.46513 0 591200 -514.46513 -514.46513 0.00011878917 -0.0026339987 -0.0012216928 0.004212059 -514.46513 0 591243 -514.46513 -514.46513 -3.8532901e-05 -4.3318683e-05 0.00095505863 -0.0010273387 -514.46513 0 Loop time of 0.901336 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 = -514.455828237 -514.465132574 -514.465132574 Force two-norm initial, final = 1.06881 1.11769e-06 Force max component initial, final = 0.999967 8.13197e-07 Final line search alpha, max atom move = 1 8.13197e-07 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73425 | 0.73425 | 0.73425 | 0.0 | 81.46 Neigh | 0.079558 | 0.079558 | 0.079558 | 0.0 | 8.83 Comm | 0.024088 | 0.024088 | 0.024088 | 0.0 | 2.67 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.06 Other | | 0.06273 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27908 ave 27908 max 27908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27908 Ave neighs/atom = 240.586 Neighbor list builds = 113 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 591243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591243 -514.30216 -514.30216 460.99563 23.307106 137.02939 1222.6504 -514.30216 0 591300 -514.31105 -514.31105 10.513631 14.100748 70.746529 -53.306385 -514.31105 0 591400 -514.31133 -514.31133 -9.2731309 -23.735667 -15.973232 11.889506 -514.31133 0 591500 -514.31134 -514.31134 -1.2668978 1.6587605 -3.9518103 -1.5076437 -514.31134 0 591600 -514.31134 -514.31134 8.8057319 10.598272 10.987295 4.8316285 -514.31134 0 591700 -514.31134 -514.31134 -0.15846687 -0.38067555 0.0067792722 -0.10150432 -514.31134 0 591800 -514.31134 -514.31134 -0.032870224 -0.10683976 -0.033656369 0.041885462 -514.31134 0 591900 -514.31134 -514.31134 -0.0034003691 -0.010664422 -0.0028868534 0.0033501676 -514.31134 0 592000 -514.31134 -514.31134 0.00069592593 0.00038660156 -0.0011230714 0.0028242476 -514.31134 0 592100 -514.31134 -514.31134 -6.0111321e-09 2.2654595e-08 1.874021e-08 -5.9428202e-08 -514.31134 0 592166 -514.31134 -514.31134 -1.6581315e-08 -7.0356478e-08 -3.7535004e-08 5.8147538e-08 -514.31134 0 Loop time of 1.68917 on 1 procs for 923 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.302157127 -514.31133918 -514.31133918 Force two-norm initial, final = 1.03047 8.35333e-11 Force max component initial, final = 0.96846 5.57755e-11 Final line search alpha, max atom move = 1 5.57755e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4252 | 1.4252 | 1.4252 | 0.0 | 84.38 Neigh | 0.098367 | 0.098367 | 0.098367 | 0.0 | 5.82 Comm | 0.043335 | 0.043335 | 0.043335 | 0.0 | 2.57 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.0011101 | 0.0011101 | 0.0011101 | 0.0 | 0.07 Other | | 0.1209 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27845 ave 27845 max 27845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27845 Ave neighs/atom = 240.043 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 : 592166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592166 -514.18195 -514.18195 452.5215 124.21323 129.15134 1104.1999 -514.18195 0 592200 -514.18894 -514.18894 -85.908199 -181.19245 120.93387 -197.46602 -514.18894 0 592300 -514.18987 -514.18987 -14.988401 -35.53739 41.327566 -50.755379 -514.18987 0 592400 -514.18988 -514.18988 -6.2795979 -9.3979134 -0.70583584 -8.7350444 -514.18988 0 592500 -514.18988 -514.18988 0.4305926 -0.62615612 -0.15820843 2.0761424 -514.18988 0 592600 -514.18988 -514.18988 0.53557852 0.67814521 0.6361097 0.29248065 -514.18988 0 592700 -514.18988 -514.18988 -0.081292846 -0.15926612 -0.28612916 0.20151674 -514.18988 0 592800 -514.18988 -514.18988 0.095631808 0.13089685 0.18532592 -0.029327345 -514.18988 0 592900 -514.18988 -514.18988 0.12116979 0.19820426 0.11586406 0.049441031 -514.18988 0 593000 -514.18988 -514.18988 0.13130409 0.2206768 0.03325196 0.1399835 -514.18988 0 593100 -514.18988 -514.18988 0.00036703535 -0.00013712743 0.0011572462 8.0987296e-05 -514.18988 0 593155 -514.18988 -514.18988 -0.00016328511 -0.00072945593 -8.2932246e-05 0.00032253285 -514.18988 0 Loop time of 1.7663 on 1 procs for 989 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.181948736 -514.189884971 -514.189884971 Force two-norm initial, final = 0.933979 8.7109e-07 Force max component initial, final = 0.875343 5.78721e-07 Final line search alpha, max atom move = 1 5.78721e-07 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5223 | 1.5223 | 1.5223 | 0.0 | 86.19 Neigh | 0.069732 | 0.069732 | 0.069732 | 0.0 | 3.95 Comm | 0.043777 | 0.043777 | 0.043777 | 0.0 | 2.48 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.02 Modify | 0.0011463 | 0.0011463 | 0.0011463 | 0.0 | 0.06 Other | | 0.1291 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27770 ave 27770 max 27770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27770 Ave neighs/atom = 239.397 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 : 593155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593155 -514.09552 -514.09552 406.55899 194.48347 106.68424 918.50925 -514.09552 0 593200 -514.10095 -514.10095 -5.0318893 -36.017861 -20.63185 41.554043 -514.10095 0 593300 -514.10134 -514.10134 10.044097 6.6983057 12.883702 10.550284 -514.10134 0 593400 -514.10134 -514.10134 0.32061414 -0.94871425 1.7545672 0.15598947 -514.10134 0 593500 -514.10134 -514.10134 0.34090712 0.72276901 0.45276056 -0.15280821 -514.10134 0 593560 -514.10134 -514.10134 -0.00060671985 0.0066517738 0.0014340665 -0.0099059998 -514.10134 0 Loop time of 0.751671 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 = -514.095523356 -514.101340509 -514.101340509 Force two-norm initial, final = 0.786477 2.08697e-05 Force max component initial, final = 0.728742 7.86041e-06 Final line search alpha, max atom move = 1 7.86041e-06 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61765 | 0.61765 | 0.61765 | 0.0 | 82.17 Neigh | 0.061442 | 0.061442 | 0.061442 | 0.0 | 8.17 Comm | 0.019894 | 0.019894 | 0.019894 | 0.0 | 2.65 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.06 Other | | 0.05213 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27733 ave 27733 max 27733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27733 Ave neighs/atom = 239.078 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 : 593560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593560 -514.03975 -514.03975 324.12593 214.11442 76.295108 681.96828 -514.03975 0 593600 -514.04279 -514.04279 53.180264 -55.805687 156.94793 58.398552 -514.04279 0 593700 -514.04312 -514.04312 13.188331 4.3150591 19.546758 15.703176 -514.04312 0 593800 -514.04313 -514.04313 -2.1306559 3.1754743 -7.3726856 -2.1947563 -514.04313 0 593900 -514.04313 -514.04313 -0.46732578 -3.0739567 -1.2278216 2.8998009 -514.04313 0 594000 -514.04313 -514.04313 0.98230006 1.3057304 0.83167178 0.80949801 -514.04313 0 594100 -514.04313 -514.04313 -0.41623039 -0.29062577 -0.31536038 -0.64270503 -514.04313 0 594200 -514.04313 -514.04313 -0.025107649 0.063381504 -0.078020374 -0.060684079 -514.04313 0 594300 -514.04313 -514.04313 -0.016390696 -0.012988258 -0.0020314633 -0.034152366 -514.04313 0 594391 -514.04313 -514.04313 0.00020067249 0.00020235319 0.00021219108 0.00018747319 -514.04313 0 Loop time of 1.48403 on 1 procs for 831 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.039746766 -514.043130939 -514.043130939 Force two-norm initial, final = 0.596449 3.27666e-07 Force max component initial, final = 0.541484 1.68581e-07 Final line search alpha, max atom move = 1 1.68581e-07 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2683 | 1.2683 | 1.2683 | 0.0 | 85.46 Neigh | 0.071187 | 0.071187 | 0.071187 | 0.0 | 4.80 Comm | 0.03722 | 0.03722 | 0.03722 | 0.0 | 2.51 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.0010016 | 0.0010016 | 0.0010016 | 0.0 | 0.07 Other | | 0.1061 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27687 ave 27687 max 27687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27687 Ave neighs/atom = 238.681 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 : 594391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594391 -514.01011 -514.01011 204.01951 163.16532 39.684322 409.20889 -514.01011 0 594400 -514.0108 -514.0108 -134.08269 -278.22959 61.516193 -185.53467 -514.0108 0 594500 -514.01139 -514.01139 25.589974 67.480917 -1.6347603 10.923765 -514.01139 0 594600 -514.0114 -514.0114 -4.0129986 -3.1387887 -14.5653 5.6650935 -514.0114 0 594700 -514.0114 -514.0114 1.7309494 4.8522868 1.1487095 -0.80814826 -514.0114 0 594800 -514.0114 -514.0114 1.0705169 0.60136836 -0.46457598 3.0747582 -514.0114 0 594900 -514.0114 -514.0114 0.26255731 0.61848988 0.25778175 -0.088599696 -514.0114 0 595000 -514.0114 -514.0114 0.005887046 -0.019180836 0.01878382 0.018058154 -514.0114 0 595100 -514.0114 -514.0114 0.00548676 -0.010029711 0.017054259 0.0094357321 -514.0114 0 595200 -514.0114 -514.0114 -1.4571663e-05 -1.1924199e-05 -1.3530123e-05 -1.8260668e-05 -514.0114 0 595283 -514.0114 -514.0114 -1.1372062e-07 -1.0076628e-07 -1.957793e-07 -4.4616282e-08 -514.0114 0 Loop time of 1.5319 on 1 procs for 892 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.010111971 -514.011400809 -514.011400809 Force two-norm initial, final = 0.366235 3.25146e-10 Force max component initial, final = 0.325111 1.55604e-10 Final line search alpha, max atom move = 1 1.55604e-10 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3271 | 1.3271 | 1.3271 | 0.0 | 86.63 Neigh | 0.055825 | 0.055825 | 0.055825 | 0.0 | 3.64 Comm | 0.037663 | 0.037663 | 0.037663 | 0.0 | 2.46 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.01 Modify | 0.0011027 | 0.0011027 | 0.0011027 | 0.0 | 0.07 Other | | 0.11 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27697 ave 27697 max 27697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27697 Ave neighs/atom = 238.767 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 : 595283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595283 -514.00281 -514.00281 60.735142 60.787364 1.4865643 119.9315 -514.00281 0 595300 -514.0029 -514.0029 22.067922 31.479993 55.637319 -20.913547 -514.0029 0 595400 -514.00296 -514.00296 1.1325039 -4.3881747 0.56179453 7.2238918 -514.00296 0 595500 -514.00296 -514.00296 -3.180218 -2.8794988 -5.5205034 -1.1406519 -514.00296 0 595600 -514.00296 -514.00296 2.0108584 2.3554952 2.5567253 1.1203548 -514.00296 0 595700 -514.00296 -514.00296 -0.049513068 -0.21402505 0.95166127 -0.88617542 -514.00296 0 595800 -514.00296 -514.00296 -0.00041493067 0.026083405 0.047931153 -0.07525935 -514.00296 0 595900 -514.00296 -514.00296 0.00012729062 0.0001553055 0.00047777747 -0.00025121112 -514.00296 0 596000 -514.00296 -514.00296 1.285187e-05 1.3228846e-05 1.3065648e-05 1.2261115e-05 -514.00296 0 596049 -514.00296 -514.00296 8.8099703e-07 6.1207963e-07 1.1930474e-06 8.3786405e-07 -514.00296 0 Loop time of 1.32177 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 = -514.002807922 -514.002959586 -514.002959586 Force two-norm initial, final = 0.112346 3.36607e-09 Force max component initial, final = 0.0953208 9.48341e-10 Final line search alpha, max atom move = 1 9.48341e-10 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1586 | 1.1586 | 1.1586 | 0.0 | 87.66 Neigh | 0.033813 | 0.033813 | 0.033813 | 0.0 | 2.56 Comm | 0.031911 | 0.031911 | 0.031911 | 0.0 | 2.41 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00090265 | 0.00090265 | 0.00090265 | 0.0 | 0.07 Other | | 0.09634 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27711 ave 27711 max 27711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27711 Ave neighs/atom = 238.888 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 : 596049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596049 -514.01646 -514.01646 -89.401319 -60.13032 -36.239702 -171.83393 -514.01646 0 596100 -514.01671 -514.01671 -4.2637659 11.889382 -5.6153302 -19.065349 -514.01671 0 596200 -514.01674 -514.01674 4.6405818 -0.78905362 4.8062287 9.9045703 -514.01674 0 596300 -514.01674 -514.01674 1.2833805 0.7155013 -0.890764 4.0254043 -514.01674 0 596400 -514.01674 -514.01674 0.45011572 0.41437603 0.63445938 0.30151176 -514.01674 0 596500 -514.01674 -514.01674 0.3639984 -0.74127183 1.462549 0.37071807 -514.01674 0 596600 -514.01674 -514.01674 -0.001312869 0.03473199 -0.066494609 0.027824012 -514.01674 0 596700 -514.01674 -514.01674 -2.281638e-05 -0.00036209755 0.00040552379 -0.00011187537 -514.01674 0 596800 -514.01674 -514.01674 -8.9217264e-07 -9.5161825e-07 -8.2265816e-07 -9.0224151e-07 -514.01674 0 596900 -514.01674 -514.01674 5.1510384e-09 6.278684e-08 -4.4420191e-08 -2.9135338e-09 -514.01674 0 596966 -514.01674 -514.01674 -6.5242765e-09 -9.9285258e-09 -3.4587709e-09 -6.1855329e-09 -514.01674 0 Loop time of 1.54355 on 1 procs for 917 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.016455388 -514.01673992 -514.01673992 Force two-norm initial, final = 0.155135 1.35454e-11 Force max component initial, final = 0.136588 7.8909e-12 Final line search alpha, max atom move = 1 7.8909e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.365 | 1.365 | 1.365 | 0.0 | 88.43 Neigh | 0.027366 | 0.027366 | 0.027366 | 0.0 | 1.77 Comm | 0.037031 | 0.037031 | 0.037031 | 0.0 | 2.40 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.0010622 | 0.0010622 | 0.0010622 | 0.0 | 0.07 Other | | 0.1129 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27713 ave 27713 max 27713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27713 Ave neighs/atom = 238.905 Neighbor list builds = 45 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 596966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596966 -514.05259 -514.05259 -231.08399 -164.62196 -74.091762 -454.53824 -514.05259 0 597000 -514.05399 -514.05399 7.0149883 68.65819 63.769426 -111.38265 -514.05399 0 597100 -514.05423 -514.05423 0.44917799 -1.2343897 7.9096237 -5.3277 -514.05423 0 597200 -514.05423 -514.05423 2.1186767 1.8477672 5.0270128 -0.51875006 -514.05423 0 597300 -514.05423 -514.05423 -2.2507871 -2.988059 -1.9397683 -1.8245339 -514.05423 0 597400 -514.05423 -514.05423 0.36845748 0.16482598 0.58788238 0.35266408 -514.05423 0 597500 -514.05423 -514.05423 0.036733292 0.00039576498 0.069814339 0.039989772 -514.05423 0 597600 -514.05423 -514.05423 0.00080182046 -0.00087414888 0.0039262416 -0.00064663137 -514.05423 0 597700 -514.05423 -514.05423 1.7098259e-06 -0.00023797741 0.00025458229 -1.1475402e-05 -514.05423 0 597800 -514.05423 -514.05423 -2.9099161e-09 -1.691927e-07 9.2873449e-08 6.7589503e-08 -514.05423 0 597840 -514.05423 -514.05423 -3.7307121e-09 -9.8038259e-10 -2.119824e-09 -8.0919297e-09 -514.05423 0 Loop time of 1.55516 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 = -514.05258718 -514.054234095 -514.054234095 Force two-norm initial, final = 0.405531 1.44836e-11 Force max component initial, final = 0.361244 6.43051e-12 Final line search alpha, max atom move = 1 6.43051e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3351 | 1.3351 | 1.3351 | 0.0 | 85.85 Neigh | 0.068599 | 0.068599 | 0.068599 | 0.0 | 4.41 Comm | 0.03855 | 0.03855 | 0.03855 | 0.0 | 2.48 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.0011199 | 0.0011199 | 0.0011199 | 0.0 | 0.07 Other | | 0.1116 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27705 ave 27705 max 27705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27705 Ave neighs/atom = 238.836 Neighbor list builds = 100 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 597840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597840 -514.11495 -514.11495 -348.1978 -219.99329 -109.30816 -715.29193 -514.11495 0 597900 -514.11859 -514.11859 148.6265 71.611047 71.047235 303.22122 -514.11859 0 598000 -514.1188 -514.1188 0.55119269 -2.5563411 3.9269994 0.28291977 -514.1188 0 598100 -514.1188 -514.1188 0.20748711 -0.5740778 0.86479287 0.33174625 -514.1188 0 598200 -514.1188 -514.1188 -0.39349667 -0.45030737 -0.39849525 -0.3316874 -514.1188 0 598300 -514.1188 -514.1188 0.15950168 0.011548671 0.3400483 0.12690807 -514.1188 0 598400 -514.1188 -514.1188 0.00017437158 -0.00048275881 0.0025478114 -0.0015419379 -514.1188 0 598500 -514.1188 -514.1188 8.035163e-05 0.00032285688 -0.00013681196 5.5009969e-05 -514.1188 0 598534 -514.1188 -514.1188 -1.5077978e-05 4.869029e-05 -7.5493615e-05 -1.843061e-05 -514.1188 0 Loop time of 1.223 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 = -514.11495043 -514.118804939 -514.118804939 Force two-norm initial, final = 0.627662 9.984e-08 Force max component initial, final = 0.568232 5.99361e-08 Final line search alpha, max atom move = 1 5.99361e-08 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0427 | 1.0427 | 1.0427 | 0.0 | 85.26 Neigh | 0.063435 | 0.063435 | 0.063435 | 0.0 | 5.19 Comm | 0.030591 | 0.030591 | 0.030591 | 0.0 | 2.50 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.07 Other | | 0.08524 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27737 ave 27737 max 27737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27737 Ave neighs/atom = 239.112 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 : 598534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598534 -514.20789 -514.20789 -435.99355 -215.79364 -137.9959 -954.19111 -514.20789 0 598600 -514.21402 -514.21402 61.524238 -40.88609 149.40046 76.058348 -514.21402 0 598700 -514.21429 -514.21429 -0.84827577 1.0516244 -3.3892959 -0.20715579 -514.21429 0 598800 -514.2143 -514.2143 -2.8403357 -0.40657319 -2.2465063 -5.8679276 -514.2143 0 598900 -514.2143 -514.2143 0.91910846 0.84640374 0.67396207 1.2369596 -514.2143 0 599000 -514.2143 -514.2143 0.0071517293 0.10962068 -0.044734003 -0.043431491 -514.2143 0 599100 -514.2143 -514.2143 0.016005596 0.030014022 0.0083136731 0.0096890936 -514.2143 0 599200 -514.2143 -514.2143 0.01059843 0.0037028176 0.031339949 -0.0032474778 -514.2143 0 599300 -514.2143 -514.2143 -1.0918511e-05 8.7938856e-05 8.9913623e-05 -0.00021060801 -514.2143 0 599312 -514.2143 -514.2143 -2.5851443e-06 5.3896349e-06 -2.0872637e-05 7.7275687e-06 -514.2143 0 Loop time of 1.35944 on 1 procs for 778 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.207887542 -514.214300214 -514.214300214 Force two-norm initial, final = 0.821073 7.92981e-08 Force max component initial, final = 0.75753 1.75226e-08 Final line search alpha, max atom move = 1 1.75226e-08 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.174 | 1.174 | 1.174 | 0.0 | 86.36 Neigh | 0.054524 | 0.054524 | 0.054524 | 0.0 | 4.01 Comm | 0.0335 | 0.0335 | 0.0335 | 0.0 | 2.46 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00091624 | 0.00091624 | 0.00091624 | 0.0 | 0.07 Other | | 0.09631 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27786 ave 27786 max 27786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27786 Ave neighs/atom = 239.534 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 : 599312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599312 -514.33475 -514.33475 -502.8388 -175.28113 -159.20677 -1174.0285 -514.33475 0 599400 -514.34341 -514.34341 8.0874511 58.270033 -54.787038 20.779358 -514.34341 0 599500 -514.34357 -514.34357 -18.418036 -41.426514 -18.790031 4.9624364 -514.34357 0 599600 -514.3436 -514.3436 -4.7389239 -12.345659 0.4612388 -2.3323515 -514.3436 0 599700 -514.34361 -514.34361 -0.24219363 0.75813135 -3.6291243 2.1444121 -514.34361 0 599800 -514.34361 -514.34361 -0.17974872 0.66482076 -1.0220933 -0.18197358 -514.34361 0 599900 -514.34361 -514.34361 -0.051311578 0.10873164 -0.27948746 0.016821086 -514.34361 0 600000 -514.34361 -514.34361 -0.011635522 0.12811567 -0.25736492 0.094342677 -514.34361 0 600080 -514.34361 -514.34361 0.003024337 0.017104096 0.048815018 -0.056846102 -514.34361 0 Loop time of 1.4005 on 1 procs for 768 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.334753425 -514.343611211 -514.343611211 Force two-norm initial, final = 0.995615 6.10869e-05 Force max component initial, final = 0.93133 4.50894e-05 Final line search alpha, max atom move = 1 4.50894e-05 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1471 | 1.1471 | 1.1471 | 0.0 | 81.90 Neigh | 0.12122 | 0.12122 | 0.12122 | 0.0 | 8.66 Comm | 0.036854 | 0.036854 | 0.036854 | 0.0 | 2.63 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00089431 | 0.00089431 | 0.00089431 | 0.0 | 0.06 Other | | 0.09431 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27844 ave 27844 max 27844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27844 Ave neighs/atom = 240.034 Neighbor list builds = 180 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 : 600080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600080 -514.49629 -514.49629 -538.18617 -100.58911 -166.28031 -1347.6891 -514.49629 0 600100 -514.5042 -514.5042 8.5094252 -24.322137 -150.24772 200.09813 -514.5042 0 600200 -514.50674 -514.50674 -29.226774 -9.9931167 -81.636305 3.9491004 -514.50674 0 600300 -514.50678 -514.50678 -4.7553313 -3.77316 -3.1349784 -7.3578554 -514.50678 0 600400 -514.50678 -514.50678 -2.4188604 -2.2482238 -2.4787523 -2.5296051 -514.50678 0 600500 -514.50678 -514.50678 -0.018424978 -0.028671742 -0.03983488 0.013231689 -514.50678 0 600600 -514.50678 -514.50678 -1.0404314e-05 -5.8137344e-05 -0.00013911793 0.00016604233 -514.50678 0 600700 -514.50678 -514.50678 -5.5598622e-05 -8.5610127e-05 -5.3617293e-05 -2.7568446e-05 -514.50678 0 600800 -514.50678 -514.50678 -4.5274041e-06 -5.2381962e-06 -4.7685316e-06 -3.5754846e-06 -514.50678 0 600821 -514.50678 -514.50678 3.8618644e-07 3.0837849e-07 4.8287585e-07 3.6730499e-07 -514.50678 0 Loop time of 1.31716 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 = -514.496286486 -514.506779505 -514.506779505 Force two-norm initial, final = 1.13175 6.92265e-10 Force max component initial, final = 1.06818 3.82443e-10 Final line search alpha, max atom move = 1 3.82443e-10 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1185 | 1.1185 | 1.1185 | 0.0 | 84.92 Neigh | 0.072822 | 0.072822 | 0.072822 | 0.0 | 5.53 Comm | 0.03318 | 0.03318 | 0.03318 | 0.0 | 2.52 Output | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.02 Modify | 0.00087547 | 0.00087547 | 0.00087547 | 0.0 | 0.07 Other | | 0.09151 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27894 ave 27894 max 27894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27894 Ave neighs/atom = 240.466 Neighbor list builds = 107 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 600821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600821 -514.68838 -514.68838 -532.4377 0.79320472 -152.64928 -1445.457 -514.68838 0 600900 -514.69843 -514.69843 7.4002722 61.119314 -95.285916 56.36742 -514.69843 0 601000 -514.6992 -514.6992 7.3228142 32.87552 7.4903672 -18.397444 -514.6992 0 601100 -514.69921 -514.69921 -0.56729894 -0.071380104 -2.6606407 1.030124 -514.69921 0 601200 -514.69921 -514.69921 -0.01676233 0.14195091 -0.64791395 0.45567605 -514.69921 0 601300 -514.69921 -514.69921 -0.0035891194 -0.0013412674 -0.0033289747 -0.0060971159 -514.69921 0 601400 -514.69921 -514.69921 -0.00050599347 -0.00066742447 0.00014244214 -0.00099299809 -514.69921 0 601500 -514.69921 -514.69921 -7.8573497e-05 3.342488e-05 -0.00062809266 0.00035894729 -514.69921 0 601515 -514.69921 -514.69921 5.0439468e-05 0.00018155807 5.5042842e-06 -3.5743949e-05 -514.69921 0 Loop time of 1.2628 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 = -514.688377352 -514.6992118 -514.6992118 Force two-norm initial, final = 1.20798 1.53437e-07 Force max component initial, final = 1.1447 1.43657e-07 Final line search alpha, max atom move = 1 1.43657e-07 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0529 | 1.0529 | 1.0529 | 0.0 | 83.38 Neigh | 0.089763 | 0.089763 | 0.089763 | 0.0 | 7.11 Comm | 0.032578 | 0.032578 | 0.032578 | 0.0 | 2.58 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.02 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.07 Other | | 0.08652 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27898 ave 27898 max 27898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27898 Ave neighs/atom = 240.5 Neighbor list builds = 132 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 : 601515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601515 -514.90158 -514.90158 -494.10799 95.027185 -121.12531 -1456.2259 -514.90158 0 601600 -514.91113 -514.91113 -17.762978 -3.0660235 39.451827 -89.674737 -514.91113 0 601700 -514.9115 -514.9115 -4.8384809 -22.992801 13.024114 -4.5467555 -514.9115 0 601800 -514.91154 -514.91154 -0.22900817 -7.6987243 3.3194361 3.6922637 -514.91154 0 601900 -514.91154 -514.91154 -0.23997507 0.019810466 0.30707769 -1.0468134 -514.91154 0 602000 -514.91154 -514.91154 0.53617627 0.12546703 1.4920197 -0.0089579199 -514.91154 0 602100 -514.91154 -514.91154 0.083797038 0.21291923 -0.021579721 0.060051603 -514.91154 0 602200 -514.91154 -514.91154 0.023404015 0.17843549 0.0039943718 -0.11221782 -514.91154 0 602300 -514.91154 -514.91154 0.00094452265 0.00080505186 0.0011863376 0.00084217851 -514.91154 0 602364 -514.91154 -514.91154 4.009309e-06 -2.0260881e-05 -2.2409126e-06 3.4529721e-05 -514.91154 0 Loop time of 1.5497 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 = -514.901575232 -514.91153823 -514.91153823 Force two-norm initial, final = 1.2171 1.10219e-07 Force max component initial, final = 1.15235 2.73257e-08 Final line search alpha, max atom move = 1 2.73257e-08 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2895 | 1.2895 | 1.2895 | 0.0 | 83.21 Neigh | 0.11326 | 0.11326 | 0.11326 | 0.0 | 7.31 Comm | 0.040008 | 0.040008 | 0.040008 | 0.0 | 2.58 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.0010672 | 0.0010672 | 0.0010672 | 0.0 | 0.07 Other | | 0.1057 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27914 ave 27914 max 27914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27914 Ave neighs/atom = 240.638 Neighbor list builds = 164 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 : 602364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602364 -515.1227 -515.1227 -433.51816 154.37312 -73.05689 -1381.8707 -515.1227 0 602400 -515.13037 -515.13037 -34.355264 -33.238669 -62.572872 -7.2542494 -515.13037 0 602500 -515.13095 -515.13095 -11.560238 -17.230333 -10.263065 -7.187315 -515.13095 0 602600 -515.13096 -515.13096 -1.1624493 1.3209989 -5.6569886 0.84864179 -515.13096 0 602700 -515.13096 -515.13096 0.10051142 -0.12024002 0.14971897 0.27205532 -515.13096 0 602800 -515.13096 -515.13096 1.2834468e-05 0.00065978307 -0.0002278156 -0.00039346407 -515.13096 0 602900 -515.13096 -515.13096 5.1733654e-07 1.1048283e-06 1.0345035e-05 -9.8978534e-06 -515.13096 0 602955 -515.13096 -515.13096 -4.4898309e-08 -5.2525374e-09 -7.7442823e-08 -5.1999567e-08 -515.13096 0 Loop time of 1.08288 on 1 procs for 591 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.122701206 -515.130962144 -515.130962144 Force two-norm initial, final = 1.15791 7.42124e-11 Force max component initial, final = 1.09281 6.12186e-11 Final line search alpha, max atom move = 1 6.12186e-11 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9161 | 0.9161 | 0.9161 | 0.0 | 84.60 Neigh | 0.06265 | 0.06265 | 0.06265 | 0.0 | 5.79 Comm | 0.027353 | 0.027353 | 0.027353 | 0.0 | 2.53 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.02 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.06 Other | | 0.07588 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27956 ave 27956 max 27956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27956 Ave neighs/atom = 241 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 : 602955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602955 -515.33695 -515.33695 -361.94428 162.94801 -9.692312 -1239.0885 -515.33695 0 603000 -515.34287 -515.34287 -93.362903 -149.63531 -48.190164 -82.263235 -515.34287 0 603100 -515.34317 -515.34317 -4.6077886 -3.4410342 -1.5168423 -8.8654893 -515.34317 0 603200 -515.34317 -515.34317 1.2835387 0.17300591 -1.7292728 5.406883 -515.34317 0 603300 -515.34317 -515.34317 0.068638487 1.2068118 -0.068022034 -0.93287429 -515.34317 0 603400 -515.34317 -515.34317 -0.00051296091 -0.0032785744 -0.00041960818 0.0021592999 -515.34317 0 603500 -515.34317 -515.34317 6.3562026e-05 1.7820037e-05 -8.315204e-06 0.00018118124 -515.34317 0 603539 -515.34317 -515.34317 -0.0039899434 -0.0028235787 -0.0054260131 -0.0037202384 -515.34317 0 Loop time of 1.07116 on 1 procs for 584 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.336953238 -515.343174407 -515.343174407 Force two-norm initial, final = 1.04035 5.67687e-06 Force max component initial, final = 0.979413 4.28755e-06 Final line search alpha, max atom move = 1 4.28755e-06 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90916 | 0.90916 | 0.90916 | 0.0 | 84.88 Neigh | 0.058693 | 0.058693 | 0.058693 | 0.0 | 5.48 Comm | 0.026862 | 0.026862 | 0.026862 | 0.0 | 2.51 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.07 Other | | 0.07559 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27956 ave 27956 max 27956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27956 Ave neighs/atom = 241 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 : 603539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603539 -515.53019 -515.53019 -291.02645 114.36412 64.469411 -1051.9129 -515.53019 0 603600 -515.53434 -515.53434 6.7457024 31.266627 11.798774 -22.828295 -515.53434 0 603700 -515.53444 -515.53444 -1.13881 -1.330842 -1.7185849 -0.36700322 -515.53444 0 603800 -515.53444 -515.53444 -0.20781059 0.4432068 -0.32713388 -0.73950471 -515.53444 0 603900 -515.53444 -515.53444 -0.011156185 -0.13517682 -0.17049466 0.27220292 -515.53444 0 604000 -515.53444 -515.53444 7.8739606e-06 -1.5305861e-05 -0.00016280783 0.00020173557 -515.53444 0 604100 -515.53444 -515.53444 -2.3103244e-07 3.9786981e-07 5.8243384e-07 -1.673401e-06 -515.53444 0 604200 -515.53444 -515.53444 3.4834009e-09 4.0440573e-08 -3.0483517e-08 4.9314686e-10 -515.53444 0 604266 -515.53444 -515.53444 -1.0535293e-08 -1.7579718e-08 -5.5275486e-09 -8.4986131e-09 -515.53444 0 Loop time of 1.3161 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 = -515.530194347 -515.534444013 -515.534444013 Force two-norm initial, final = 0.883317 1.67104e-11 Force max component initial, final = 0.83116 1.38846e-11 Final line search alpha, max atom move = 1 1.38846e-11 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1338 | 1.1338 | 1.1338 | 0.0 | 86.15 Neigh | 0.054541 | 0.054541 | 0.054541 | 0.0 | 4.14 Comm | 0.032473 | 0.032473 | 0.032473 | 0.0 | 2.47 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00095081 | 0.00095081 | 0.00095081 | 0.0 | 0.07 Other | | 0.09418 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27965 ave 27965 max 27965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27965 Ave neighs/atom = 241.078 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 : 604266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604266 -515.69072 -515.69072 -224.58082 16.322141 146.09837 -836.16298 -515.69072 0 604300 -515.69311 -515.69311 -22.616053 -5.3149584 58.538762 -121.07196 -515.69311 0 604400 -515.69328 -515.69328 -0.8192507 7.0396833 -11.121068 1.6236324 -515.69328 0 604500 -515.69329 -515.69329 0.2897275 4.1222052 -0.3238036 -2.9292191 -515.69329 0 604600 -515.69329 -515.69329 -0.36581263 -2.0141314 -0.61016794 1.5268615 -515.69329 0 604700 -515.69329 -515.69329 0.095809626 0.14731037 0.080635182 0.059483329 -515.69329 0 604781 -515.69329 -515.69329 -0.039840555 -0.075524902 -0.023183232 -0.02081353 -515.69329 0 Loop time of 0.931662 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 = -515.690722715 -515.693294211 -515.693294211 Force two-norm initial, final = 0.707376 6.50212e-05 Force max component initial, final = 0.660515 5.96439e-05 Final line search alpha, max atom move = 1 5.96439e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77757 | 0.77757 | 0.77757 | 0.0 | 83.46 Neigh | 0.066045 | 0.066045 | 0.066045 | 0.0 | 7.09 Comm | 0.02403 | 0.02403 | 0.02403 | 0.0 | 2.58 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.06 Other | | 0.06329 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27943 ave 27943 max 27943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27943 Ave neighs/atom = 240.888 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 : 604781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604781 -515.81036 -515.81036 -163.16586 -114.12532 230.73164 -606.1039 -515.81036 0 604800 -515.8115 -515.8115 -8.5106295 -148.15986 76.228889 46.399082 -515.8115 0 604900 -515.81167 -515.81167 -1.492156 0.5388064 -3.2461225 -1.7691518 -515.81167 0 605000 -515.81167 -515.81167 0.3779151 1.0420648 -0.50043345 0.59211398 -515.81167 0 605100 -515.81167 -515.81167 -0.011350369 0.015947817 -0.031452202 -0.018546723 -515.81167 0 605200 -515.81167 -515.81167 -0.015168036 -0.032022701 0.014393177 -0.027874584 -515.81167 0 605300 -515.81167 -515.81167 -6.1561122e-05 -4.2519423e-05 -8.2985177e-05 -5.9178767e-05 -515.81167 0 605327 -515.81167 -515.81167 8.0505716e-06 1.079847e-05 7.253915e-06 6.0993304e-06 -515.81167 0 Loop time of 0.929527 on 1 procs for 546 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.810356974 -515.811670907 -515.811670907 Force two-norm initial, final = 0.545327 1.25883e-08 Force max component initial, final = 0.478698 8.52759e-09 Final line search alpha, max atom move = 1 8.52759e-09 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80721 | 0.80721 | 0.80721 | 0.0 | 86.84 Neigh | 0.033261 | 0.033261 | 0.033261 | 0.0 | 3.58 Comm | 0.023078 | 0.023078 | 0.023078 | 0.0 | 2.48 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.07 Other | | 0.06513 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27954 ave 27954 max 27954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27954 Ave neighs/atom = 240.983 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 : 605327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605327 -515.88507 -515.88507 -108.33406 -257.34356 309.47955 -377.13816 -515.88507 0 605400 -515.88559 -515.88559 0.11811415 7.5658579 -4.600426 -2.6110894 -515.88559 0 605500 -515.88559 -515.88559 -0.26520665 -0.19043727 -4.1921462 3.5869635 -515.88559 0 605600 -515.8856 -515.8856 0.014845803 -0.003428026 0.047551773 0.00041366269 -515.8856 0 605700 -515.8856 -515.8856 -0.0027321501 -0.013734882 -0.025463726 0.031002157 -515.8856 0 605800 -515.8856 -515.8856 3.2051493e-05 0.00065203657 -0.00044749684 -0.00010838525 -515.8856 0 605875 -515.8856 -515.8856 -5.6367119e-08 4.3838539e-06 -7.4328888e-06 2.8799336e-06 -515.8856 0 Loop time of 0.981825 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 = -515.885074857 -515.885595223 -515.885595223 Force two-norm initial, final = 0.447395 7.40263e-09 Force max component initial, final = 0.297828 5.86845e-09 Final line search alpha, max atom move = 1 5.86845e-09 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84938 | 0.84938 | 0.84938 | 0.0 | 86.51 Neigh | 0.036473 | 0.036473 | 0.036473 | 0.0 | 3.71 Comm | 0.024936 | 0.024936 | 0.024936 | 0.0 | 2.54 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.07 Other | | 0.07027 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 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 : 605875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605875 -515.91508 -515.91508 -60.424747 -392.5335 374.01967 -162.76041 -515.91508 0 605900 -515.91522 -515.91522 31.971469 11.633922 52.078896 32.20159 -515.91522 0 606000 -515.91523 -515.91523 -2.6461537 -3.0408741 -5.2904885 0.39290142 -515.91523 0 606100 -515.91523 -515.91523 -1.2271772 -2.7683721 -3.2511799 2.3380204 -515.91523 0 606200 -515.91523 -515.91523 -0.53350419 -1.7186609 0.44117807 -0.32302972 -515.91523 0 606300 -515.91523 -515.91523 0.0021316481 0.058883096 -0.00097540431 -0.051512747 -515.91523 0 606392 -515.91523 -515.91523 -5.3859854e-05 5.1345018e-05 -9.9073431e-05 -0.00011385115 -515.91523 0 Loop time of 0.874436 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 = -515.91508198 -515.91523038 -515.91523038 Force two-norm initial, final = 0.449192 2.32026e-07 Force max component initial, final = 0.309963 8.99038e-08 Final line search alpha, max atom move = 1 8.99038e-08 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77702 | 0.77702 | 0.77702 | 0.0 | 88.86 Neigh | 0.013279 | 0.013279 | 0.013279 | 0.0 | 1.52 Comm | 0.020269 | 0.020269 | 0.020269 | 0.0 | 2.32 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.07 Other | | 0.06316 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27916 ave 27916 max 27916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27916 Ave neighs/atom = 240.655 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 606392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606392 -515.90439 -515.90439 -17.83118 -499.15512 419.04971 26.611872 -515.90439 0 606400 -515.90449 -515.90449 -7.1937877 -8.3338564 23.381067 -36.628574 -515.90449 0 606500 -515.90449 -515.90449 -0.43910847 0.2894133 1.0082538 -2.6149925 -515.90449 0 606600 -515.90449 -515.90449 0.52151842 1.2663362 -0.3885811 0.68680018 -515.90449 0 606700 -515.90449 -515.90449 -0.24404062 -1.1630442 0.51160843 -0.080686062 -515.90449 0 606800 -515.90449 -515.90449 0.0096174819 -0.011667591 0.018181899 0.022338139 -515.90449 0 606900 -515.90449 -515.90449 -1.3287285e-06 5.8641222e-05 -1.4006238e-05 -4.8621169e-05 -515.90449 0 606905 -515.90449 -515.90449 -6.2219757e-06 -2.9381929e-05 1.3246585e-06 9.3913438e-06 -515.90449 0 Loop time of 0.897173 on 1 procs for 513 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.904393902 -515.904490854 -515.904490854 Force two-norm initial, final = 0.515375 2.68329e-08 Force max component initial, final = 0.394143 2.32059e-08 Final line search alpha, max atom move = 1 2.32059e-08 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80227 | 0.80227 | 0.80227 | 0.0 | 89.42 Neigh | 0.0066175 | 0.0066175 | 0.0066175 | 0.0 | 0.74 Comm | 0.020651 | 0.020651 | 0.020651 | 0.0 | 2.30 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.07 Other | | 0.06685 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27876 ave 27876 max 27876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27876 Ave neighs/atom = 240.31 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 : 606905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606905 -515.86006 -515.86006 21.390541 -561.60781 441.32473 184.4547 -515.86006 0 607000 -515.8603 -515.8603 -0.084669028 0.37912882 0.2528397 -0.8859756 -515.8603 0 607100 -515.8603 -515.8603 0.071786002 -0.40018374 -0.54891123 1.164453 -515.8603 0 607200 -515.8603 -515.8603 -0.028502488 -0.21254304 -0.090815766 0.21785134 -515.8603 0 607300 -515.8603 -515.8603 0.029810759 0.12399835 -0.17131517 0.1367491 -515.8603 0 607400 -515.8603 -515.8603 0.00013740648 0.00011992493 0.00010066333 0.00019163117 -515.8603 0 607500 -515.8603 -515.8603 3.6751867e-07 -1.7907406e-07 4.1846841e-07 8.6316164e-07 -515.8603 0 607569 -515.8603 -515.8603 -5.5844479e-08 -1.3815099e-07 -8.1147884e-08 5.1765439e-08 -515.8603 0 Loop time of 1.14274 on 1 procs for 664 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.860059205 -515.860300452 -515.860300452 Force two-norm initial, final = 0.585333 1.42905e-10 Force max component initial, final = 0.443453 1.09118e-10 Final line search alpha, max atom move = 1 1.09118e-10 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0172 | 1.0172 | 1.0172 | 0.0 | 89.02 Neigh | 0.013578 | 0.013578 | 0.013578 | 0.0 | 1.19 Comm | 0.026841 | 0.026841 | 0.026841 | 0.0 | 2.35 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00077868 | 0.00077868 | 0.00077868 | 0.0 | 0.07 Other | | 0.08416 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27876 ave 27876 max 27876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27876 Ave neighs/atom = 240.31 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 : 607569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607569 -515.79117 -515.79117 59.502494 -570.77826 440.0739 309.21184 -515.79117 0 607600 -515.79161 -515.79161 3.4332459 32.553257 16.738467 -38.991987 -515.79161 0 607700 -515.79163 -515.79163 -0.029401246 -0.2289867 0.11969266 0.021090303 -515.79163 0 607800 -515.79163 -515.79163 0.031528568 0.070547078 -0.058234203 0.08227283 -515.79163 0 607900 -515.79163 -515.79163 0.02440225 -0.071528841 0.11217044 0.032565153 -515.79163 0 607973 -515.79163 -515.79163 0.044791282 0.087969731 0.01038706 0.036017055 -515.79163 0 Loop time of 0.667764 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 = -515.791167675 -515.791630879 -515.791630879 Force two-norm initial, final = 0.6259 7.59655e-05 Force max component initial, final = 0.450701 6.94856e-05 Final line search alpha, max atom move = 1 6.94856e-05 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59139 | 0.59139 | 0.59139 | 0.0 | 88.56 Neigh | 0.012618 | 0.012618 | 0.012618 | 0.0 | 1.89 Comm | 0.015657 | 0.015657 | 0.015657 | 0.0 | 2.34 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.07 Other | | 0.04757 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27868 ave 27868 max 27868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27868 Ave neighs/atom = 240.241 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 : 607973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607973 -515.7078 -515.7078 98.7223 -524.07869 416.50118 403.74441 -515.7078 0 608000 -515.70842 -515.70842 0.42928611 4.1003246 -2.0546841 -0.75778213 -515.70842 0 608100 -515.70848 -515.70848 0.005051389 -0.21826214 0.21357619 0.019840118 -515.70848 0 608200 -515.70848 -515.70848 -0.034439483 -0.33733345 0.35837584 -0.12436084 -515.70848 0 608300 -515.70848 -515.70848 0.023401099 0.076522182 -0.058998291 0.052679405 -515.70848 0 608400 -515.70848 -515.70848 -2.2013264e-06 0.00010889027 -8.5778978e-05 -2.9715267e-05 -515.70848 0 608402 -515.70848 -515.70848 -0.00037746419 -0.00033054318 -7.7639661e-05 -0.00072420973 -515.70848 0 Loop time of 0.733227 on 1 procs for 429 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.707804756 -515.708478061 -515.708478061 Force two-norm initial, final = 0.627609 6.34627e-07 Force max component initial, final = 0.413844 5.71837e-07 Final line search alpha, max atom move = 1 5.71837e-07 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63443 | 0.63443 | 0.63443 | 0.0 | 86.53 Neigh | 0.028899 | 0.028899 | 0.028899 | 0.0 | 3.94 Comm | 0.017944 | 0.017944 | 0.017944 | 0.0 | 2.45 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.07 Other | | 0.05133 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27888 ave 27888 max 27888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27888 Ave neighs/atom = 240.414 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 608402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608402 -515.62008 -515.62008 138.60841 -427.39241 373.1603 470.05734 -515.62008 0 608500 -515.62089 -515.62089 -1.2802477 -1.4664841 -1.4486673 -0.92559184 -515.62089 0 608600 -515.62089 -515.62089 0.046759284 -0.1177412 0.48132706 -0.223308 -515.62089 0 608700 -515.62089 -515.62089 0.00028782279 0.00027758186 0.00031365072 0.00027223578 -515.62089 0 608800 -515.62089 -515.62089 -5.1414071e-06 -1.5550581e-05 7.4455536e-06 -7.3191938e-06 -515.62089 0 608889 -515.62089 -515.62089 -3.60271e-08 -7.734209e-08 -1.7485996e-08 -1.3253215e-08 -515.62089 0 Loop time of 0.872258 on 1 procs for 487 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 = -515.620076995 -515.620889861 -515.620889861 Force two-norm initial, final = 0.594916 6.50272e-11 Force max component initial, final = 0.371212 6.1097e-11 Final line search alpha, max atom move = 1 6.1097e-11 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75523 | 0.75523 | 0.75523 | 0.0 | 86.58 Neigh | 0.031523 | 0.031523 | 0.031523 | 0.0 | 3.61 Comm | 0.021785 | 0.021785 | 0.021785 | 0.0 | 2.50 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.06 Other | | 0.06306 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27933 ave 27933 max 27933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27933 Ave neighs/atom = 240.802 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 : 608889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608889 -515.53716 -515.53716 172.23733 -298.61525 313.71764 501.6096 -515.53716 0 608900 -515.5378 -515.5378 -4.5181365 -3.694435 -23.716772 13.856797 -515.5378 0 609000 -515.53799 -515.53799 24.505786 8.9559662 41.910966 22.650426 -515.53799 0 609100 -515.538 -515.538 0.35310046 0.54075752 0.44893754 0.069606329 -515.538 0 609200 -515.538 -515.538 0.57840155 0.14436823 1.4424148 0.14842162 -515.538 0 609300 -515.538 -515.538 0.30170162 0.60266395 -0.20015919 0.50260011 -515.538 0 609400 -515.538 -515.538 0.00016737029 -0.0020422824 0.001403244 0.0011411492 -515.538 0 609500 -515.538 -515.538 6.7424851e-05 4.1739256e-05 9.710299e-05 6.3432306e-05 -515.538 0 609600 -515.538 -515.538 7.6414601e-07 7.8164103e-07 7.1278084e-07 7.9801616e-07 -515.538 0 609698 -515.538 -515.538 2.4546613e-10 -2.7596236e-09 -6.6321025e-09 1.0128124e-08 -515.538 0 Loop time of 1.4035 on 1 procs for 809 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.53716142 -515.53799869 -515.53799869 Force two-norm initial, final = 0.537637 1.43747e-11 Force max component initial, final = 0.396171 7.99879e-12 Final line search alpha, max atom move = 1 7.99879e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2351 | 1.2351 | 1.2351 | 0.0 | 88.00 Neigh | 0.031857 | 0.031857 | 0.031857 | 0.0 | 2.27 Comm | 0.033487 | 0.033487 | 0.033487 | 0.0 | 2.39 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.01 Modify | 0.0009706 | 0.0009706 | 0.0009706 | 0.0 | 0.07 Other | | 0.1019 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27961 ave 27961 max 27961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27961 Ave neighs/atom = 241.043 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 : 609698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609698 -515.4665 -515.4665 186.0671 -173.01777 242.04653 489.17254 -515.4665 0 609700 -515.46655 -515.46655 6.6966375 59.203898 24.069579 -63.183565 -515.46655 0 609800 -515.46722 -515.46722 2.78122 -21.239418 11.356787 18.226291 -515.46722 0 609900 -515.46722 -515.46722 0.13392936 -1.3101379 1.3952002 0.31672581 -515.46722 0 610000 -515.46722 -515.46722 -0.014838477 0.016894836 -0.036987634 -0.024422633 -515.46722 0 610100 -515.46722 -515.46722 -0.00053442008 -0.00037720573 -0.00078962268 -0.00043643184 -515.46722 0 610110 -515.46722 -515.46722 -0.004411528 -0.004745184 -0.0042713668 -0.0042180331 -515.46722 0 Loop time of 0.731842 on 1 procs for 412 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.466498277 -515.46722114 -515.46722114 Force two-norm initial, final = 0.465331 6.11037e-06 Force max component initial, final = 0.386398 3.74905e-06 Final line search alpha, max atom move = 1 3.74905e-06 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62304 | 0.62304 | 0.62304 | 0.0 | 85.13 Neigh | 0.038002 | 0.038002 | 0.038002 | 0.0 | 5.19 Comm | 0.018441 | 0.018441 | 0.018441 | 0.0 | 2.52 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.07 Other | | 0.05174 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27931 ave 27931 max 27931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27931 Ave neighs/atom = 240.784 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 : 610110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610110 -515.41345 -515.41345 172.75111 -77.613144 162.26921 433.59727 -515.41345 0 610200 -515.41395 -515.41395 -2.0617833 4.0406426 -4.8740162 -5.3519762 -515.41395 0 610300 -515.41395 -515.41395 -1.12543 -1.7367451 -1.7204179 0.080872924 -515.41395 0 610400 -515.41395 -515.41395 -0.44697602 -0.7430866 -0.8370247 0.23918325 -515.41395 0 610500 -515.41395 -515.41395 0.046000791 0.055178102 0.045447475 0.037376797 -515.41395 0 610600 -515.41395 -515.41395 -0.00027699021 -0.0010194222 0.00027010239 -8.165087e-05 -515.41395 0 610648 -515.41395 -515.41395 -9.0272573e-05 -8.0269122e-05 -2.1923573e-05 -0.00016862502 -515.41395 0 Loop time of 0.943721 on 1 procs for 538 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.413452873 -515.413953413 -515.413953413 Force two-norm initial, final = 0.380524 1.61194e-07 Force max component initial, final = 0.342548 1.33213e-07 Final line search alpha, max atom move = 1 1.33213e-07 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82138 | 0.82138 | 0.82138 | 0.0 | 87.04 Neigh | 0.030638 | 0.030638 | 0.030638 | 0.0 | 3.25 Comm | 0.022788 | 0.022788 | 0.022788 | 0.0 | 2.41 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.07 Other | | 0.0681 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27951 ave 27951 max 27951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27951 Ave neighs/atom = 240.957 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 : 610648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610648 -515.38128 -515.38128 131.8341 -22.637827 77.556536 340.58358 -515.38128 0 610700 -515.38152 -515.38152 26.184294 50.159561 -0.33158898 28.724909 -515.38152 0 610800 -515.38153 -515.38153 -0.3239295 -0.28134784 0.19202557 -0.88246624 -515.38153 0 610900 -515.38153 -515.38153 -0.11320137 0.19045404 -0.11313891 -0.41691924 -515.38153 0 610970 -515.38153 -515.38153 -0.058942975 -0.076347217 -0.05353379 -0.046947918 -515.38153 0 Loop time of 0.570959 on 1 procs for 322 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.381278883 -515.381529659 -515.381529659 Force two-norm initial, final = 0.28161 0.000110751 Force max component initial, final = 0.269102 6.03302e-05 Final line search alpha, max atom move = 1 6.03302e-05 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49564 | 0.49564 | 0.49564 | 0.0 | 86.81 Neigh | 0.019021 | 0.019021 | 0.019021 | 0.0 | 3.33 Comm | 0.014009 | 0.014009 | 0.014009 | 0.0 | 2.45 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.07 Other | | 0.04175 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27931 ave 27931 max 27931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27931 Ave neighs/atom = 240.784 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 : 610970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610970 -515.37139 -515.37139 69.357965 -1.2327296 -8.9518252 218.25845 -515.37139 0 611000 -515.37145 -515.37145 3.5646302 2.0131561 6.0988173 2.5819171 -515.37145 0 611100 -515.37146 -515.37146 2.6478407 3.0967544 3.9465499 0.90021774 -515.37146 0 611200 -515.37146 -515.37146 -0.064507832 0.15206525 -0.59480408 0.24921534 -515.37146 0 611300 -515.37146 -515.37146 -0.041025193 -0.12374329 0.13482591 -0.1341582 -515.37146 0 611400 -515.37146 -515.37146 0.0027328532 0.00071649766 0.0049166047 0.0025654572 -515.37146 0 611500 -515.37146 -515.37146 8.0074332e-07 4.8750743e-07 6.0890831e-07 1.3058142e-06 -515.37146 0 611545 -515.37146 -515.37146 1.7821079e-09 1.2198699e-07 8.2531192e-08 -1.9917186e-07 -515.37146 0 Loop time of 1.01695 on 1 procs for 575 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.371389121 -515.371461714 -515.371461714 Force two-norm initial, final = 0.17404 2.00498e-10 Force max component initial, final = 0.172468 1.57381e-10 Final line search alpha, max atom move = 1 1.57381e-10 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89834 | 0.89834 | 0.89834 | 0.0 | 88.34 Neigh | 0.018105 | 0.018105 | 0.018105 | 0.0 | 1.78 Comm | 0.024194 | 0.024194 | 0.024194 | 0.0 | 2.38 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.07 Other | | 0.07546 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27929 ave 27929 max 27929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27929 Ave neighs/atom = 240.767 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 : 611545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611545 -515.38362 -515.38362 2.0548356 16.649483 -92.805251 82.320274 -515.38362 0 611600 -515.38366 -515.38366 1.0867562 3.5845852 0.29581199 -0.62012844 -515.38366 0 611700 -515.38366 -515.38366 -0.033984277 -0.20779119 0.076130884 0.029707474 -515.38366 0 611800 -515.38366 -515.38366 0.030611001 0.04849489 0.013127899 0.030210214 -515.38366 0 611900 -515.38366 -515.38366 9.5731173e-05 9.1696445e-05 0.0001009476 9.4549473e-05 -515.38366 0 612000 -515.38366 -515.38366 -6.2295415e-08 -1.2883358e-07 3.2852627e-07 -3.8657894e-07 -515.38366 0 612077 -515.38366 -515.38366 1.4052624e-08 1.711587e-08 1.6079742e-08 8.9622606e-09 -515.38366 0 Loop time of 0.921699 on 1 procs for 532 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.383617091 -515.383657463 -515.383657463 Force two-norm initial, final = 0.104982 2.63394e-11 Force max component initial, final = 0.0733388 1.35256e-11 Final line search alpha, max atom move = 1 1.35256e-11 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82519 | 0.82519 | 0.82519 | 0.0 | 89.53 Neigh | 0.0048699 | 0.0048699 | 0.0048699 | 0.0 | 0.53 Comm | 0.021375 | 0.021375 | 0.021375 | 0.0 | 2.32 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.07 Other | | 0.06952 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27943 ave 27943 max 27943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27943 Ave neighs/atom = 240.888 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 : 612077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612077 -515.41642 -515.41642 -52.344308 61.737546 -170.77716 -47.993306 -515.41642 0 612100 -515.41657 -515.41657 -1.0113406 -2.4964192 1.3819068 -1.9195093 -515.41657 0 612200 -515.41657 -515.41657 0.53943342 0.39007658 0.6498795 0.5783442 -515.41657 0 612300 -515.41657 -515.41657 0.5335797 0.38957698 0.39784997 0.81331215 -515.41657 0 612400 -515.41657 -515.41657 0.19382657 0.42415877 0.098277823 0.059043099 -515.41657 0 612480 -515.41657 -515.41657 -0.16077773 -0.17748936 -0.14888694 -0.1559569 -515.41657 0 Loop time of 0.688586 on 1 procs for 403 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.416424022 -515.416574408 -515.416574408 Force two-norm initial, final = 0.162749 0.000234512 Force max component initial, final = 0.134955 0.000140249 Final line search alpha, max atom move = 1 0.000140249 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61862 | 0.61862 | 0.61862 | 0.0 | 89.84 Neigh | 0.001694 | 0.001694 | 0.001694 | 0.0 | 0.25 Comm | 0.015944 | 0.015944 | 0.015944 | 0.0 | 2.32 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.07 Other | | 0.05175 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27943 ave 27943 max 27943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27943 Ave neighs/atom = 240.888 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 : 612480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612480 -515.46686 -515.46686 -88.112835 139.68642 -242.52667 -161.49825 -515.46686 0 612500 -515.46717 -515.46717 -0.61166337 -6.6456256 8.4385899 -3.6279544 -515.46717 0 612600 -515.4672 -515.4672 -2.4783081 -5.082071 1.3818221 -3.7346754 -515.4672 0 612700 -515.4672 -515.4672 -1.1397736 0.096483423 -0.98203261 -2.5337716 -515.4672 0 612800 -515.4672 -515.4672 -0.7281496 -1.7857516 -0.29782275 -0.10087447 -515.4672 0 612900 -515.4672 -515.4672 0.0039033578 0.0023181851 0.0079268531 0.0014650351 -515.4672 0 613000 -515.4672 -515.4672 0.0018785646 0.00049418549 0.0034845585 0.00165695 -515.4672 0 613100 -515.4672 -515.4672 1.111325e-05 6.9751453e-06 5.0310316e-05 -2.3945711e-05 -515.4672 0 613200 -515.4672 -515.4672 8.1036403e-07 6.0330972e-07 1.1517184e-06 6.7606393e-07 -515.4672 0 613300 -515.4672 -515.4672 -8.4644705e-09 -4.4887242e-09 -9.9809045e-10 -1.9906597e-08 -515.4672 0 613324 -515.4672 -515.4672 -1.8992862e-08 -1.4526943e-08 -1.9447756e-08 -2.3003889e-08 -515.4672 0 Loop time of 1.42977 on 1 procs for 844 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.466858455 -515.467196012 -515.467196012 Force two-norm initial, final = 0.271575 2.93465e-11 Force max component initial, final = 0.191646 1.81775e-11 Final line search alpha, max atom move = 1 1.81775e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2786 | 1.2786 | 1.2786 | 0.0 | 89.42 Neigh | 0.009819 | 0.009819 | 0.009819 | 0.0 | 0.69 Comm | 0.033465 | 0.033465 | 0.033465 | 0.0 | 2.34 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.02 Modify | 0.0009582 | 0.0009582 | 0.0009582 | 0.0 | 0.07 Other | | 0.1067 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27988 ave 27988 max 27988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27988 Ave neighs/atom = 241.276 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 613324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613324 -515.53037 -515.53037 -102.92613 245.7803 -306.45632 -248.10237 -515.53037 0 613400 -515.53087 -515.53087 -7.5807729 3.9187135 4.4892345 -31.150267 -515.53087 0 613500 -515.53088 -515.53088 1.3676187 2.1428097 0.070766267 1.8892802 -515.53088 0 613600 -515.53088 -515.53088 -0.51779875 -1.1065195 0.55767405 -1.0045508 -515.53088 0 613700 -515.53088 -515.53088 0.13550406 0.17324994 0.1602741 0.072988129 -515.53088 0 613800 -515.53088 -515.53088 -0.00055645789 -0.00091787001 -0.0015835224 0.00083201876 -515.53088 0 613900 -515.53088 -515.53088 -6.3267087e-06 -3.3128569e-05 5.6188821e-05 -4.2040378e-05 -515.53088 0 613937 -515.53088 -515.53088 5.7158694e-05 4.9115791e-05 6.8626656e-05 5.3733635e-05 -515.53088 0 Loop time of 1.08527 on 1 procs for 613 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 = -515.530365187 -515.530877624 -515.530877624 Force two-norm initial, final = 0.382716 1.06519e-07 Force max component initial, final = 0.242144 5.42255e-08 Final line search alpha, max atom move = 1 5.42255e-08 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9445 | 0.9445 | 0.9445 | 0.0 | 87.03 Neigh | 0.033536 | 0.033536 | 0.033536 | 0.0 | 3.09 Comm | 0.02656 | 0.02656 | 0.02656 | 0.0 | 2.45 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00069666 | 0.00069666 | 0.00069666 | 0.0 | 0.06 Other | | 0.07982 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27998 ave 27998 max 27998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27998 Ave neighs/atom = 241.362 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 613937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613937 -515.60061 -515.60061 -101.40219 355.00377 -360.2756 -298.93475 -515.60061 0 614000 -515.6012 -515.6012 43.578589 10.10583 73.390111 47.239825 -515.6012 0 614100 -515.60121 -515.60121 -1.5724802 -1.5145217 -5.4060603 2.2031415 -515.60121 0 614200 -515.60122 -515.60122 1.9813565 0.34845337 0.7885394 4.8070767 -515.60122 0 614300 -515.60122 -515.60122 0.40346754 -0.48178008 0.40927343 1.2829093 -515.60122 0 614400 -515.60122 -515.60122 -0.0013306614 -0.0063065954 -0.004332413 0.0066470242 -515.60122 0 614500 -515.60122 -515.60122 0.00042386434 0.00049033357 0.00017993814 0.00060132131 -515.60122 0 614583 -515.60122 -515.60122 0.00023152673 0.00017091731 0.00041731475 0.00010634813 -515.60122 0 Loop time of 1.13061 on 1 procs for 646 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.600613025 -515.601215663 -515.601215663 Force two-norm initial, final = 0.477555 3.68456e-07 Force max component initial, final = 0.284641 3.29721e-07 Final line search alpha, max atom move = 1 3.29721e-07 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97203 | 0.97203 | 0.97203 | 0.0 | 85.97 Neigh | 0.046512 | 0.046512 | 0.046512 | 0.0 | 4.11 Comm | 0.028283 | 0.028283 | 0.028283 | 0.0 | 2.50 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.06 Other | | 0.0829 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27998 ave 27998 max 27998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27998 Ave neighs/atom = 241.362 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 614583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614583 -515.66952 -515.66952 -86.063547 447.73623 -400.16933 -305.75754 -515.66952 0 614600 -515.67002 -515.67002 13.040396 14.736973 5.4616573 18.922558 -515.67002 0 614700 -515.67008 -515.67008 -0.58790457 1.7944187 -2.8280187 -0.73011375 -515.67008 0 614800 -515.67008 -515.67008 -0.015260626 1.0014794 -0.27303258 -0.77422869 -515.67008 0 614900 -515.67008 -515.67008 0.28487889 0.38943181 0.51370743 -0.048502558 -515.67008 0 615000 -515.67008 -515.67008 0.0064744956 0.021656374 0.016042908 -0.018275795 -515.67008 0 615100 -515.67008 -515.67008 9.7095364e-06 6.045315e-05 -0.00010874999 7.7425452e-05 -515.67008 0 615134 -515.67008 -515.67008 1.7877936e-07 -2.3169822e-06 2.1744723e-07 2.635873e-06 -515.67008 0 Loop time of 0.946019 on 1 procs for 551 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 = -515.669515833 -515.670081938 -515.670081938 Force two-norm initial, final = 0.542346 3.49511e-09 Force max component initial, final = 0.353706 2.08241e-09 Final line search alpha, max atom move = 1 2.08241e-09 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83144 | 0.83144 | 0.83144 | 0.0 | 87.89 Neigh | 0.021229 | 0.021229 | 0.021229 | 0.0 | 2.24 Comm | 0.022849 | 0.022849 | 0.022849 | 0.0 | 2.42 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.07 Other | | 0.06969 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28010 ave 28010 max 28010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28010 Ave neighs/atom = 241.466 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 : 615134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615134 -515.72775 -515.72775 -59.054506 509.60147 -422.34313 -264.42186 -515.72775 0 615200 -515.72816 -515.72816 -5.0956353 -2.5282455 -7.6325181 -5.1261423 -515.72816 0 615300 -515.72816 -515.72816 -0.068418173 -0.38498307 0.11407271 0.065655848 -515.72816 0 615400 -515.72816 -515.72816 0.0006817896 0.040060463 -0.0072593611 -0.030755734 -515.72816 0 615500 -515.72816 -515.72816 0.000264342 0.00026640092 0.00027188468 0.00025474038 -515.72816 0 615567 -515.72816 -515.72816 4.292189e-08 5.1496435e-08 5.4956255e-08 2.2312982e-08 -515.72816 0 Loop time of 0.75499 on 1 procs for 433 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.727746037 -515.728160667 -515.728160667 Force two-norm initial, final = 0.568987 7.57079e-11 Force max component initial, final = 0.402545 4.34172e-11 Final line search alpha, max atom move = 1 4.34172e-11 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66129 | 0.66129 | 0.66129 | 0.0 | 87.59 Neigh | 0.019036 | 0.019036 | 0.019036 | 0.0 | 2.52 Comm | 0.018402 | 0.018402 | 0.018402 | 0.0 | 2.44 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.06 Other | | 0.05569 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28014 ave 28014 max 28014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28014 Ave neighs/atom = 241.5 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 : 615567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615567 -515.7656 -515.7656 -24.038958 528.10473 -423.86495 -176.35665 -515.7656 0 615600 -515.76581 -515.76581 0.80020674 -1.9688201 3.0516168 1.3178235 -515.76581 0 615700 -515.76582 -515.76582 -0.25346075 -0.67270042 -0.32912761 0.24144577 -515.76582 0 615800 -515.76582 -515.76582 0.15072171 0.17255482 0.23060075 0.049009565 -515.76582 0 615900 -515.76582 -515.76582 -0.30615445 -0.20758168 -0.32070339 -0.3901783 -515.76582 0 616000 -515.76582 -515.76582 -0.0092217313 0.020483042 -0.02613153 -0.022016706 -515.76582 0 616100 -515.76582 -515.76582 0.00014941186 0.00084565529 0.0013688114 -0.0017662311 -515.76582 0 616200 -515.76582 -515.76582 -0.00014308037 -0.00014132818 -0.00014595719 -0.00014195573 -515.76582 0 616300 -515.76582 -515.76582 -1.5442186e-06 -5.6445949e-06 2.5706406e-06 -1.5587014e-06 -515.76582 0 616393 -515.76582 -515.76582 -8.7503063e-08 -1.3352627e-07 -6.5030218e-08 -6.3952703e-08 -515.76582 0 Loop time of 1.41056 on 1 procs for 826 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.765603049 -515.76582184 -515.76582184 Force two-norm initial, final = 0.554907 1.32404e-10 Force max component initial, final = 0.417134 1.05437e-10 Final line search alpha, max atom move = 1 1.05437e-10 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2441 | 1.2441 | 1.2441 | 0.0 | 88.20 Neigh | 0.025441 | 0.025441 | 0.025441 | 0.0 | 1.80 Comm | 0.034049 | 0.034049 | 0.034049 | 0.0 | 2.41 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.0009408 | 0.0009408 | 0.0009408 | 0.0 | 0.07 Other | | 0.1058 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28012 ave 28012 max 28012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28012 Ave neighs/atom = 241.483 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 : 616393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616393 -515.7741 -515.7741 15.010068 496.25892 -403.36329 -47.865424 -515.7741 0 616400 -515.77419 -515.77419 3.3537258 6.5608674 3.3809984 0.11931171 -515.77419 0 616500 -515.7742 -515.7742 0.6326071 0.36234122 -0.56214237 2.0976224 -515.7742 0 616600 -515.7742 -515.7742 0.14534609 0.25061147 0.0038050965 0.1816217 -515.7742 0 616700 -515.7742 -515.7742 0.018548528 0.022744651 0.023260407 0.0096405256 -515.7742 0 616800 -515.7742 -515.7742 -0.00018398785 0.00023667838 -2.0923557e-05 -0.00076771838 -515.7742 0 616900 -515.7742 -515.7742 -3.2609679e-06 -1.7235022e-05 4.492606e-06 2.9595122e-06 -515.7742 0 617000 -515.7742 -515.7742 2.8778484e-08 3.7939435e-08 1.9569037e-08 2.882698e-08 -515.7742 0 617011 -515.7742 -515.7742 -1.2681463e-08 -1.2810199e-08 -1.2352359e-08 -1.2881831e-08 -515.7742 0 Loop time of 1.0484 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 = -515.774104539 -515.774195724 -515.774195724 Force two-norm initial, final = 0.506718 2.13557e-11 Force max component initial, final = 0.391968 1.0175e-11 Final line search alpha, max atom move = 1 1.0175e-11 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93703 | 0.93703 | 0.93703 | 0.0 | 89.38 Neigh | 0.0057571 | 0.0057571 | 0.0057571 | 0.0 | 0.55 Comm | 0.025417 | 0.025417 | 0.025417 | 0.0 | 2.42 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 0.07 Other | | 0.07933 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27985 ave 27985 max 27985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27985 Ave neighs/atom = 241.25 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 : 617011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617011 -515.74613 -515.74613 54.970367 415.10067 -361.4825 111.29293 -515.74613 0 617100 -515.74629 -515.74629 -2.3754627 -0.077910023 -8.0951605 1.0466824 -515.74629 0 617200 -515.74629 -515.74629 0.1646705 1.3807115 -1.5790511 0.6923511 -515.74629 0 617300 -515.74629 -515.74629 0.44847832 0.26023803 0.49921325 0.58598368 -515.74629 0 617400 -515.74629 -515.74629 0.013811154 0.0072758648 0.04612246 -0.011964862 -515.74629 0 617500 -515.74629 -515.74629 0.00035623439 -0.0014507268 0.0015438094 0.00097562058 -515.74629 0 617516 -515.74629 -515.74629 0.00041487553 0.0013366406 -0.0016364927 0.0015444787 -515.74629 0 Loop time of 0.860588 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 = -515.746133509 -515.746291173 -515.746291173 Force two-norm initial, final = 0.446517 2.68699e-06 Force max component initial, final = 0.327866 1.29287e-06 Final line search alpha, max atom move = 1 1.29287e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76468 | 0.76468 | 0.76468 | 0.0 | 88.86 Neigh | 0.010429 | 0.010429 | 0.010429 | 0.0 | 1.21 Comm | 0.020472 | 0.020472 | 0.020472 | 0.0 | 2.38 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.07 Other | | 0.06426 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27989 ave 27989 max 27989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27989 Ave neighs/atom = 241.284 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 : 617516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617516 -515.67746 -515.67746 94.35638 294.36947 -300.99789 289.69755 -515.67746 0 617600 -515.67798 -515.67798 5.2923945 -0.71975017 8.2543309 8.3426029 -515.67798 0 617700 -515.67798 -515.67798 0.41612888 -0.046559836 0.31999174 0.97495473 -515.67798 0 617800 -515.67798 -515.67798 -0.0096376993 -0.030686332 -0.005077653 0.0068508866 -515.67798 0 617900 -515.67798 -515.67798 -0.0077365688 -0.031961957 0.013875472 -0.0051232218 -515.67798 0 618000 -515.67798 -515.67798 -1.5532714e-07 -3.7668901e-07 2.2893166e-07 -3.1822406e-07 -515.67798 0 618051 -515.67798 -515.67798 -3.7015426e-07 -1.7636106e-06 -2.1915454e-07 8.7230241e-07 -515.67798 0 Loop time of 0.891993 on 1 procs for 535 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.677455647 -515.677981748 -515.677981748 Force two-norm initial, final = 0.417857 1.58074e-09 Force max component initial, final = 0.237753 1.39301e-09 Final line search alpha, max atom move = 1 1.39301e-09 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78946 | 0.78946 | 0.78946 | 0.0 | 88.51 Neigh | 0.013912 | 0.013912 | 0.013912 | 0.0 | 1.56 Comm | 0.021828 | 0.021828 | 0.021828 | 0.0 | 2.45 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.07 Other | | 0.06603 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27994 ave 27994 max 27994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27994 Ave neighs/atom = 241.328 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 : 618051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618051 -515.56744 -515.56744 133.49548 151.15681 -226.82906 476.1587 -515.56744 0 618100 -515.56866 -515.56866 24.133249 -11.076453 59.099857 24.376344 -515.56866 0 618200 -515.56871 -515.56871 0.86726999 -1.1238097 3.0035992 0.72202047 -515.56871 0 618300 -515.56871 -515.56871 -0.037655711 -0.010028886 -0.064876845 -0.0380614 -515.56871 0 618400 -515.56871 -515.56871 -0.11574665 -0.1280799 -0.2539987 0.034838635 -515.56871 0 618500 -515.56871 -515.56871 -1.2606823e-05 -1.8484225e-05 2.9474832e-07 -1.9630992e-05 -515.56871 0 618503 -515.56871 -515.56871 6.1805594e-06 0.00017536178 2.0654985e-06 -0.0001588856 -515.56871 0 Loop time of 0.750209 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 = -515.567444813 -515.568705424 -515.568705424 Force two-norm initial, final = 0.464454 5.26174e-07 Force max component initial, final = 0.37614 1.38543e-07 Final line search alpha, max atom move = 1 1.38543e-07 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64894 | 0.64894 | 0.64894 | 0.0 | 86.50 Neigh | 0.028565 | 0.028565 | 0.028565 | 0.0 | 3.81 Comm | 0.018628 | 0.018628 | 0.018628 | 0.0 | 2.48 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.07 Other | | 0.05342 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27980 ave 27980 max 27980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27980 Ave neighs/atom = 241.207 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 : 618503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618503 -515.41943 -515.41943 173.08571 5.8559837 -147.67319 661.07435 -515.41943 0 618600 -515.42179 -515.42179 2.509484 20.21078 -19.049122 6.3667942 -515.42179 0 618700 -515.4218 -515.4218 0.39026872 0.58005821 0.013563376 0.57718458 -515.4218 0 618800 -515.4218 -515.4218 0.0096632082 0.001908515 0.015186321 0.011894788 -515.4218 0 618900 -515.4218 -515.4218 -1.8658607e-08 1.4029128e-06 -2.4920358e-06 1.0331472e-06 -515.4218 0 618925 -515.4218 -515.4218 -1.6801247e-08 -2.1032694e-07 7.5537884e-08 8.4385313e-08 -515.4218 0 Loop time of 0.744997 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 = -515.419431175 -515.421796852 -515.421796852 Force two-norm initial, final = 0.58018 4.09119e-10 Force max component initial, final = 0.522282 1.66213e-10 Final line search alpha, max atom move = 1 1.66213e-10 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64423 | 0.64423 | 0.64423 | 0.0 | 86.47 Neigh | 0.02746 | 0.02746 | 0.02746 | 0.0 | 3.69 Comm | 0.018339 | 0.018339 | 0.018339 | 0.0 | 2.46 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.07 Other | | 0.05438 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27980 ave 27980 max 27980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27980 Ave neighs/atom = 241.207 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 : 618925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618925 -515.24064 -515.24064 216.91705 -117.19561 -71.191111 839.13787 -515.24064 0 619000 -515.2444 -515.2444 16.549518 7.1509872 5.4731156 37.024453 -515.2444 0 619100 -515.24443 -515.24443 -1.711056 -2.4674525 -4.1521156 1.4864 -515.24443 0 619200 -515.24443 -515.24443 -0.3813589 0.94286684 -0.66757488 -1.4193687 -515.24443 0 619300 -515.24443 -515.24443 0.14796556 0.13495562 0.15349743 0.15544364 -515.24443 0 619400 -515.24443 -515.24443 0.0014399329 0.0054371867 0.0004854076 -0.0016027955 -515.24443 0 619500 -515.24443 -515.24443 6.1287393e-05 -0.00068625961 0.00036209986 0.00050802193 -515.24443 0 619600 -515.24443 -515.24443 6.8598565e-07 1.2850189e-06 6.3962662e-07 1.3331144e-07 -515.24443 0 619700 -515.24443 -515.24443 1.0149871e-09 6.6716931e-08 -1.9048967e-07 1.268177e-07 -515.24443 0 619750 -515.24443 -515.24443 -1.92403e-08 -2.3125182e-08 -2.1311923e-08 -1.3283794e-08 -515.24443 0 Loop time of 1.42712 on 1 procs for 825 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.240636536 -515.244431749 -515.244431749 Force two-norm initial, final = 0.72619 2.83231e-11 Force max component initial, final = 0.663086 1.8281e-11 Final line search alpha, max atom move = 1 1.8281e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2306 | 1.2306 | 1.2306 | 0.0 | 86.23 Neigh | 0.057413 | 0.057413 | 0.057413 | 0.0 | 4.02 Comm | 0.035653 | 0.035653 | 0.035653 | 0.0 | 2.50 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00091362 | 0.00091362 | 0.00091362 | 0.0 | 0.06 Other | | 0.1024 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27956 ave 27956 max 27956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27956 Ave neighs/atom = 241 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 : 619750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619750 -515.04162 -515.04162 267.96356 -195.75237 -2.1941436 1001.8372 -515.04162 0 619800 -515.04675 -515.04675 -80.907126 -110.54514 -152.78938 20.613142 -515.04675 0 619900 -515.04705 -515.04705 0.06452534 6.4426724 0.062859302 -6.3119556 -515.04705 0 620000 -515.04705 -515.04705 -0.51255684 -1.9341187 -2.466952 2.8634002 -515.04705 0 620100 -515.04705 -515.04705 1.2924259 0.53952388 1.1924017 2.145352 -515.04705 0 620200 -515.04705 -515.04705 -0.14329886 -0.14086797 -0.10648333 -0.18254528 -515.04705 0 620300 -515.04705 -515.04705 0.00083743967 0.0023428508 8.6357271e-05 8.3110945e-05 -515.04705 0 620400 -515.04705 -515.04705 0.00010386656 8.9795626e-05 0.0001091444 0.00011265965 -515.04705 0 620500 -515.04705 -515.04705 -2.5602757e-08 1.8304935e-07 2.5494542e-07 -5.1480304e-07 -515.04705 0 620596 -515.04705 -515.04705 -4.3291859e-09 -1.9062132e-08 1.1816148e-08 -5.7415742e-09 -515.04705 0 Loop time of 1.48896 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 = -515.041617141 -515.04705096 -515.04705096 Force two-norm initial, final = 0.867193 2.13161e-11 Force max component initial, final = 0.791859 1.50751e-11 Final line search alpha, max atom move = 1 1.50751e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2972 | 1.2972 | 1.2972 | 0.0 | 87.12 Neigh | 0.042582 | 0.042582 | 0.042582 | 0.0 | 2.86 Comm | 0.036722 | 0.036722 | 0.036722 | 0.0 | 2.47 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.02 Modify | 0.00099969 | 0.00099969 | 0.00099969 | 0.0 | 0.07 Other | | 0.1112 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27928 ave 27928 max 27928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27928 Ave neighs/atom = 240.759 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 : 620596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620596 -514.83517 -514.83517 325.58819 -215.94598 54.729344 1137.9812 -514.83517 0 620600 -514.83875 -514.83875 -1545.8081 -1692.6628 -2167.6399 -777.12168 -514.83875 0 620700 -514.84224 -514.84224 117.13535 133.63131 86.237626 131.5371 -514.84224 0 620800 -514.84227 -514.84227 -0.13614483 2.3623096 3.7803117 -6.5510557 -514.84227 0 620900 -514.84227 -514.84227 0.83285912 1.4278781 0.51919291 0.55150639 -514.84227 0 621000 -514.84227 -514.84227 -0.081542563 -0.070654609 -0.24781933 0.073846248 -514.84227 0 621100 -514.84227 -514.84227 -0.010605723 0.012750987 -0.01319755 -0.031370605 -514.84227 0 621200 -514.84227 -514.84227 0.023799107 0.017393673 0.03061657 0.023387079 -514.84227 0 621300 -514.84227 -514.84227 -0.019404965 -0.017827916 -0.024772394 -0.015614585 -514.84227 0 621400 -514.84227 -514.84227 9.1786249e-08 3.5044133e-06 7.556684e-06 -1.0785739e-05 -514.84227 0 621500 -514.84227 -514.84227 3.1208765e-09 1.2321935e-08 -1.5088866e-08 1.2129561e-08 -514.84227 0 621533 -514.84227 -514.84227 -1.8370149e-09 -6.5243322e-09 -6.2452234e-09 7.2585108e-09 -514.84227 0 Loop time of 1.62696 on 1 procs for 937 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.835172149 -514.842271371 -514.842271371 Force two-norm initial, final = 0.980531 2.32922e-11 Force max component initial, final = 0.899788 5.73882e-12 Final line search alpha, max atom move = 1 5.73882e-12 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4157 | 1.4157 | 1.4157 | 0.0 | 87.02 Neigh | 0.050109 | 0.050109 | 0.050109 | 0.0 | 3.08 Comm | 0.040674 | 0.040674 | 0.040674 | 0.0 | 2.50 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.0011075 | 0.0011075 | 0.0011075 | 0.0 | 0.07 Other | | 0.1191 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27928 ave 27928 max 27928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27928 Ave neighs/atom = 240.759 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 : 621533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621533 -514.79572 -514.79572 107.13834 39.605664 -71.116105 352.92547 -514.79572 0 621600 -514.79621 -514.79621 -15.165376 2.2743871 -29.370062 -18.400454 -514.79621 0 621700 -514.79622 -514.79622 -0.41635762 -2.3691828 1.7447077 -0.62459777 -514.79622 0 621800 -514.79622 -514.79622 1.4823056 0.5094921 1.524866 2.4125587 -514.79622 0 621900 -514.79622 -514.79622 -0.023463114 0.086056846 -0.26279496 0.10634877 -514.79622 0 622000 -514.79622 -514.79622 0.0020006574 0.0037716226 -0.0014285699 0.0036589196 -514.79622 0 622100 -514.79622 -514.79622 4.8815084e-05 0.00037969656 -0.0005344346 0.00030118329 -514.79622 0 622200 -514.79622 -514.79622 5.5811817e-06 -4.389084e-05 -4.3877332e-05 0.00010451172 -514.79622 0 622300 -514.79622 -514.79622 -5.8599804e-08 9.7642053e-07 5.8136563e-07 -1.7335856e-06 -514.79622 0 622400 -514.79622 -514.79622 2.3989145e-08 3.8409195e-08 5.4669771e-08 -2.1111532e-08 -514.79622 0 622433 -514.79622 -514.79622 -1.3003693e-08 -1.7252004e-09 -3.6121858e-08 -1.1640216e-09 -514.79622 0 Loop time of 1.5061 on 1 procs for 900 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.795724139 -514.796215745 -514.796215745 Force two-norm initial, final = 0.297339 2.9363e-11 Force max component initial, final = 0.279186 2.85791e-11 Final line search alpha, max atom move = 1 2.85791e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.326 | 1.326 | 1.326 | 0.0 | 88.04 Neigh | 0.031782 | 0.031782 | 0.031782 | 0.0 | 2.11 Comm | 0.036491 | 0.036491 | 0.036491 | 0.0 | 2.42 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.0010991 | 0.0010991 | 0.0010991 | 0.0 | 0.07 Other | | 0.1106 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27928 ave 27928 max 27928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27928 Ave neighs/atom = 240.759 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 : 622433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622433 -514.58531 -514.58531 417.40424 -143.58443 108.83452 1286.9626 -514.58531 0 622500 -514.59446 -514.59446 17.154792 9.9502765 10.604105 30.909996 -514.59446 0 622600 -514.59475 -514.59475 -9.206141 -8.8736151 -7.7937069 -10.951101 -514.59475 0 622700 -514.59475 -514.59475 1.4789676 2.49513 0.21592651 1.7258461 -514.59475 0 622800 -514.59475 -514.59475 0.0044950338 0.0016406463 0.0063345375 0.0055099178 -514.59475 0 622900 -514.59475 -514.59475 1.3519584e-05 -0.00015292544 0.00014711621 4.6367982e-05 -514.59475 0 623000 -514.59475 -514.59475 7.5106688e-08 7.6947667e-08 -7.9988406e-07 9.4825646e-07 -514.59475 0 Loop time of 0.967356 on 1 procs for 567 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.58531454 -514.594749516 -514.594749516 Force two-norm initial, final = 1.0947 9.93454e-10 Force max component initial, final = 1.01821 7.50237e-10 Final line search alpha, max atom move = 1 7.50237e-10 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82447 | 0.82447 | 0.82447 | 0.0 | 85.23 Neigh | 0.049547 | 0.049547 | 0.049547 | 0.0 | 5.12 Comm | 0.024347 | 0.024347 | 0.024347 | 0.0 | 2.52 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.06 Other | | 0.06825 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27924 ave 27924 max 27924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27924 Ave neighs/atom = 240.724 Neighbor list builds = 69 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 623000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623000 -514.4036 -514.4036 463.40124 -55.300037 138.20279 1307.301 -514.4036 0 623100 -514.41376 -514.41376 -13.426962 -15.505809 -10.727703 -14.047374 -514.41376 0 623200 -514.41378 -514.41378 6.6067117 7.6174151 1.1325247 11.070195 -514.41378 0 623300 -514.41378 -514.41378 0.39801576 1.1259942 0.19429615 -0.12624307 -514.41378 0 623400 -514.41378 -514.41378 -1.0046572 -0.95216229 -2.3471144 0.28530519 -514.41378 0 623469 -514.41378 -514.41378 0.03096827 0.027734115 0.060698594 0.0044721007 -514.41378 0 Loop time of 0.849405 on 1 procs for 469 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.403596636 -514.413784323 -514.413784323 Force two-norm initial, final = 1.10502 5.53077e-05 Force max component initial, final = 1.03499 4.80852e-05 Final line search alpha, max atom move = 1 4.80852e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7056 | 0.7056 | 0.7056 | 0.0 | 83.07 Neigh | 0.061105 | 0.061105 | 0.061105 | 0.0 | 7.19 Comm | 0.022135 | 0.022135 | 0.022135 | 0.0 | 2.61 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.06 Other | | 0.05993 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27888 ave 27888 max 27888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27888 Ave neighs/atom = 240.414 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 : 623469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623469 -514.25216 -514.25216 487.69834 57.368211 151.52915 1254.1977 -514.25216 0 623500 -514.26046 -514.26046 -114.50726 -397.85248 199.43147 -145.10077 -514.26046 0 623600 -514.26205 -514.26205 1.2941444 0.42859625 7.3201253 -3.8662883 -514.26205 0 623700 -514.2621 -514.2621 0.3709904 0.084923725 0.4520505 0.57599699 -514.2621 0 623800 -514.2621 -514.2621 0.39471666 0.55524055 0.65628321 -0.027373774 -514.2621 0 623900 -514.2621 -514.2621 0.00070671196 0.0012685247 -0.0046445118 0.005496123 -514.2621 0 624000 -514.2621 -514.2621 -2.0217197e-05 5.8822e-06 -2.6269295e-05 -4.0264497e-05 -514.2621 0 624100 -514.2621 -514.2621 3.2759219e-06 4.6689413e-06 2.7877418e-07 4.8800502e-06 -514.2621 0 624200 -514.2621 -514.2621 1.5076386e-07 1.4787183e-07 1.5205714e-07 1.5236261e-07 -514.2621 0 624223 -514.2621 -514.2621 -8.1859463e-09 -1.7157343e-08 -7.2720077e-09 -1.2848804e-10 -514.2621 0 Loop time of 1.31012 on 1 procs for 754 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 = -514.252161051 -514.262096939 -514.262096939 Force two-norm initial, final = 1.0589 6.40903e-11 Force max component initial, final = 0.99372 1.835e-11 Final line search alpha, max atom move = 1 1.835e-11 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1176 | 1.1176 | 1.1176 | 0.0 | 85.31 Neigh | 0.065247 | 0.065247 | 0.065247 | 0.0 | 4.98 Comm | 0.033028 | 0.033028 | 0.033028 | 0.0 | 2.52 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.00091648 | 0.00091648 | 0.00091648 | 0.0 | 0.07 Other | | 0.09309 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27805 ave 27805 max 27805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27805 Ave neighs/atom = 239.698 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 : 624223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624223 -514.13551 -514.13551 476.313 159.0771 144.8735 1124.9884 -514.13551 0 624300 -514.14373 -514.14373 -4.3136468 38.287465 1.1632352 -52.391641 -514.14373 0 624400 -514.14401 -514.14401 -3.2877373 -2.5995271 -4.4751776 -2.7885071 -514.14401 0 624500 -514.14402 -514.14402 0.30913326 0.092664178 -0.30590202 1.1406376 -514.14402 0 624575 -514.14402 -514.14402 -0.014549913 -0.017121383 -0.011832454 -0.0146959 -514.14402 0 Loop time of 0.665267 on 1 procs for 352 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.135506178 -514.144015911 -514.144015911 Force two-norm initial, final = 0.95601 2.64126e-05 Force max component initial, final = 0.892121 1.35886e-05 Final line search alpha, max atom move = 1 1.35886e-05 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54627 | 0.54627 | 0.54627 | 0.0 | 82.11 Neigh | 0.054517 | 0.054517 | 0.054517 | 0.0 | 8.19 Comm | 0.017487 | 0.017487 | 0.017487 | 0.0 | 2.63 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.07 Other | | 0.04646 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27745 ave 27745 max 27745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27745 Ave neighs/atom = 239.181 Neighbor list builds = 76 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 624575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624575 -514.05314 -514.05314 427.77859 229.52562 123.04379 930.76636 -514.05314 0 624600 -514.05813 -514.05813 28.694546 37.749396 10.215469 38.118774 -514.05813 0 624700 -514.05933 -514.05933 -3.3095528 7.6511463 -6.5678663 -11.011938 -514.05933 0 624800 -514.05933 -514.05933 -2.7954148 -3.1700961 -0.47791643 -4.738232 -514.05933 0 624900 -514.05933 -514.05933 -1.6476802 -1.082849 -0.37255397 -3.4876375 -514.05933 0 625000 -514.05933 -514.05933 1.7984625 3.6154447 -7.3947861 9.1747288 -514.05933 0 625100 -514.05933 -514.05933 -0.071538033 -0.69376137 0.73484739 -0.25570012 -514.05933 0 625200 -514.05933 -514.05933 -0.09171872 -0.082486437 -0.081153662 -0.11151606 -514.05933 0 625252 -514.05933 -514.05933 -0.0016245419 0.0022990248 -0.014071343 0.0068986922 -514.05933 0 Loop time of 1.15807 on 1 procs for 677 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.053141463 -514.059334397 -514.059334397 Force two-norm initial, final = 0.803959 2.44027e-05 Force max component initial, final = 0.738755 1.1177e-05 Final line search alpha, max atom move = 1 1.1177e-05 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98361 | 0.98361 | 0.98361 | 0.0 | 84.93 Neigh | 0.064496 | 0.064496 | 0.064496 | 0.0 | 5.57 Comm | 0.028922 | 0.028922 | 0.028922 | 0.0 | 2.50 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.07 Other | | 0.0801 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27711 ave 27711 max 27711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27711 Ave neighs/atom = 238.888 Neighbor list builds = 93 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 625252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625252 -514.0011 -514.0011 339.71559 241.6454 90.263906 687.23747 -514.0011 0 625300 -514.00428 -514.00428 25.032301 14.715379 10.234511 50.147013 -514.00428 0 625400 -514.00466 -514.00466 2.5064391 9.6345571 -0.20756353 -1.9076762 -514.00466 0 625500 -514.00467 -514.00467 0.62097076 -0.4949825 3.3979289 -1.0400341 -514.00467 0 625600 -514.00467 -514.00467 0.00063738495 -0.10885864 0.28352035 -0.17274956 -514.00467 0 625700 -514.00467 -514.00467 0.033575527 0.068292404 0.024169594 0.0082645839 -514.00467 0 625800 -514.00467 -514.00467 0.011246341 -0.0080308838 0.023421259 0.018348649 -514.00467 0 625900 -514.00467 -514.00467 0.01570837 0.01729627 0.022291378 0.0075374625 -514.00467 0 625986 -514.00467 -514.00467 3.2120283e-05 8.1493112e-06 -3.5433708e-05 0.00012364525 -514.00467 0 Loop time of 1.29301 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 = -514.001100299 -514.004671099 -514.004671099 Force two-norm initial, final = 0.608517 1.91302e-06 Force max component initial, final = 0.545907 4.07939e-07 Final line search alpha, max atom move = 1 4.07939e-07 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.106 | 1.106 | 1.106 | 0.0 | 85.54 Neigh | 0.061622 | 0.061622 | 0.061622 | 0.0 | 4.77 Comm | 0.032375 | 0.032375 | 0.032375 | 0.0 | 2.50 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00088525 | 0.00088525 | 0.00088525 | 0.0 | 0.07 Other | | 0.09192 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27687 ave 27687 max 27687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27687 Ave neighs/atom = 238.681 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 : 625986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625986 -513.97407 -513.97407 212.64383 178.72189 49.224931 409.98466 -513.97407 0 626000 -513.97489 -513.97489 24.413239 59.311001 12.536408 1.3923095 -513.97489 0 626100 -513.97541 -513.97541 -14.179633 -36.101655 1.8886986 -8.3259434 -513.97541 0 626200 -513.97541 -513.97541 -0.53941677 3.3578549 -2.76976 -2.2063452 -513.97541 0 626300 -513.97542 -513.97542 -0.071539574 -0.6050848 0.43297653 -0.042510455 -513.97542 0 626400 -513.97542 -513.97542 0.13254851 0.3201287 0.28063556 -0.20311873 -513.97542 0 626500 -513.97542 -513.97542 0.078809956 0.025536534 0.00051890838 0.21037442 -513.97542 0 626600 -513.97542 -513.97542 -0.0091467641 -0.09700175 -0.0012219629 0.070783421 -513.97542 0 626700 -513.97542 -513.97542 0.11607848 0.11033408 0.11807286 0.1198285 -513.97542 0 626784 -513.97542 -513.97542 -0.00027311481 0.015169951 -0.0072250552 -0.0087642404 -513.97542 0 Loop time of 1.34982 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 = -513.974070781 -513.975415541 -513.975415541 Force two-norm initial, final = 0.372137 1.72535e-05 Force max component initial, final = 0.325882 1.2062e-05 Final line search alpha, max atom move = 1 1.2062e-05 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1654 | 1.1654 | 1.1654 | 0.0 | 86.33 Neigh | 0.054701 | 0.054701 | 0.054701 | 0.0 | 4.05 Comm | 0.03319 | 0.03319 | 0.03319 | 0.0 | 2.46 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.01 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.07 Other | | 0.09549 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27693 ave 27693 max 27693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27693 Ave neighs/atom = 238.733 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 : 626784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626784 -513.96775 -513.96775 60.952294 63.392853 4.1247407 115.33929 -513.96775 0 626800 -513.96784 -513.96784 0.29883073 -5.1038123 -1.937929 7.9382334 -513.96784 0 626900 -513.9679 -513.9679 -0.72935837 -0.51337559 -0.90801387 -0.76668566 -513.9679 0 627000 -513.9679 -513.9679 1.2442098 1.442031 1.0484636 1.2421348 -513.9679 0 627100 -513.9679 -513.9679 0.45926167 0.38264384 0.053535973 0.9416052 -513.9679 0 627200 -513.9679 -513.9679 -0.0023450689 0.043167259 -0.046768158 -0.0034343078 -513.9679 0 627300 -513.9679 -513.9679 -4.8373525e-05 -9.1553618e-05 2.6590341e-05 -8.0157299e-05 -513.9679 0 627400 -513.9679 -513.9679 -4.339127e-07 -9.8062817e-06 1.1852802e-05 -3.3482587e-06 -513.9679 0 627486 -513.9679 -513.9679 -1.3823017e-07 -1.1891654e-07 -1.6202598e-07 -1.3374799e-07 -513.9679 0 Loop time of 1.215 on 1 procs for 702 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.967749219 -513.967901696 -513.967901696 Force two-norm initial, final = 0.110068 2.67443e-10 Force max component initial, final = 0.0917161 1.28856e-10 Final line search alpha, max atom move = 1 1.28856e-10 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0698 | 1.0698 | 1.0698 | 0.0 | 88.05 Neigh | 0.024996 | 0.024996 | 0.024996 | 0.0 | 2.06 Comm | 0.029234 | 0.029234 | 0.029234 | 0.0 | 2.41 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.01 Modify | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 0.07 Other | | 0.08997 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27687 ave 27687 max 27687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27687 Ave neighs/atom = 238.681 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 : 627486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627486 -513.98064 -513.98064 -98.467743 -70.294389 -42.034663 -183.07418 -513.98064 0 627500 -513.98081 -513.98081 -76.691289 -70.028219 -83.949542 -76.096107 -513.98081 0 627600 -513.98096 -513.98096 -2.9827736 -2.6400985 -4.2676223 -2.0405998 -513.98096 0 627700 -513.98096 -513.98096 -4.2162327 -4.9677042 -1.7010126 -5.9799812 -513.98096 0 627800 -513.98096 -513.98096 -1.7405495 -2.07583 -1.1562383 -1.9895802 -513.98096 0 627900 -513.98096 -513.98096 0.17078337 0.21988121 -0.12967729 0.4221462 -513.98096 0 628000 -513.98096 -513.98096 0.088537498 -0.14320815 0.23780572 0.17101492 -513.98096 0 628100 -513.98096 -513.98096 0.016117567 0.025520791 0.0078750294 0.014956882 -513.98096 0 628200 -513.98096 -513.98096 0.0013583299 0.0029693917 -0.00028965807 0.0013952559 -513.98096 0 628300 -513.98096 -513.98096 8.3844394e-05 0.00013855031 3.4360511e-05 7.8622357e-05 -513.98096 0 628400 -513.98096 -513.98096 -1.2134366e-08 7.846032e-08 -1.9072817e-07 7.5864756e-08 -513.98096 0 628443 -513.98096 -513.98096 1.0882177e-08 1.1802371e-07 5.4840847e-08 -1.4021802e-07 -513.98096 0 Loop time of 1.63318 on 1 procs for 957 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.980638175 -513.980961797 -513.980961797 Force two-norm initial, final = 0.166969 1.58445e-10 Force max component initial, final = 0.145595 1.11508e-10 Final line search alpha, max atom move = 1 1.11508e-10 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4422 | 1.4422 | 1.4422 | 0.0 | 88.30 Neigh | 0.030594 | 0.030594 | 0.030594 | 0.0 | 1.87 Comm | 0.038975 | 0.038975 | 0.038975 | 0.0 | 2.39 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.02 Modify | 0.0011721 | 0.0011721 | 0.0011721 | 0.0 | 0.07 Other | | 0.12 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27701 ave 27701 max 27701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27701 Ave neighs/atom = 238.802 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 628443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628443 -514.01458 -514.01458 -248.16278 -185.75499 -86.584813 -472.14854 -514.01458 0 628500 -514.01621 -514.01621 -3.8083855 6.4974754 -11.592928 -6.3297037 -514.01621 0 628600 -514.0164 -514.0164 -7.7549797 -6.4757704 -5.3136362 -11.475532 -514.0164 0 628700 -514.0164 -514.0164 0.015956046 0.16250458 -0.45880232 0.34416588 -514.0164 0 628800 -514.0164 -514.0164 -0.0013793474 -0.030324131 0.00058160145 0.025604487 -514.0164 0 628899 -514.0164 -514.0164 5.0732346e-05 6.6786479e-05 4.2351376e-05 4.3059182e-05 -514.0164 0 Loop time of 0.84015 on 1 procs for 456 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.014584308 -514.016404025 -514.016404025 Force two-norm initial, final = 0.425849 7.22876e-08 Force max component initial, final = 0.375419 5.30827e-08 Final line search alpha, max atom move = 1 5.30827e-08 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69704 | 0.69704 | 0.69704 | 0.0 | 82.97 Neigh | 0.062264 | 0.062264 | 0.062264 | 0.0 | 7.41 Comm | 0.021778 | 0.021778 | 0.021778 | 0.0 | 2.59 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.07 Other | | 0.0584 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27713 ave 27713 max 27713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27713 Ave neighs/atom = 238.905 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 : 628899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628899 -514.07404 -514.07404 -372.08822 -249.73544 -127.1556 -739.37361 -514.07404 0 628900 -514.07411 -514.07411 106.32184 151.31901 213.13406 -45.48754 -514.07411 0 629000 -514.07817 -514.07817 45.666035 17.31677 11.883078 107.79826 -514.07817 0 629100 -514.07828 -514.07828 -0.47601185 0.57119034 -0.025280069 -1.9739458 -514.07828 0 629200 -514.07828 -514.07828 0.41727467 0.50819845 0.34158881 0.40203673 -514.07828 0 629291 -514.07828 -514.07828 0.0034498222 -0.090936729 0.03788136 0.063404835 -514.07828 0 Loop time of 0.768026 on 1 procs for 392 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.074041613 -514.078280405 -514.078280405 Force two-norm initial, final = 0.655004 0.000100285 Force max component initial, final = 0.587621 7.22289e-05 Final line search alpha, max atom move = 1 7.22289e-05 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59602 | 0.59602 | 0.59602 | 0.0 | 77.60 Neigh | 0.099344 | 0.099344 | 0.099344 | 0.0 | 12.93 Comm | 0.021835 | 0.021835 | 0.021835 | 0.0 | 2.84 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.06 Other | | 0.05027 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27740 ave 27740 max 27740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27740 Ave neighs/atom = 239.138 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 : 629291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629291 -514.16427 -514.16427 -463.77411 -249.48316 -158.85168 -982.98749 -514.16427 0 629300 -514.16819 -514.16819 -587.56895 -828.90275 -295.238 -638.56611 -514.16819 0 629400 -514.17106 -514.17106 -42.24309 5.8993167 -101.24443 -31.384159 -514.17106 0 629500 -514.17128 -514.17128 12.156101 -18.721201 17.195805 37.993698 -514.17128 0 629600 -514.17129 -514.17129 -3.7103414 -2.9520157 -4.5291149 -3.6498936 -514.17129 0 629700 -514.17129 -514.17129 0.23688627 0.23403466 0.29463977 0.18198437 -514.17129 0 629800 -514.17129 -514.17129 0.091456106 0.15082128 0.056487933 0.067059099 -514.17129 0 629863 -514.17129 -514.17129 -0.080513879 -0.13237084 0.040985636 -0.15015643 -514.17129 0 Loop time of 1.09109 on 1 procs for 572 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.164266421 -514.171292491 -514.171292491 Force two-norm initial, final = 0.851988 0.00016375 Force max component initial, final = 0.780691 0.000119237 Final line search alpha, max atom move = 1 0.000119237 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89469 | 0.89469 | 0.89469 | 0.0 | 82.00 Neigh | 0.092155 | 0.092155 | 0.092155 | 0.0 | 8.45 Comm | 0.028529 | 0.028529 | 0.028529 | 0.0 | 2.61 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.06 Other | | 0.07489 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27739 ave 27739 max 27739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27739 Ave neighs/atom = 239.129 Neighbor list builds = 126 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 : 629863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629863 -514.2894 -514.2894 -531.57421 -206.49823 -179.59536 -1208.629 -514.2894 0 629900 -514.29798 -514.29798 2.9368007 50.397413 185.60329 -227.19031 -514.29798 0 630000 -514.29908 -514.29908 -4.6395521 -11.964407 -4.676219 2.7219693 -514.29908 0 630100 -514.29909 -514.29909 -1.8180717 -5.3647748 -0.66262771 0.57318752 -514.29909 0 630200 -514.29909 -514.29909 -0.63208128 -1.1562004 -0.58869287 -0.15135053 -514.29909 0 630300 -514.29909 -514.29909 -0.049031258 -0.061429152 -0.048343922 -0.0373207 -514.29909 0 630400 -514.29909 -514.29909 -0.00015200857 -0.00027283775 -0.0010325638 0.00084937587 -514.29909 0 630500 -514.29909 -514.29909 -0.00018559099 -0.00018259798 -0.00046858312 9.4408116e-05 -514.29909 0 630555 -514.29909 -514.29909 2.0191986e-06 1.2160917e-06 -7.0483144e-07 5.5463356e-06 -514.29909 0 Loop time of 1.2764 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 = -514.289404679 -514.299093543 -514.299093543 Force two-norm initial, final = 1.02934 8.7141e-09 Force max component initial, final = 0.959085 4.40058e-09 Final line search alpha, max atom move = 1 4.40058e-09 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0772 | 1.0772 | 1.0772 | 0.0 | 84.40 Neigh | 0.075167 | 0.075167 | 0.075167 | 0.0 | 5.89 Comm | 0.03217 | 0.03217 | 0.03217 | 0.0 | 2.52 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 0.07 Other | | 0.0908 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27820 ave 27820 max 27820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27820 Ave neighs/atom = 239.828 Neighbor list builds = 103 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 : 630555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630555 -514.45092 -514.45092 -568.61902 -129.61611 -184.84932 -1391.3916 -514.45092 0 630600 -514.46139 -514.46139 39.487194 -69.18745 33.842696 153.80634 -514.46139 0 630700 -514.4624 -514.4624 -8.8180298 -1.2742992 -14.446768 -10.733022 -514.4624 0 630800 -514.46242 -514.46242 -3.8731895 0.94982839 -12.149605 -0.41979178 -514.46242 0 630900 -514.46243 -514.46243 -1.888749 5.1089789 -2.5845835 -8.1906425 -514.46243 0 631000 -514.46243 -514.46243 1.1480775 1.7719651 -0.37276014 2.0450274 -514.46243 0 631100 -514.46243 -514.46243 -0.25669773 -0.63157419 0.90267417 -1.0411932 -514.46243 0 631200 -514.46243 -514.46243 -0.017887103 0.072454371 -0.082175692 -0.043939986 -514.46243 0 631218 -514.46243 -514.46243 -0.013541095 -0.044116021 0.023734813 -0.020242077 -514.46243 0 Loop time of 1.26651 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 = -514.450923174 -514.462427279 -514.462427279 Force two-norm initial, final = 1.17103 4.50265e-05 Force max component initial, final = 1.10309 3.49422e-05 Final line search alpha, max atom move = 1 3.49422e-05 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.028 | 1.028 | 1.028 | 0.0 | 81.17 Neigh | 0.11832 | 0.11832 | 0.11832 | 0.0 | 9.34 Comm | 0.033661 | 0.033661 | 0.033661 | 0.0 | 2.66 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.02 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.06 Other | | 0.08554 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27882 ave 27882 max 27882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27882 Ave neighs/atom = 240.362 Neighbor list builds = 169 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 : 631218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631218 -514.64532 -514.64532 -565.41989 -27.920096 -168.65193 -1499.6877 -514.64532 0 631300 -514.65702 -514.65702 -25.465691 -54.439324 -70.731925 48.774176 -514.65702 0 631400 -514.65724 -514.65724 3.8386185 6.6016149 5.1141996 -0.1999591 -514.65724 0 631500 -514.65724 -514.65724 0.031299624 -0.65740876 -0.9012799 1.6525875 -514.65724 0 631600 -514.65724 -514.65724 -0.023104277 -0.03750319 -0.26229752 0.23048788 -514.65724 0 631692 -514.65724 -514.65724 -0.054707497 -0.041338056 -0.077547403 -0.045237032 -514.65724 0 Loop time of 0.900194 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 = -514.645316104 -514.657242158 -514.657242158 Force two-norm initial, final = 1.25406 7.87815e-05 Force max component initial, final = 1.18786 6.13804e-05 Final line search alpha, max atom move = 1 6.13804e-05 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73193 | 0.73193 | 0.73193 | 0.0 | 81.31 Neigh | 0.083159 | 0.083159 | 0.083159 | 0.0 | 9.24 Comm | 0.023734 | 0.023734 | 0.023734 | 0.0 | 2.64 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 0.06 Other | | 0.06071 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27898 ave 27898 max 27898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27898 Ave neighs/atom = 240.5 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 : 631692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631692 -514.86345 -514.86345 -529.22588 65.589289 -133.90732 -1519.3596 -514.86345 0 631700 -514.86993 -514.86993 -59.946018 738.77227 -518.77728 -399.83304 -514.86993 0 631800 -514.87432 -514.87432 -34.696666 -11.255258 -52.803404 -40.031336 -514.87432 0 631900 -514.87447 -514.87447 0.5280205 -1.7266112 -0.012203835 3.3228765 -514.87447 0 632000 -514.87447 -514.87447 0.50925308 0.15209746 0.64880725 0.72685452 -514.87447 0 632100 -514.87447 -514.87447 -0.0093670736 -0.75005477 0.21414368 0.50780988 -514.87447 0 632200 -514.87447 -514.87447 0.0053900726 0.003023148 -0.0039093571 0.017056427 -514.87447 0 632276 -514.87447 -514.87447 9.6056281e-06 0.0087257827 -0.0069135651 -0.0017834008 -514.87447 0 Loop time of 1.07271 on 1 procs for 584 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.863447535 -514.874467702 -514.874467702 Force two-norm initial, final = 1.26873 1.1876e-05 Force max component initial, final = 1.20245 6.89982e-06 Final line search alpha, max atom move = 1 6.89982e-06 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89883 | 0.89883 | 0.89883 | 0.0 | 83.79 Neigh | 0.071038 | 0.071038 | 0.071038 | 0.0 | 6.62 Comm | 0.027279 | 0.027279 | 0.027279 | 0.0 | 2.54 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.07 Other | | 0.07459 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27902 ave 27902 max 27902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27902 Ave neighs/atom = 240.534 Neighbor list builds = 102 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 632276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632276 -515.09207 -515.09207 -466.86353 127.77866 -79.089286 -1449.28 -515.09207 0 632300 -515.09986 -515.09986 113.70711 237.94249 -57.780413 160.95926 -515.09986 0 632400 -515.1012 -515.1012 23.710778 19.513273 22.403457 29.215604 -515.1012 0 632500 -515.10125 -515.10125 1.9851331 3.11571 0.2518684 2.5878208 -515.10125 0 632600 -515.10125 -515.10125 -0.037647151 -0.12282414 0.057611665 -0.047728982 -515.10125 0 632633 -515.10125 -515.10125 0.0014521492 -0.0039298722 -0.015571296 0.023857616 -515.10125 0 Loop time of 0.684272 on 1 procs for 357 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 = -515.092071355 -515.101247923 -515.101247923 Force two-norm initial, final = 1.21176 6.12649e-05 Force max component initial, final = 1.14619 1.88702e-05 Final line search alpha, max atom move = 1 1.88702e-05 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54171 | 0.54171 | 0.54171 | 0.0 | 79.17 Neigh | 0.079924 | 0.079924 | 0.079924 | 0.0 | 11.68 Comm | 0.018496 | 0.018496 | 0.018496 | 0.0 | 2.70 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.06 Other | | 0.04366 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27936 ave 27936 max 27936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27936 Ave neighs/atom = 240.828 Neighbor list builds = 114 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 632633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632633 -515.31596 -515.31596 -389.16198 141.96626 -5.6103939 -1303.8418 -515.31596 0 632700 -515.3227 -515.3227 -3.1508722 -23.072687 20.554094 -6.934024 -515.3227 0 632800 -515.32289 -515.32289 4.24816 0.69931234 6.9100587 5.135109 -515.32289 0 632900 -515.32289 -515.32289 8.3022756 5.7481129 12.882578 6.2761363 -515.32289 0 633000 -515.32289 -515.32289 -0.071307083 -0.25707118 0.3504183 -0.30726836 -515.32289 0 633100 -515.32289 -515.32289 -0.017382215 -0.020748745 -0.011672587 -0.019725312 -515.32289 0 633160 -515.32289 -515.32289 -0.0083472541 -0.010622499 -0.0095440129 -0.0048752504 -515.32289 0 Loop time of 0.970605 on 1 procs for 527 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.315955225 -515.322888438 -515.322888438 Force two-norm initial, final = 1.09215 1.19834e-05 Force max component initial, final = 1.03062 8.39151e-06 Final line search alpha, max atom move = 1 8.39151e-06 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81368 | 0.81368 | 0.81368 | 0.0 | 83.83 Neigh | 0.065279 | 0.065279 | 0.065279 | 0.0 | 6.73 Comm | 0.024555 | 0.024555 | 0.024555 | 0.0 | 2.53 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00060153 | 0.00060153 | 0.00060153 | 0.0 | 0.06 Other | | 0.06638 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27948 ave 27948 max 27948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27948 Ave neighs/atom = 240.931 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 : 633160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633160 -515.52035 -515.52035 -309.69504 100.02211 80.654976 -1109.7622 -515.52035 0 633200 -515.52487 -515.52487 193.38088 117.64867 271.17875 191.31521 -515.52487 0 633300 -515.52511 -515.52511 19.518183 27.949582 9.4385807 21.166387 -515.52511 0 633400 -515.52511 -515.52511 0.19663522 -1.2022993 0.32695304 1.4652519 -515.52511 0 633500 -515.52511 -515.52511 -0.051272451 -0.33151628 0.39045672 -0.2127578 -515.52511 0 633600 -515.52511 -515.52511 -0.0047710288 0.019859827 -0.015010231 -0.019162683 -515.52511 0 633700 -515.52511 -515.52511 9.0005515e-05 9.2452206e-05 8.9324925e-05 8.8239415e-05 -515.52511 0 633746 -515.52511 -515.52511 -6.7310674e-06 -2.2769054e-05 1.9060725e-05 -1.6484873e-05 -515.52511 0 Loop time of 1.06604 on 1 procs for 586 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.520349193 -515.52511321 -515.52511321 Force two-norm initial, final = 0.931505 2.73777e-08 Force max component initial, final = 0.876861 1.79827e-08 Final line search alpha, max atom move = 1 1.79827e-08 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90136 | 0.90136 | 0.90136 | 0.0 | 84.55 Neigh | 0.062146 | 0.062146 | 0.062146 | 0.0 | 5.83 Comm | 0.027031 | 0.027031 | 0.027031 | 0.0 | 2.54 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.06 Other | | 0.07467 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27949 ave 27949 max 27949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27949 Ave neighs/atom = 240.94 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 : 633746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633746 -515.69299 -515.69299 -235.16317 8.0466536 174.20129 -887.73745 -515.69299 0 633800 -515.69576 -515.69576 -5.3799196 26.666447 -37.659067 -5.147139 -515.69576 0 633900 -515.69591 -515.69591 8.914277 18.479724 -11.563499 19.826606 -515.69591 0 634000 -515.69592 -515.69592 -0.5277734 -0.58461125 -8.0057532 7.0070442 -515.69592 0 634100 -515.69592 -515.69592 -0.044070604 0.0083141865 -0.16916958 0.028643584 -515.69592 0 634200 -515.69592 -515.69592 0.066014863 0.10045945 -0.085648176 0.18323331 -515.69592 0 634300 -515.69592 -515.69592 -0.054699146 -0.078750187 -0.051100806 -0.034246446 -515.69592 0 634400 -515.69592 -515.69592 -0.0019742741 -0.00091890699 0.007657903 -0.012661818 -515.69592 0 634500 -515.69592 -515.69592 0.0015749394 0.0030807411 0.0015643506 7.9726427e-05 -515.69592 0 634600 -515.69592 -515.69592 -3.498779e-06 -5.9167285e-06 -4.2837799e-07 -4.1512305e-06 -515.69592 0 634700 -515.69592 -515.69592 1.648643e-08 1.8163778e-08 1.0670343e-08 2.062517e-08 -515.69592 0 634720 -515.69592 -515.69592 -3.9181595e-09 -1.8268335e-09 -6.0836756e-09 -3.8439694e-09 -515.69592 0 Loop time of 1.73566 on 1 procs for 974 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 = -515.692993704 -515.69592254 -515.69592254 Force two-norm initial, final = 0.754309 1.02831e-11 Force max component initial, final = 0.701238 4.80442e-12 Final line search alpha, max atom move = 1 4.80442e-12 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4837 | 1.4837 | 1.4837 | 0.0 | 85.48 Neigh | 0.085995 | 0.085995 | 0.085995 | 0.0 | 4.95 Comm | 0.043488 | 0.043488 | 0.043488 | 0.0 | 2.51 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.0011263 | 0.0011263 | 0.0011263 | 0.0 | 0.06 Other | | 0.1211 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27923 ave 27923 max 27923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27923 Ave neighs/atom = 240.716 Neighbor list builds = 128 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 : 634720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634720 -515.82525 -515.82525 -168.15028 -118.95651 267.57882 -653.07317 -515.82525 0 634800 -515.82678 -515.82678 -3.5250272 28.032889 -2.9712888 -35.636681 -515.82678 0 634900 -515.8268 -515.8268 -2.1510093 -3.5450653 2.2785619 -5.1865243 -515.8268 0 635000 -515.8268 -515.8268 0.6794273 0.1377857 1.1305651 0.76993112 -515.8268 0 635100 -515.8268 -515.8268 -0.045268636 -0.058752075 -0.049901624 -0.027152208 -515.8268 0 635200 -515.8268 -515.8268 0.00098708294 -0.030559411 0.02051867 0.01300199 -515.8268 0 635300 -515.8268 -515.8268 -0.00012232914 -0.00022766747 -3.3982546e-05 -0.00010533739 -515.8268 0 635400 -515.8268 -515.8268 -1.3214374e-05 -1.8335638e-05 -1.2813169e-05 -8.4943153e-06 -515.8268 0 635465 -515.8268 -515.8268 -7.7278386e-06 -9.5301367e-06 -6.1107986e-06 -7.5425806e-06 -515.8268 0 Loop time of 1.30139 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 = -515.8252464 -515.826797524 -515.826797524 Force two-norm initial, final = 0.593155 1.07588e-08 Force max component initial, final = 0.515777 7.52572e-09 Final line search alpha, max atom move = 1 7.52572e-09 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1343 | 1.1343 | 1.1343 | 0.0 | 87.16 Neigh | 0.042249 | 0.042249 | 0.042249 | 0.0 | 3.25 Comm | 0.031427 | 0.031427 | 0.031427 | 0.0 | 2.41 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00085783 | 0.00085783 | 0.00085783 | 0.0 | 0.07 Other | | 0.0924 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27934 ave 27934 max 27934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27934 Ave neighs/atom = 240.81 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 : 635465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635465 -515.91265 -515.91265 -110.4855 -261.7458 351.38589 -421.0966 -515.91265 0 635500 -515.91326 -515.91326 18.237297 -15.467071 56.261667 13.917294 -515.91326 0 635600 -515.91331 -515.91331 7.311356 -3.190644 3.5618414 21.562871 -515.91331 0 635700 -515.91331 -515.91331 0.80968434 2.6603083 0.018362309 -0.24961763 -515.91331 0 635800 -515.91331 -515.91331 0.40771025 0.19653105 1.5433584 -0.51675872 -515.91331 0 635900 -515.91331 -515.91331 -0.011688245 0.023568867 6.8490072e-05 -0.058702091 -515.91331 0 636000 -515.91331 -515.91331 -0.0069307047 -0.0012155867 -0.010387337 -0.0091891905 -515.91331 0 636100 -515.91331 -515.91331 -3.0041113e-05 -5.4151555e-06 -2.5834951e-05 -5.8873231e-05 -515.91331 0 636200 -515.91331 -515.91331 3.8018944e-07 -1.0740341e-05 1.0993547e-05 8.8736138e-07 -515.91331 0 636248 -515.91331 -515.91331 7.8365773e-08 2.2454064e-08 1.8232234e-07 3.0320912e-08 -515.91331 0 Loop time of 1.39909 on 1 procs for 783 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 = -515.912649906 -515.913313958 -515.913313958 Force two-norm initial, final = 0.494015 1.47369e-10 Force max component initial, final = 0.33253 1.4394e-10 Final line search alpha, max atom move = 1 1.4394e-10 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2137 | 1.2137 | 1.2137 | 0.0 | 86.75 Neigh | 0.049839 | 0.049839 | 0.049839 | 0.0 | 3.56 Comm | 0.033857 | 0.033857 | 0.033857 | 0.0 | 2.42 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.02 Modify | 0.00091028 | 0.00091028 | 0.00091028 | 0.0 | 0.07 Other | | 0.1006 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27898 ave 27898 max 27898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27898 Ave neighs/atom = 240.5 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 : 636248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636248 -515.95501 -515.95501 -61.565247 -397.81234 418.51483 -205.39822 -515.95501 0 636300 -515.95522 -515.95522 1.0429868 -3.64638 5.1388528 1.6364874 -515.95522 0 636400 -515.95523 -515.95523 0.15618656 -0.23788831 -0.66721799 1.373666 -515.95523 0 636500 -515.95523 -515.95523 -1.7524704 -1.1838973 -1.7490577 -2.3244562 -515.95523 0 636600 -515.95523 -515.95523 -0.072419684 -0.17973392 -0.19689054 0.15936542 -515.95523 0 636700 -515.95523 -515.95523 -0.0065393212 -0.017700051 0.0052568988 -0.0071748117 -515.95523 0 636800 -515.95523 -515.95523 -1.7909404e-05 -3.580226e-05 -2.0522403e-05 2.5964495e-06 -515.95523 0 636854 -515.95523 -515.95523 -1.3801991e-07 -4.8608464e-07 -6.5400588e-07 7.260308e-07 -515.95523 0 Loop time of 1.04471 on 1 procs for 606 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.955012193 -515.955228232 -515.955228232 Force two-norm initial, final = 0.487419 1.12295e-09 Force max component initial, final = 0.330467 5.73306e-10 Final line search alpha, max atom move = 1 5.73306e-10 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92813 | 0.92813 | 0.92813 | 0.0 | 88.84 Neigh | 0.015212 | 0.015212 | 0.015212 | 0.0 | 1.46 Comm | 0.024271 | 0.024271 | 0.024271 | 0.0 | 2.32 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.07 Other | | 0.07628 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27892 ave 27892 max 27892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27892 Ave neighs/atom = 240.448 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 : 636854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636854 -515.956 -515.956 -19.596839 -506.27657 463.74577 -16.259717 -515.956 0 636900 -515.9561 -515.9561 -0.10073339 -1.6222882 1.8144584 -0.49437038 -515.9561 0 637000 -515.9561 -515.9561 0.4375645 0.84082446 0.043161208 0.42870783 -515.9561 0 637100 -515.9561 -515.9561 0.045169703 0.016570103 -0.018110481 0.13704949 -515.9561 0 637184 -515.9561 -515.9561 -0.11539685 -0.098563665 -0.049742926 -0.19788396 -515.9561 0 Loop time of 0.558935 on 1 procs for 330 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 = -515.95600041 -515.956101417 -515.956101417 Force two-norm initial, final = 0.542439 0.0001832 Force max component initial, final = 0.399751 0.000156246 Final line search alpha, max atom move = 1 0.000156246 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50194 | 0.50194 | 0.50194 | 0.0 | 89.80 Neigh | 0.0024121 | 0.0024121 | 0.0024121 | 0.0 | 0.43 Comm | 0.01301 | 0.01301 | 0.01301 | 0.0 | 2.33 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.07 Other | | 0.04111 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27892 ave 27892 max 27892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27892 Ave neighs/atom = 240.448 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 : 637184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637184 -515.92236 -515.92236 18.155336 -571.08959 484.4928 141.0628 -515.92236 0 637200 -515.92254 -515.92254 -13.515878 14.268322 -35.852337 -18.963618 -515.92254 0 637300 -515.92255 -515.92255 -0.74785182 1.6995475 0.11493803 -4.058041 -515.92255 0 637400 -515.92255 -515.92255 0.012025496 0.011794828 0.01619029 0.0080913694 -515.92255 0 637500 -515.92255 -515.92255 1.5308128e-05 -3.2344485e-05 2.4317682e-05 5.3951187e-05 -515.92255 0 637538 -515.92255 -515.92255 1.7966202e-08 -2.2738033e-06 1.4519484e-06 8.7575352e-07 -515.92255 0 Loop time of 0.600496 on 1 procs for 354 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.922360808 -515.922553173 -515.922553173 Force two-norm initial, final = 0.603355 7.79184e-09 Force max component initial, final = 0.450922 1.79588e-09 Final line search alpha, max atom move = 1 1.79588e-09 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52802 | 0.52802 | 0.52802 | 0.0 | 87.93 Neigh | 0.014787 | 0.014787 | 0.014787 | 0.0 | 2.46 Comm | 0.014149 | 0.014149 | 0.014149 | 0.0 | 2.36 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.07 Other | | 0.04304 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27876 ave 27876 max 27876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27876 Ave neighs/atom = 240.31 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 : 637538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637538 -515.86293 -515.86293 54.804852 -582.42153 480.54804 266.28805 -515.86293 0 637600 -515.8633 -515.8633 9.8314642 -4.0546349 27.049216 6.4998116 -515.8633 0 637700 -515.8633 -515.8633 0.50157884 -0.065883247 1.6927756 -0.12215587 -515.8633 0 637800 -515.8633 -515.8633 1.2446351 0.59933571 1.1646021 1.9699675 -515.8633 0 637900 -515.8633 -515.8633 -0.25154346 0.0055097741 -0.59805872 -0.16208142 -515.8633 0 638000 -515.8633 -515.8633 -0.0010381376 -0.0014645918 -0.0019662755 0.0003164544 -515.8633 0 638100 -515.8633 -515.8633 1.7947858e-05 2.3791552e-05 -1.4031587e-06 3.145518e-05 -515.8633 0 638200 -515.8633 -515.8633 1.6300851e-08 -1.6754646e-07 -2.5268513e-07 4.6913414e-07 -515.8633 0 638283 -515.8633 -515.8633 -5.920826e-08 -6.8539206e-08 -6.0964345e-08 -4.8121227e-08 -515.8633 0 Loop time of 1.2875 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 = -515.862926446 -515.863299699 -515.863299699 Force two-norm initial, final = 0.636992 8.26321e-11 Force max component initial, final = 0.459875 5.41355e-11 Final line search alpha, max atom move = 1 5.41355e-11 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1465 | 1.1465 | 1.1465 | 0.0 | 89.05 Neigh | 0.015217 | 0.015217 | 0.015217 | 0.0 | 1.18 Comm | 0.030187 | 0.030187 | 0.030187 | 0.0 | 2.34 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00089812 | 0.00089812 | 0.00089812 | 0.0 | 0.07 Other | | 0.09454 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27872 ave 27872 max 27872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27872 Ave neighs/atom = 240.276 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 : 638283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638283 -515.78758 -515.78758 92.244965 -537.77971 453.03895 361.47565 -515.78758 0 638300 -515.78807 -515.78807 -12.927691 -34.218843 -18.620534 14.056304 -515.78807 0 638400 -515.78813 -515.78813 0.79242291 1.3291404 0.71015869 0.33796962 -515.78813 0 638500 -515.78814 -515.78814 -0.15187027 -0.35148063 0.43798591 -0.5421161 -515.78814 0 638600 -515.78814 -515.78814 -0.4062644 -0.51503171 -0.079303573 -0.62445791 -515.78814 0 638700 -515.78814 -515.78814 -0.084335363 -0.54090697 0.026489347 0.26141154 -515.78814 0 638800 -515.78814 -515.78814 -0.022534562 0.037292497 -0.0045589249 -0.10033726 -515.78814 0 638900 -515.78814 -515.78814 -0.011413317 -0.0156553 -0.0055987277 -0.012985924 -515.78814 0 639000 -515.78814 -515.78814 1.5917108e-05 2.3898052e-06 -2.5903464e-05 7.1264984e-05 -515.78814 0 639002 -515.78814 -515.78814 -0.0010774801 -0.00030745977 -0.0016474252 -0.0012775553 -515.78814 0 Loop time of 1.23097 on 1 procs for 719 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.78758019 -515.788135363 -515.788135363 Force two-norm initial, final = 0.632483 1.77121e-06 Force max component initial, final = 0.424642 1.30067e-06 Final line search alpha, max atom move = 1 1.30067e-06 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.091 | 1.091 | 1.091 | 0.0 | 88.63 Neigh | 0.021056 | 0.021056 | 0.021056 | 0.0 | 1.71 Comm | 0.028838 | 0.028838 | 0.028838 | 0.0 | 2.34 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 0.07 Other | | 0.08904 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27872 ave 27872 max 27872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27872 Ave neighs/atom = 240.276 Neighbor list builds = 33 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 : 639002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639002 -515.70629 -515.70629 130.99896 -441.70966 404.71407 429.99248 -515.70629 0 639100 -515.70697 -515.70697 -0.28620703 -2.2135985 1.4013506 -0.046373243 -515.70697 0 639200 -515.70697 -515.70697 -0.094841859 0.17353253 -1.5216843 1.0636262 -515.70697 0 639300 -515.70697 -515.70697 0.012730225 0.1007963 -0.030483772 -0.032121854 -515.70697 0 639400 -515.70697 -515.70697 0.033227757 0.033549352 0.033494262 0.032639658 -515.70697 0 639500 -515.70697 -515.70697 -4.3596012e-06 -1.5114925e-06 -8.1761557e-06 -3.3911554e-06 -515.70697 0 639582 -515.70697 -515.70697 1.2983825e-08 1.8917136e-08 1.1033287e-08 9.001051e-09 -515.70697 0 Loop time of 0.983314 on 1 procs for 580 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.706287853 -515.706969884 -515.706969884 Force two-norm initial, final = 0.593272 2.55685e-11 Force max component initial, final = 0.348805 1.49428e-11 Final line search alpha, max atom move = 1 1.49428e-11 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87287 | 0.87287 | 0.87287 | 0.0 | 88.77 Neigh | 0.01566 | 0.01566 | 0.01566 | 0.0 | 1.59 Comm | 0.023015 | 0.023015 | 0.023015 | 0.0 | 2.34 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.0006597 | 0.0006597 | 0.0006597 | 0.0 | 0.07 Other | | 0.07098 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27901 ave 27901 max 27901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27901 Ave neighs/atom = 240.526 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 : 639582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639582 -515.62817 -515.62817 164.90802 -311.07491 339.35341 466.44558 -515.62817 0 639600 -515.62876 -515.62876 -9.3227569 -30.697566 -31.162292 33.891587 -515.62876 0 639700 -515.62888 -515.62888 0.93410409 -10.920841 3.857087 9.8660666 -515.62888 0 639800 -515.62888 -515.62888 -0.58601129 0.53298635 -0.15246846 -2.1385518 -515.62888 0 639900 -515.62888 -515.62888 -0.36346608 -1.6022469 -0.12785933 0.63970801 -515.62888 0 640000 -515.62888 -515.62888 -0.0033499815 -0.067373287 -0.0098556189 0.067178962 -515.62888 0 640100 -515.62888 -515.62888 0.00027279638 -0.00093059236 0.0011627117 0.00058626983 -515.62888 0 640200 -515.62888 -515.62888 1.509059e-05 2.581608e-05 3.4303245e-05 -1.4847555e-05 -515.62888 0 640264 -515.62888 -515.62888 1.2615312e-06 1.5331094e-05 -1.910908e-05 7.5625792e-06 -515.62888 0 Loop time of 1.17478 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 = -515.628170607 -515.628884396 -515.628884396 Force two-norm initial, final = 0.529985 2.42338e-08 Force max component initial, final = 0.368372 1.50915e-08 Final line search alpha, max atom move = 1 1.50915e-08 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0203 | 1.0203 | 1.0203 | 0.0 | 86.85 Neigh | 0.041821 | 0.041821 | 0.041821 | 0.0 | 3.56 Comm | 0.028611 | 0.028611 | 0.028611 | 0.0 | 2.44 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 0.07 Other | | 0.08306 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27945 ave 27945 max 27945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27945 Ave neighs/atom = 240.905 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 : 640264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640264 -515.56069 -515.56069 180.85261 -179.9926 260.95075 461.59968 -515.56069 0 640300 -515.56127 -515.56127 18.257453 64.369712 -14.464911 4.8675593 -515.56127 0 640400 -515.56132 -515.56132 0.60534939 0.51819047 1.9134508 -0.61559312 -515.56132 0 640500 -515.56132 -515.56132 -0.62900464 -0.7192925 -0.90230333 -0.2654181 -515.56132 0 640600 -515.56132 -515.56132 0.090710383 -0.020692808 0.087388083 0.20543587 -515.56132 0 640700 -515.56132 -515.56132 -0.018175814 -0.015043816 -0.019237739 -0.020245887 -515.56132 0 640800 -515.56132 -515.56132 3.3347319e-07 1.1413789e-06 -2.1282676e-06 1.9873082e-06 -515.56132 0 640900 -515.56132 -515.56132 -1.8676957e-07 -2.1171568e-07 -4.7068474e-07 1.2209171e-07 -515.56132 0 640992 -515.56132 -515.56132 3.9393749e-10 9.2653538e-09 3.8765987e-09 -1.196014e-08 -515.56132 0 Loop time of 1.23065 on 1 procs for 728 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.560694716 -515.561321995 -515.561321995 Force two-norm initial, final = 0.454093 1.31074e-11 Force max component initial, final = 0.364587 9.44624e-12 Final line search alpha, max atom move = 1 9.44624e-12 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.083 | 1.083 | 1.083 | 0.0 | 88.01 Neigh | 0.028536 | 0.028536 | 0.028536 | 0.0 | 2.32 Comm | 0.029289 | 0.029289 | 0.029289 | 0.0 | 2.38 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00083184 | 0.00083184 | 0.00083184 | 0.0 | 0.07 Other | | 0.08878 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27915 ave 27915 max 27915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27915 Ave neighs/atom = 240.647 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 : 640992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640992 -515.50931 -515.50931 169.19174 -80.436432 173.36904 414.64262 -515.50931 0 641000 -515.50958 -515.50958 -180.62962 -85.78881 -275.8315 -180.26853 -515.50958 0 641100 -515.50976 -515.50976 -0.74295131 -1.7131699 -3.3582632 2.8425792 -515.50976 0 641200 -515.50976 -515.50976 -0.23168708 0.27780337 0.077532344 -1.0503969 -515.50976 0 641300 -515.50976 -515.50976 -0.28918801 -0.73971924 -0.83641183 0.70856703 -515.50976 0 641400 -515.50976 -515.50976 0.18145003 0.47669474 0.25017746 -0.18252213 -515.50976 0 641500 -515.50976 -515.50976 -0.0028015796 -0.0056241368 -0.0031952937 0.0004146918 -515.50976 0 641600 -515.50976 -515.50976 -5.883349e-06 3.7457795e-05 -7.3875973e-05 1.8768131e-05 -515.50976 0 641661 -515.50976 -515.50976 2.2288735e-06 1.0977666e-05 2.6665297e-06 -6.9575752e-06 -515.50976 0 Loop time of 1.16249 on 1 procs for 669 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.509313427 -515.50975616 -515.50975616 Force two-norm initial, final = 0.369603 1.08383e-08 Force max component initial, final = 0.327542 8.67307e-09 Final line search alpha, max atom move = 1 8.67307e-09 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0211 | 1.0211 | 1.0211 | 0.0 | 87.83 Neigh | 0.027798 | 0.027798 | 0.027798 | 0.0 | 2.39 Comm | 0.0279 | 0.0279 | 0.0279 | 0.0 | 2.40 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.07 Other | | 0.08476 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27929 ave 27929 max 27929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27929 Ave neighs/atom = 240.767 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 : 641661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641661 -515.47745 -515.47745 128.15326 -25.711824 79.840111 330.3315 -515.47745 0 641700 -515.47766 -515.47766 5.0068425 19.694063 31.629 -36.302536 -515.47766 0 641800 -515.47767 -515.47767 1.7821985 3.1086911 2.5275215 -0.28961698 -515.47767 0 641900 -515.47767 -515.47767 0.39826015 -0.87772619 0.44957869 1.6229279 -515.47767 0 642000 -515.47767 -515.47767 0.24500834 -0.0085131155 -0.17426624 0.91780437 -515.47767 0 642100 -515.47767 -515.47767 -0.0011945659 -0.034419207 -0.048874174 0.079709684 -515.47767 0 642116 -515.47767 -515.47767 -3.0107125e-05 0.0010729643 0.00081880479 -0.0019820904 -515.47767 0 Loop time of 0.789205 on 1 procs for 455 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.477447243 -515.47767437 -515.47767437 Force two-norm initial, final = 0.273981 1.96904e-06 Force max component initial, final = 0.260974 1.56589e-06 Final line search alpha, max atom move = 1 1.56589e-06 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69088 | 0.69088 | 0.69088 | 0.0 | 87.54 Neigh | 0.021337 | 0.021337 | 0.021337 | 0.0 | 2.70 Comm | 0.018828 | 0.018828 | 0.018828 | 0.0 | 2.39 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00053 | 0.00053 | 0.00053 | 0.0 | 0.07 Other | | 0.05751 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27911 ave 27911 max 27911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27911 Ave neighs/atom = 240.612 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 : 642116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642116 -515.46665 -515.46665 66.332106 -3.2729578 -15.457382 217.72666 -515.46665 0 642200 -515.46672 -515.46672 0.1037523 5.2103771 -0.16126773 -4.7378525 -515.46672 0 642300 -515.46672 -515.46672 -0.85562958 -1.7064411 -1.1410657 0.28061805 -515.46672 0 642400 -515.46672 -515.46672 -0.23628384 -0.14508824 -0.20236631 -0.36139697 -515.46672 0 642471 -515.46672 -515.46672 -0.038418165 -0.036910883 -0.039579406 -0.038764206 -515.46672 0 Loop time of 0.606468 on 1 procs for 355 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.466646843 -515.46671756 -515.46671756 Force two-norm initial, final = 0.173861 5.34021e-05 Force max component initial, final = 0.172028 3.12747e-05 Final line search alpha, max atom move = 1 3.12747e-05 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53047 | 0.53047 | 0.53047 | 0.0 | 87.47 Neigh | 0.016793 | 0.016793 | 0.016793 | 0.0 | 2.77 Comm | 0.014599 | 0.014599 | 0.014599 | 0.0 | 2.41 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.01 Modify | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.07 Other | | 0.04414 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27921 ave 27921 max 27921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27921 Ave neighs/atom = 240.698 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 : 642471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642471 -515.47676 -515.47676 -0.22663718 15.774763 -108.10015 91.645474 -515.47676 0 642500 -515.4768 -515.4768 1.247547 1.0061057 0.86624104 1.8702943 -515.4768 0 642600 -515.4768 -515.4768 -0.28057105 -0.98216452 0.094687068 0.0457643 -515.4768 0 642700 -515.4768 -515.4768 0.10846683 1.0943931 0.22002165 -0.98901427 -515.4768 0 642800 -515.4768 -515.4768 -0.33806636 -0.2300513 -0.23210195 -0.55204584 -515.4768 0 642900 -515.4768 -515.4768 -0.003317208 -0.0025553246 -0.1129815 0.1055852 -515.4768 0 643000 -515.4768 -515.4768 -3.2261776e-05 -0.00031119921 0.00040521416 -0.00019080028 -515.4768 0 643087 -515.4768 -515.4768 1.109219e-05 4.6405327e-06 1.5339728e-05 1.3296309e-05 -515.4768 0 Loop time of 1.03153 on 1 procs for 616 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.476760792 -515.476799105 -515.476799105 Force two-norm initial, final = 0.117551 1.81674e-08 Force max component initial, final = 0.0854155 1.21213e-08 Final line search alpha, max atom move = 1 1.21213e-08 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92507 | 0.92507 | 0.92507 | 0.0 | 89.68 Neigh | 0.0055888 | 0.0055888 | 0.0055888 | 0.0 | 0.54 Comm | 0.023945 | 0.023945 | 0.023945 | 0.0 | 2.32 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.07 Other | | 0.07605 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 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 : 643087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643087 -515.50615 -515.50615 -54.183949 62.573649 -194.40477 -30.720728 -515.50615 0 643100 -515.50627 -515.50627 13.511831 43.009803 -24.298214 21.823904 -515.50627 0 643200 -515.50627 -515.50627 -2.0815666 -0.5625121 -3.4245481 -2.2576397 -515.50627 0 643300 -515.50628 -515.50628 -0.2791079 -0.069205272 -0.38023043 -0.38788801 -515.50628 0 643400 -515.50628 -515.50628 -0.029972311 -0.041934992 -0.032357769 -0.015624173 -515.50628 0 643414 -515.50628 -515.50628 -0.039831584 -0.067361643 -0.059421307 0.0072881975 -515.50628 0 Loop time of 0.558515 on 1 procs for 327 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.506146762 -515.506275311 -515.506275311 Force two-norm initial, final = 0.174855 9.02333e-05 Force max component initial, final = 0.153609 5.32219e-05 Final line search alpha, max atom move = 1 5.32219e-05 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49405 | 0.49405 | 0.49405 | 0.0 | 88.46 Neigh | 0.0097342 | 0.0097342 | 0.0097342 | 0.0 | 1.74 Comm | 0.013311 | 0.013311 | 0.013311 | 0.0 | 2.38 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.07 Other | | 0.04096 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27951 ave 27951 max 27951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27951 Ave neighs/atom = 240.957 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 : 643414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643414 -515.55176 -515.55176 -87.702794 147.27068 -273.15232 -137.22673 -515.55176 0 643500 -515.55204 -515.55204 -0.56363282 -0.69374771 -1.1243762 0.12722541 -515.55204 0 643600 -515.55204 -515.55204 -0.0031282545 -0.059940869 0.021660761 0.028895345 -515.55204 0 643700 -515.55204 -515.55204 0.014181026 0.0019892851 0.018128809 0.022424983 -515.55204 0 643800 -515.55204 -515.55204 -6.7417108e-06 -8.8954071e-05 7.9733315e-05 -1.1004376e-05 -515.55204 0 643900 -515.55204 -515.55204 -3.769852e-08 8.2130733e-10 -6.4214116e-08 -4.9702751e-08 -515.55204 0 643978 -515.55204 -515.55204 -1.0454566e-08 -1.3737399e-08 -7.326655e-09 -1.0299643e-08 -515.55204 0 Loop time of 0.938851 on 1 procs for 564 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.551761086 -515.552044247 -515.552044247 Force two-norm initial, final = 0.281584 2.00568e-11 Force max component initial, final = 0.215822 1.08526e-11 Final line search alpha, max atom move = 1 1.08526e-11 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83632 | 0.83632 | 0.83632 | 0.0 | 89.08 Neigh | 0.011251 | 0.011251 | 0.011251 | 0.0 | 1.20 Comm | 0.02212 | 0.02212 | 0.02212 | 0.0 | 2.36 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.01 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.07 Other | | 0.06838 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27980 ave 27980 max 27980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27980 Ave neighs/atom = 241.207 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 : 643978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643978 -515.60899 -515.60899 -100.12876 259.25624 -342.81415 -216.82837 -515.60899 0 644000 -515.60938 -515.60938 74.851732 57.443409 104.17435 62.937442 -515.60938 0 644100 -515.60941 -515.60941 2.045109 -0.88739073 7.2744656 -0.25174797 -515.60941 0 644200 -515.60941 -515.60941 1.8583311 3.2141925 0.53799286 1.8228081 -515.60941 0 644300 -515.60941 -515.60941 0.49563676 -0.27559456 0.21882508 1.5436798 -515.60941 0 644400 -515.60941 -515.60941 0.0047958557 0.016827819 -0.025900646 0.023460394 -515.60941 0 644425 -515.60941 -515.60941 -0.0041320485 -0.0037801396 -0.0074545693 -0.0011614367 -515.60941 0 Loop time of 0.759559 on 1 procs for 447 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.608985649 -515.609410896 -515.609410896 Force two-norm initial, final = 0.393114 1.23114e-05 Force max component initial, final = 0.270843 5.88977e-06 Final line search alpha, max atom move = 1 5.88977e-06 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6669 | 0.6669 | 0.6669 | 0.0 | 87.80 Neigh | 0.0189 | 0.0189 | 0.0189 | 0.0 | 2.49 Comm | 0.018236 | 0.018236 | 0.018236 | 0.0 | 2.40 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.07 Other | | 0.05487 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28002 ave 28002 max 28002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28002 Ave neighs/atom = 241.397 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 : 644425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644425 -515.67142 -515.67142 -96.517126 371.45876 -400.87258 -260.13756 -515.67142 0 644500 -515.6719 -515.6719 4.5232852 2.2184727 8.6273823 2.7240006 -515.6719 0 644600 -515.67191 -515.67191 0.15034186 0.079128681 0.30246399 0.069432917 -515.67191 0 644700 -515.67191 -515.67191 0.10128186 0.035383826 0.022733497 0.24572827 -515.67191 0 644800 -515.67191 -515.67191 -0.0084097297 -0.0094057867 -0.0085855261 -0.0072378764 -515.67191 0 644850 -515.67191 -515.67191 -1.5978793e-06 -9.2525036e-07 1.3950126e-07 -4.0078886e-06 -515.67191 0 Loop time of 0.730177 on 1 procs for 425 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.671415854 -515.671907074 -515.671907074 Force two-norm initial, final = 0.488774 3.86209e-09 Force max component initial, final = 0.316685 3.16625e-09 Final line search alpha, max atom move = 1 3.16625e-09 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6446 | 0.6446 | 0.6446 | 0.0 | 88.28 Neigh | 0.013065 | 0.013065 | 0.013065 | 0.0 | 1.79 Comm | 0.017538 | 0.017538 | 0.017538 | 0.0 | 2.40 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.07 Other | | 0.05435 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27990 ave 27990 max 27990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27990 Ave neighs/atom = 241.293 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 : 644850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644850 -515.73094 -515.73094 -79.327823 464.99338 -443.49566 -259.48118 -515.73094 0 644900 -515.73138 -515.73138 9.7764973 5.5260342 13.425891 10.377567 -515.73138 0 645000 -515.73139 -515.73139 0.069438587 0.45165706 -0.93035912 0.68701781 -515.73139 0 645100 -515.73139 -515.73139 0.052235107 -0.14201635 -0.31639083 0.6151125 -515.73139 0 645200 -515.73139 -515.73139 -0.0032260202 0.17493017 -0.20929995 0.024691719 -515.73139 0 645286 -515.73139 -515.73139 -0.051461612 -0.087076752 -0.0029593853 -0.064348698 -515.73139 0 Loop time of 0.732621 on 1 procs for 436 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.730939236 -515.731387259 -515.731387259 Force two-norm initial, final = 0.554895 8.61047e-05 Force max component initial, final = 0.367307 6.87623e-05 Final line search alpha, max atom move = 1 6.87623e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64053 | 0.64053 | 0.64053 | 0.0 | 87.43 Neigh | 0.020435 | 0.020435 | 0.020435 | 0.0 | 2.79 Comm | 0.017709 | 0.017709 | 0.017709 | 0.0 | 2.42 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.06 Other | | 0.05338 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28018 ave 28018 max 28018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28018 Ave neighs/atom = 241.534 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 : 645286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645286 -515.7783 -515.7783 -50.927709 525.4874 -466.86078 -211.40975 -515.7783 0 645300 -515.77858 -515.77858 32.612706 10.916068 54.29118 32.630869 -515.77858 0 645400 -515.77862 -515.77862 6.3689253 11.069242 1.7706517 6.2668826 -515.77862 0 645500 -515.77862 -515.77862 -0.97846831 -1.0525354 1.1309455 -3.0138151 -515.77862 0 645600 -515.77862 -515.77862 -0.32312015 -1.4357464 -0.6737914 1.1401773 -515.77862 0 645700 -515.77862 -515.77862 0.15253791 0.04011038 0.36447024 0.053033107 -515.77862 0 645800 -515.77862 -515.77862 0.00023323405 0.00092520288 -0.00023621097 1.071025e-05 -515.77862 0 645900 -515.77862 -515.77862 -0.00016708648 -0.00019916696 -0.00016001779 -0.00014207469 -515.77862 0 646000 -515.77862 -515.77862 -2.6523146e-06 -3.2218745e-06 -3.4049141e-06 -1.3301551e-06 -515.77862 0 646017 -515.77862 -515.77862 -3.8007937e-07 3.6810369e-07 -8.8790878e-07 -6.2043303e-07 -515.77862 0 Loop time of 1.23312 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 = -515.778303696 -515.778617363 -515.778617363 Force two-norm initial, final = 0.583734 9.34241e-10 Force max component initial, final = 0.415062 7.01446e-10 Final line search alpha, max atom move = 1 7.01446e-10 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0849 | 1.0849 | 1.0849 | 0.0 | 87.98 Neigh | 0.027259 | 0.027259 | 0.027259 | 0.0 | 2.21 Comm | 0.02978 | 0.02978 | 0.02978 | 0.0 | 2.42 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00084853 | 0.00084853 | 0.00084853 | 0.0 | 0.07 Other | | 0.09014 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28026 ave 28026 max 28026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28026 Ave neighs/atom = 241.603 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 : 646017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646017 -515.80401 -515.80401 -14.797042 541.26472 -467.99749 -117.65836 -515.80401 0 646100 -515.80417 -515.80417 1.9820568 -2.2179056 2.0049796 6.1590963 -515.80417 0 646200 -515.80417 -515.80417 0.21613619 1.1616107 -0.80593506 0.29273291 -515.80417 0 646300 -515.80417 -515.80417 0.63670904 -0.12640381 0.92337571 1.1131552 -515.80417 0 646400 -515.80417 -515.80417 -0.82425672 -0.66838986 -0.8651009 -0.93927942 -515.80417 0 646500 -515.80417 -515.80417 0.00016429101 0.0008470472 -0.0014562549 0.0011020807 -515.80417 0 646527 -515.80417 -515.80417 -0.00043750091 -0.00031731508 -0.00052418095 -0.00047100672 -515.80417 0 Loop time of 0.870665 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 = -515.804011381 -515.804172216 -515.804172216 Force two-norm initial, final = 0.573737 8.55701e-07 Force max component initial, final = 0.427502 4.14098e-07 Final line search alpha, max atom move = 1 4.14098e-07 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77144 | 0.77144 | 0.77144 | 0.0 | 88.60 Neigh | 0.013049 | 0.013049 | 0.013049 | 0.0 | 1.50 Comm | 0.020875 | 0.020875 | 0.020875 | 0.0 | 2.40 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.07 Other | | 0.0646 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28028 ave 28028 max 28028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28028 Ave neighs/atom = 241.621 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 : 646527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646527 -515.79941 -515.79941 25.119495 505.93921 -445.53856 14.957838 -515.79941 0 646600 -515.79951 -515.79951 0.53544998 0.7135694 0.52683627 0.36594428 -515.79951 0 646700 -515.79951 -515.79951 -0.04305518 -0.044896215 0.082434329 -0.16670366 -515.79951 0 646800 -515.79951 -515.79951 -0.02160274 -0.03636879 0.048926529 -0.077365959 -515.79951 0 646900 -515.79951 -515.79951 -0.00049402834 0.0083409428 0.0049855001 -0.014808528 -515.79951 0 647000 -515.79951 -515.79951 -2.4466738e-06 -1.6557198e-06 -4.9961014e-07 -5.1846914e-06 -515.79951 0 647100 -515.79951 -515.79951 8.0991983e-08 1.0666794e-07 1.087609e-07 2.7547104e-08 -515.79951 0 647107 -515.79951 -515.79951 8.2671904e-09 6.3843148e-09 7.5703607e-09 1.0846896e-08 -515.79951 0 Loop time of 0.973655 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 = -515.799412497 -515.799513461 -515.799513461 Force two-norm initial, final = 0.532918 1.50117e-11 Force max component initial, final = 0.399593 8.56704e-12 Final line search alpha, max atom move = 1 8.56704e-12 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87687 | 0.87687 | 0.87687 | 0.0 | 90.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022705 | 0.022705 | 0.022705 | 0.0 | 2.33 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.06 Other | | 0.07331 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28009 ave 28009 max 28009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28009 Ave neighs/atom = 241.457 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 : 647107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647107 -515.75784 -515.75784 65.988755 421.57359 -400.17892 176.5716 -515.75784 0 647200 -515.75809 -515.75809 1.6015538 1.8262044 -0.43142799 3.4098851 -515.75809 0 647300 -515.75809 -515.75809 0.05244372 0.026498784 0.074072491 0.056759886 -515.75809 0 647400 -515.75809 -515.75809 0.1092198 0.31709206 0.13362419 -0.12305684 -515.75809 0 647500 -515.75809 -515.75809 -0.00019384524 0.00055858849 0.00059526774 -0.001735392 -515.75809 0 647600 -515.75809 -515.75809 -5.0286123e-06 -4.2985391e-06 -7.8696631e-06 -2.9176348e-06 -515.75809 0 647620 -515.75809 -515.75809 9.461107e-08 3.2477605e-06 5.9259433e-06 -8.8898706e-06 -515.75809 0 Loop time of 0.856498 on 1 procs for 513 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.75783711 -515.758093575 -515.758093575 Force two-norm initial, final = 0.484677 1.4397e-08 Force max component initial, final = 0.332965 7.02124e-09 Final line search alpha, max atom move = 1 7.02124e-09 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75428 | 0.75428 | 0.75428 | 0.0 | 88.07 Neigh | 0.018479 | 0.018479 | 0.018479 | 0.0 | 2.16 Comm | 0.020724 | 0.020724 | 0.020724 | 0.0 | 2.42 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.07 Other | | 0.0623 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28021 ave 28021 max 28021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28021 Ave neighs/atom = 241.56 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 : 647620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647620 -515.67558 -515.67558 106.51892 298.70771 -334.84696 355.69602 -515.67558 0 647700 -515.67631 -515.67631 3.1414326 7.5696873 -2.7268128 4.5814234 -515.67631 0 647800 -515.67631 -515.67631 0.55722645 1.4975899 -0.84619249 1.020282 -515.67631 0 647900 -515.67631 -515.67631 0.24492712 -0.1323411 0.65555194 0.21157054 -515.67631 0 648000 -515.67631 -515.67631 -0.0024070746 0.03076063 -0.096930319 0.058948466 -515.67631 0 648100 -515.67631 -515.67631 -2.6335564e-05 2.8463082e-05 -0.00017155297 6.4083195e-05 -515.67631 0 648200 -515.67631 -515.67631 4.1178095e-07 -2.3355377e-07 2.4414736e-07 1.2247493e-06 -515.67631 0 648290 -515.67631 -515.67631 -1.6599616e-08 -1.644064e-08 -1.5703868e-08 -1.765434e-08 -515.67631 0 Loop time of 1.12951 on 1 procs for 670 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.675583712 -515.676314277 -515.676314277 Force two-norm initial, final = 0.469511 2.99709e-11 Force max component initial, final = 0.28095 1.39437e-11 Final line search alpha, max atom move = 1 1.39437e-11 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98494 | 0.98494 | 0.98494 | 0.0 | 87.20 Neigh | 0.033013 | 0.033013 | 0.033013 | 0.0 | 2.92 Comm | 0.028116 | 0.028116 | 0.028116 | 0.0 | 2.49 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.01 Modify | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.07 Other | | 0.08251 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28010 ave 28010 max 28010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28010 Ave neighs/atom = 241.466 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 : 648290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648290 -515.55261 -515.55261 147.34194 155.20841 -254.45942 541.27683 -515.55261 0 648300 -515.55387 -515.55387 -12.873227 2.3403144 -2.7977728 -38.162224 -515.55387 0 648400 -515.55419 -515.55419 8.305075 -4.4176945 14.219004 15.113915 -515.55419 0 648500 -515.55419 -515.55419 0.018908588 0.12191586 -0.1011087 0.035918603 -515.55419 0 648600 -515.55419 -515.55419 0.011256952 0.0048173364 -0.025666467 0.054619987 -515.55419 0 648700 -515.55419 -515.55419 0.00019413027 -0.00023603972 -0.00048926767 0.0013076982 -515.55419 0 648800 -515.55419 -515.55419 7.2316033e-07 1.2061612e-06 1.6420579e-07 7.9911403e-07 -515.55419 0 648900 -515.55419 -515.55419 -7.7236041e-09 3.4543162e-09 -3.3597815e-08 6.9726866e-09 -515.55419 0 649000 -515.55419 -515.55419 5.7108973e-10 4.0603261e-09 -6.4458484e-09 4.0987915e-09 -515.55419 0 649010 -515.55419 -515.55419 -3.9373961e-09 8.9713644e-09 -1.1959752e-08 -8.8238005e-09 -515.55419 0 Loop time of 1.26774 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 = -515.552606014 -515.554188313 -515.554188313 Force two-norm initial, final = 0.522125 1.46706e-11 Force max component initial, final = 0.427574 9.44969e-12 Final line search alpha, max atom move = 1 9.44969e-12 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.104 | 1.104 | 1.104 | 0.0 | 87.08 Neigh | 0.036649 | 0.036649 | 0.036649 | 0.0 | 2.89 Comm | 0.031712 | 0.031712 | 0.031712 | 0.0 | 2.50 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.02 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.07 Other | | 0.09436 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27992 ave 27992 max 27992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27992 Ave neighs/atom = 241.31 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 649010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649010 -515.3928 -515.3928 190.56825 13.262152 -166.11832 724.56091 -515.3928 0 649100 -515.39559 -515.39559 9.4394518 47.972434 43.06039 -62.714468 -515.39559 0 649200 -515.39561 -515.39561 1.0427522 0.21183253 -4.6850047 7.6014287 -515.39561 0 649300 -515.39561 -515.39561 -0.61593294 -0.61779242 -0.76779109 -0.46221531 -515.39561 0 649400 -515.39561 -515.39561 -0.40427817 -0.55400481 -0.46120371 -0.19762598 -515.39561 0 649500 -515.39561 -515.39561 -0.00056608206 0.0011900516 -0.0062926209 0.0034043232 -515.39561 0 649600 -515.39561 -515.39561 5.6253428e-06 -2.201578e-06 9.8731548e-06 9.2044516e-06 -515.39561 0 649700 -515.39561 -515.39561 9.4749973e-07 1.0840631e-06 9.7033065e-07 7.8810547e-07 -515.39561 0 649800 -515.39561 -515.39561 -4.1321505e-08 -3.9688706e-08 -5.9043934e-08 -2.5231874e-08 -515.39561 0 649810 -515.39561 -515.39561 -2.2972125e-08 9.7293951e-09 4.6280201e-09 -8.327379e-08 -515.39561 0 Loop time of 1.38426 on 1 procs for 800 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.39279846 -515.395613111 -515.395613111 Force two-norm initial, final = 0.635508 6.76489e-11 Force max component initial, final = 0.572442 6.57841e-11 Final line search alpha, max atom move = 1 6.57841e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2001 | 1.2001 | 1.2001 | 0.0 | 86.69 Neigh | 0.047305 | 0.047305 | 0.047305 | 0.0 | 3.42 Comm | 0.034327 | 0.034327 | 0.034327 | 0.0 | 2.48 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.0009532 | 0.0009532 | 0.0009532 | 0.0 | 0.07 Other | | 0.1014 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27980 ave 27980 max 27980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27980 Ave neighs/atom = 241.207 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 : 649810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649810 -515.20389 -515.20389 239.0507 -104.09718 -79.467701 900.71697 -515.20389 0 649900 -515.20825 -515.20825 -2.4924593 13.754714 1.7086904 -22.940783 -515.20825 0 650000 -515.20827 -515.20827 -2.8906683 -1.1615903 -4.2125017 -3.2979129 -515.20827 0 650100 -515.20827 -515.20827 1.0332702 1.1742854 -0.70829067 2.6338158 -515.20827 0 650200 -515.20827 -515.20827 -0.057004515 -0.061723012 -0.047120997 -0.062169534 -515.20827 0 650300 -515.20827 -515.20827 -0.14699011 -0.13298553 -0.17380803 -0.13417677 -515.20827 0 650400 -515.20827 -515.20827 -0.011172491 -0.0061429199 -0.015701586 -0.011672968 -515.20827 0 650442 -515.20827 -515.20827 -0.024918444 -0.042409604 -0.010415805 -0.021929924 -515.20827 0 Loop time of 1.12355 on 1 procs for 632 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.203888061 -515.208268384 -515.208268384 Force two-norm initial, final = 0.776985 3.93515e-05 Force max component initial, final = 0.711765 3.35279e-05 Final line search alpha, max atom move = 1 3.35279e-05 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9604 | 0.9604 | 0.9604 | 0.0 | 85.48 Neigh | 0.052881 | 0.052881 | 0.052881 | 0.0 | 4.71 Comm | 0.028209 | 0.028209 | 0.028209 | 0.0 | 2.51 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.01 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.07 Other | | 0.08116 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27968 ave 27968 max 27968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27968 Ave neighs/atom = 241.103 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 : 650442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650442 -514.99691 -514.99691 295.50487 -175.34337 -1.4867436 1063.3447 -514.99691 0 650500 -515.0029 -515.0029 16.328656 149.9087 -136.8411 35.918367 -515.0029 0 650600 -515.00308 -515.00308 1.1823579 2.6324827 -0.78872453 1.7033155 -515.00308 0 650700 -515.00308 -515.00308 -2.271252 -5.2331933 -1.8465571 0.26599424 -515.00308 0 650800 -515.00308 -515.00308 -0.17856065 -0.15472974 -0.10552679 -0.2754254 -515.00308 0 650900 -515.00308 -515.00308 -0.043910701 -0.056468857 -0.010631479 -0.064631766 -515.00308 0 650959 -515.00308 -515.00308 4.4807197e-05 5.4527454e-05 -0.0016199244 0.0016998186 -515.00308 0 Loop time of 0.936912 on 1 procs for 517 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.996913137 -515.003082354 -515.003082354 Force two-norm initial, final = 0.915628 1.91015e-06 Force max component initial, final = 0.840524 1.3435e-06 Final line search alpha, max atom move = 1 1.3435e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79404 | 0.79404 | 0.79404 | 0.0 | 84.75 Neigh | 0.050554 | 0.050554 | 0.050554 | 0.0 | 5.40 Comm | 0.023802 | 0.023802 | 0.023802 | 0.0 | 2.54 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.01 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.07 Other | | 0.06776 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27940 ave 27940 max 27940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27940 Ave neighs/atom = 240.862 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 : 650959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650959 -514.78514 -514.78514 358.30363 -187.45837 62.685928 1199.6833 -514.78514 0 651000 -514.79271 -514.79271 -214.61638 -369.21227 -130.95153 -143.68533 -514.79271 0 651100 -514.79309 -514.79309 11.976688 21.760468 10.092261 4.0773355 -514.79309 0 651200 -514.79311 -514.79311 -5.0372109 1.2001617 -3.7910214 -12.520773 -514.79311 0 651300 -514.79311 -514.79311 -1.4420998 -5.2258396 2.8626993 -1.963159 -514.79311 0 651400 -514.79312 -514.79312 0.55438039 0.78144143 -1.5298071 2.4115069 -514.79312 0 651500 -514.79312 -514.79312 -0.022559523 -0.10465981 -0.068840642 0.10582188 -514.79312 0 651600 -514.79312 -514.79312 0.00033930489 0.002333448 -0.0011525341 -0.00016299926 -514.79312 0 651700 -514.79312 -514.79312 5.1076172e-05 0.00018668822 -8.048555e-05 4.7025847e-05 -514.79312 0 651772 -514.79312 -514.79312 -7.1927958e-07 -1.0914094e-06 -2.9760051e-07 -7.6882886e-07 -514.79312 0 Loop time of 1.45497 on 1 procs for 813 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.785138446 -514.793116158 -514.793116158 Force two-norm initial, final = 1.02814 1.09762e-09 Force max component initial, final = 0.94867 8.63671e-10 Final line search alpha, max atom move = 1 8.63671e-10 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2152 | 1.2152 | 1.2152 | 0.0 | 83.52 Neigh | 0.098711 | 0.098711 | 0.098711 | 0.0 | 6.78 Comm | 0.037915 | 0.037915 | 0.037915 | 0.0 | 2.61 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00096822 | 0.00096822 | 0.00096822 | 0.0 | 0.07 Other | | 0.102 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27928 ave 27928 max 27928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27928 Ave neighs/atom = 240.759 Neighbor list builds = 146 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 : 651772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651772 -514.75555 -514.75555 89.165769 31.532461 -55.666033 291.63088 -514.75555 0 651800 -514.75583 -514.75583 -4.9771306 -17.990527 -8.3547304 11.413866 -514.75583 0 651900 -514.75589 -514.75589 -2.2099314 -0.14015306 -2.2899388 -4.1997023 -514.75589 0 652000 -514.75589 -514.75589 0.02779699 0.87756596 -0.10806461 -0.68611039 -514.75589 0 652100 -514.75589 -514.75589 -0.03439195 -0.065027696 -0.039005731 0.00085757736 -514.75589 0 652200 -514.75589 -514.75589 -0.0004045364 -0.00033801759 -0.00045814631 -0.00041744528 -514.75589 0 652241 -514.75589 -514.75589 3.5759366e-07 -2.1793529e-06 3.9301673e-05 -3.604954e-05 -514.75589 0 Loop time of 0.847852 on 1 procs for 469 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.755547174 -514.755887254 -514.755887254 Force two-norm initial, final = 0.245048 4.32268e-08 Force max component initial, final = 0.230733 3.10989e-08 Final line search alpha, max atom move = 1 3.10989e-08 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72766 | 0.72766 | 0.72766 | 0.0 | 85.82 Neigh | 0.036039 | 0.036039 | 0.036039 | 0.0 | 4.25 Comm | 0.021233 | 0.021233 | 0.021233 | 0.0 | 2.50 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.07 Other | | 0.06219 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27932 ave 27932 max 27932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27932 Ave neighs/atom = 240.793 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 : 652241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652241 -514.5427 -514.5427 446.64219 -114.95458 122.09638 1332.7848 -514.5427 0 652300 -514.55254 -514.55254 9.1002636 43.88557 -17.523947 0.93916817 -514.55254 0 652400 -514.55295 -514.55295 9.8856313 11.459513 2.0822667 16.115114 -514.55295 0 652500 -514.55296 -514.55296 0.47876857 0.46232362 -0.089499771 1.0634819 -514.55296 0 652600 -514.55296 -514.55296 0.24048603 2.4772341 0.78646036 -2.5422363 -514.55296 0 652700 -514.55296 -514.55296 0.025230709 0.021331325 0.035162769 0.019198033 -514.55296 0 652800 -514.55296 -514.55296 0.00016135458 0.0001683071 0.00047304504 -0.00015728841 -514.55296 0 652900 -514.55296 -514.55296 5.0119042e-06 1.3614603e-05 8.1791561e-06 -6.7580468e-06 -514.55296 0 652986 -514.55296 -514.55296 3.4508718e-07 -1.5276294e-07 9.027975e-07 2.8522697e-07 -514.55296 0 Loop time of 1.28093 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 = -514.542699136 -514.552956136 -514.552956136 Force two-norm initial, final = 1.13141 1.37752e-09 Force max component initial, final = 1.05461 7.14751e-10 Final line search alpha, max atom move = 1 7.14751e-10 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0924 | 1.0924 | 1.0924 | 0.0 | 85.28 Neigh | 0.064627 | 0.064627 | 0.064627 | 0.0 | 5.05 Comm | 0.032682 | 0.032682 | 0.032682 | 0.0 | 2.55 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00090575 | 0.00090575 | 0.00090575 | 0.0 | 0.07 Other | | 0.09013 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27904 ave 27904 max 27904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27904 Ave neighs/atom = 240.552 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 : 652986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652986 -514.36173 -514.36173 489.5995 -26.575016 152.63324 1342.7403 -514.36173 0 653000 -514.36969 -514.36969 -137.94263 -80.057503 -286.14551 -47.624884 -514.36969 0 653100 -514.37265 -514.37265 9.1857529 14.559586 21.515333 -8.5176599 -514.37265 0 653200 -514.37266 -514.37266 1.4630092 -1.785161 0.96311974 5.2110688 -514.37266 0 653300 -514.37267 -514.37267 -1.0361571 -0.08157786 -1.4208821 -1.6060113 -514.37267 0 653400 -514.37267 -514.37267 -0.076361968 -0.30723507 -0.43832888 0.51647805 -514.37267 0 653500 -514.37267 -514.37267 -0.00089731472 0.002978904 -0.0042222053 -0.0014486429 -514.37267 0 653600 -514.37267 -514.37267 -0.00012374182 -0.0001413108 -0.00012128698 -0.00010862767 -514.37267 0 653700 -514.37267 -514.37267 1.2148299e-07 1.6207437e-07 -1.6643638e-06 1.8667384e-06 -514.37267 0 653800 -514.37267 -514.37267 2.6740499e-08 -7.565795e-08 4.8048593e-08 1.0783085e-07 -514.37267 0 653818 -514.37267 -514.37267 -1.0352382e-08 1.4916406e-08 8.9978055e-09 -5.4971357e-08 -514.37267 0 Loop time of 1.45616 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 = -514.361726141 -514.372666673 -514.372666673 Force two-norm initial, final = 1.13501 5.60713e-11 Force max component initial, final = 1.06324 4.35321e-11 Final line search alpha, max atom move = 1 4.35321e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2553 | 1.2553 | 1.2553 | 0.0 | 86.20 Neigh | 0.057384 | 0.057384 | 0.057384 | 0.0 | 3.94 Comm | 0.036372 | 0.036372 | 0.036372 | 0.0 | 2.50 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.00095725 | 0.00095725 | 0.00095725 | 0.0 | 0.07 Other | | 0.106 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27872 ave 27872 max 27872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27872 Ave neighs/atom = 240.276 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653818 -514.21267 -514.21267 510.05587 85.553192 166.12959 1278.4848 -514.21267 0 653900 -514.22293 -514.22293 65.979902 18.410536 86.658681 92.870488 -514.22293 0 654000 -514.22322 -514.22322 0.20790462 -0.22317048 0.44473167 0.40215266 -514.22322 0 654100 -514.22322 -514.22322 -0.58460806 -0.075645965 -1.1739869 -0.50419138 -514.22322 0 654200 -514.22322 -514.22322 0.004842704 -0.018039504 0.0421902 -0.0096225842 -514.22322 0 654249 -514.22322 -514.22322 -0.00099883828 0.00069725915 -0.0045215694 0.00082779545 -514.22322 0 Loop time of 0.799863 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 = -514.212668312 -514.223220933 -514.223220933 Force two-norm initial, final = 1.0817 1.16441e-05 Force max component initial, final = 1.0132 3.58615e-06 Final line search alpha, max atom move = 1 3.58615e-06 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64883 | 0.64883 | 0.64883 | 0.0 | 81.12 Neigh | 0.074676 | 0.074676 | 0.074676 | 0.0 | 9.34 Comm | 0.021584 | 0.021584 | 0.021584 | 0.0 | 2.70 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.06 Other | | 0.05416 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27798 ave 27798 max 27798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27798 Ave neighs/atom = 239.638 Neighbor list builds = 109 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 654249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654249 -514.09935 -514.09935 497.35917 189.43442 161.22485 1141.4182 -514.09935 0 654300 -514.10756 -514.10756 11.880074 50.243465 7.1361207 -21.739363 -514.10756 0 654400 -514.10833 -514.10833 -13.120593 -17.833242 -5.1834247 -16.345112 -514.10833 0 654499 -514.10834 -514.10834 -0.052614651 -0.076884474 -0.034628597 -0.046330883 -514.10834 0 Loop time of 0.483812 on 1 procs for 250 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 = -514.099351004 -514.108336013 -514.108336013 Force two-norm initial, final = 0.974674 7.95106e-05 Force max component initial, final = 0.905407 6.10401e-05 Final line search alpha, max atom move = 1 6.10401e-05 Iterations, force evaluations = 250 500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37864 | 0.37864 | 0.37864 | 0.0 | 78.26 Neigh | 0.05921 | 0.05921 | 0.05921 | 0.0 | 12.24 Comm | 0.013589 | 0.013589 | 0.013589 | 0.0 | 2.81 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.07 Other | | 0.03197 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27753 ave 27753 max 27753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27753 Ave neighs/atom = 239.25 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 : 654499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654499 -514.02069 -514.02069 447.3028 259.94493 140.27721 941.68627 -514.02069 0 654500 -514.0208 -514.0208 -194.7481 -251.65566 -304.30083 -28.287815 -514.0208 0 654600 -514.02713 -514.02713 -24.989011 -26.606209 -29.884349 -18.476476 -514.02713 0 654700 -514.0272 -514.0272 0.069358047 -3.6838716 -0.92489314 4.8168389 -514.0272 0 654800 -514.0272 -514.0272 -0.56157643 -0.94641839 -1.5342926 0.79598171 -514.0272 0 654900 -514.0272 -514.0272 0.033770545 0.00046642509 0.059149713 0.041695497 -514.0272 0 654971 -514.0272 -514.0272 -0.00041975358 0.0053788341 0.0011940903 -0.0078321851 -514.0272 0 Loop time of 0.885246 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 = -514.020688478 -514.027203947 -514.027203947 Force two-norm initial, final = 0.820298 1.44222e-05 Force max component initial, final = 0.747669 6.21951e-06 Final line search alpha, max atom move = 1 6.21951e-06 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72382 | 0.72382 | 0.72382 | 0.0 | 81.77 Neigh | 0.076632 | 0.076632 | 0.076632 | 0.0 | 8.66 Comm | 0.023576 | 0.023576 | 0.023576 | 0.0 | 2.66 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.06 Other | | 0.06054 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27719 ave 27719 max 27719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27719 Ave neighs/atom = 238.957 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 : 654971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654971 -513.97201 -513.97201 354.27043 264.02477 105.04377 693.74276 -513.97201 0 655000 -513.97497 -513.97497 -142.48776 27.681608 -67.999855 -387.14503 -513.97497 0 655100 -513.97574 -513.97574 -21.425646 -17.156668 -25.016259 -22.104012 -513.97574 0 655200 -513.97575 -513.97575 -2.716158 -3.4176757 -1.2685792 -3.4622193 -513.97575 0 655300 -513.97575 -513.97575 -2.3359449 -2.134004 0.16803228 -5.041863 -513.97575 0 655400 -513.97575 -513.97575 -0.090093821 -0.0062394475 -0.55933444 0.29529242 -513.97575 0 655500 -513.97575 -513.97575 0.0060553828 0.28367377 -0.070131412 -0.19537621 -513.97575 0 655600 -513.97575 -513.97575 -0.010753439 -0.041224133 0.061863799 -0.052899984 -513.97575 0 655700 -513.97575 -513.97575 0.0011476704 0.0019163633 0.0079643036 -0.0064376558 -513.97575 0 655800 -513.97575 -513.97575 4.1722456e-05 0.00030679508 -0.0001915819 9.954193e-06 -513.97575 0 655900 -513.97575 -513.97575 -3.5404157e-06 -5.756572e-06 -3.010885e-06 -1.8537902e-06 -513.97575 0 655976 -513.97575 -513.97575 -4.7633681e-08 -6.3804246e-08 -3.1787219e-08 -4.7309577e-08 -513.97575 0 Loop time of 1.73645 on 1 procs for 1005 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.972013742 -513.975750677 -513.975750677 Force two-norm initial, final = 0.62078 7.14275e-11 Force max component initial, final = 0.551279 5.07306e-11 Final line search alpha, max atom move = 1 5.07306e-11 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5092 | 1.5092 | 1.5092 | 0.0 | 86.92 Neigh | 0.056681 | 0.056681 | 0.056681 | 0.0 | 3.26 Comm | 0.04259 | 0.04259 | 0.04259 | 0.0 | 2.45 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.02 Modify | 0.0011437 | 0.0011437 | 0.0011437 | 0.0 | 0.07 Other | | 0.1265 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27695 ave 27695 max 27695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27695 Ave neighs/atom = 238.75 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 : 655976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655976 -513.94732 -513.94732 220.31884 190.78613 58.709025 411.46135 -513.94732 0 656000 -513.94834 -513.94834 41.197678 -43.449067 121.15538 45.886718 -513.94834 0 656100 -513.9487 -513.9487 -1.0431515 -7.2836413 -2.9071559 7.0613427 -513.9487 0 656200 -513.9487 -513.9487 3.3108074 6.8075017 6.2830221 -3.1581015 -513.9487 0 656300 -513.94871 -513.94871 2.6200483 -0.019404518 4.7762442 3.1033052 -513.94871 0 656400 -513.94871 -513.94871 -0.38151654 -0.2159763 -0.82375994 -0.10481337 -513.94871 0 656500 -513.94871 -513.94871 -0.96993844 -1.4486251 -1.5181971 0.057006862 -513.94871 0 656600 -513.94871 -513.94871 -0.050961539 -0.14973254 -0.067344504 0.064192423 -513.94871 0 656666 -513.94871 -513.94871 0.062544748 0.058814585 0.0020830989 0.12673656 -513.94871 0 Loop time of 1.21936 on 1 procs for 690 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.947318975 -513.948708042 -513.948708042 Force two-norm initial, final = 0.377787 0.000152203 Force max component initial, final = 0.327187 0.000100787 Final line search alpha, max atom move = 1 0.000100787 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0395 | 1.0395 | 1.0395 | 0.0 | 85.25 Neigh | 0.061777 | 0.061777 | 0.061777 | 0.0 | 5.07 Comm | 0.030863 | 0.030863 | 0.030863 | 0.0 | 2.53 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.01 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.06 Other | | 0.08631 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27689 ave 27689 max 27689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27689 Ave neighs/atom = 238.698 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 : 656666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656666 -513.94185 -513.94185 60.586655 64.646544 6.238064 110.87536 -513.94185 0 656700 -513.94196 -513.94196 8.7074584 14.280749 3.8327643 8.0088619 -513.94196 0 656800 -513.942 -513.942 -2.4086459 -7.3273687 2.3304166 -2.2289857 -513.942 0 656900 -513.942 -513.942 1.8876915 1.9125431 3.9769966 -0.2264653 -513.942 0 657000 -513.942 -513.942 -1.8561224 -0.41527752 -4.2046491 -0.94844061 -513.942 0 657100 -513.942 -513.942 -0.083190819 -0.081447127 -0.088873421 -0.079251907 -513.942 0 657200 -513.942 -513.942 -0.039516563 -0.032507601 -0.1983865 0.11234442 -513.942 0 657300 -513.942 -513.942 -0.014381362 -0.010249677 -0.018534485 -0.014359923 -513.942 0 657400 -513.942 -513.942 -0.00087454129 0.0050843965 -0.0085653077 0.00085728729 -513.942 0 657500 -513.942 -513.942 -1.7991621e-05 -0.00023507457 7.4010692e-05 0.00010708902 -513.942 0 657560 -513.942 -513.942 -1.3933854e-06 -1.5130545e-06 -1.542447e-06 -1.1246548e-06 -513.942 0 Loop time of 1.5258 on 1 procs for 894 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.941852709 -513.942004123 -513.942004123 Force two-norm initial, final = 0.107456 2.68596e-09 Force max component initial, final = 0.0882033 1.22719e-09 Final line search alpha, max atom move = 1 1.22719e-09 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3498 | 1.3498 | 1.3498 | 0.0 | 88.47 Neigh | 0.024968 | 0.024968 | 0.024968 | 0.0 | 1.64 Comm | 0.036291 | 0.036291 | 0.036291 | 0.0 | 2.38 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.001044 | 0.001044 | 0.001044 | 0.0 | 0.07 Other | | 0.1135 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27679 ave 27679 max 27679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27679 Ave neighs/atom = 238.612 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 : 657560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657560 -513.95405 -513.95405 -106.51383 -79.205397 -47.624344 -192.71173 -513.95405 0 657600 -513.95434 -513.95434 9.8703701 36.981191 -4.0878778 -3.2822033 -513.95434 0 657700 -513.9544 -513.9544 -1.4440368 0.35110408 -1.2084389 -3.4747757 -513.9544 0 657800 -513.9544 -513.9544 -3.4658818 -1.8718219 -4.5434098 -3.9824135 -513.9544 0 657900 -513.95441 -513.95441 -0.31690812 -0.56475359 -0.5886656 0.20269482 -513.95441 0 658000 -513.95441 -513.95441 0.016823267 0.014050256 0.016733787 0.019685759 -513.95441 0 658100 -513.95441 -513.95441 0.00075108778 0.0043222851 -0.00048188517 -0.0015871366 -513.95441 0 658132 -513.95441 -513.95441 0.00018635781 0.00011791466 0.00049003384 -4.8875079e-05 -513.95441 0 Loop time of 0.991004 on 1 procs for 572 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.954047642 -513.954406343 -513.954406343 Force two-norm initial, final = 0.177426 8.57637e-07 Force max component initial, final = 0.153323 3.89801e-07 Final line search alpha, max atom move = 1 3.89801e-07 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85911 | 0.85911 | 0.85911 | 0.0 | 86.69 Neigh | 0.035901 | 0.035901 | 0.035901 | 0.0 | 3.62 Comm | 0.024236 | 0.024236 | 0.024236 | 0.0 | 2.45 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.07 Other | | 0.07093 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27689 ave 27689 max 27689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27689 Ave neighs/atom = 238.698 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 : 658132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658132 -513.98602 -513.98602 -263.14154 -203.54009 -99.125867 -486.75867 -513.98602 0 658200 -513.98788 -513.98788 -9.1117636 14.6248 -6.3469805 -35.613111 -513.98788 0 658300 -513.98799 -513.98799 5.3944486 5.3813458 5.4277714 5.3742286 -513.98799 0 658400 -513.98799 -513.98799 0.019240272 -0.02011586 0.043722664 0.034114012 -513.98799 0 658500 -513.98799 -513.98799 0.0083762095 0.040326636 -0.015265138 6.7130721e-05 -513.98799 0 658546 -513.98799 -513.98799 0.0019616455 0.0057610166 -0.00039712238 0.00052104229 -513.98799 0 Loop time of 0.759255 on 1 procs for 414 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 = -513.986020123 -513.987988308 -513.987988308 Force two-norm initial, final = 0.443394 1.14002e-05 Force max component initial, final = 0.387191 4.58064e-06 Final line search alpha, max atom move = 1 4.58064e-06 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63394 | 0.63394 | 0.63394 | 0.0 | 83.50 Neigh | 0.051985 | 0.051985 | 0.051985 | 0.0 | 6.85 Comm | 0.019668 | 0.019668 | 0.019668 | 0.0 | 2.59 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.06 Other | | 0.05309 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27709 ave 27709 max 27709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27709 Ave neighs/atom = 238.871 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 : 658546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658546 -514.04281 -514.04281 -392.9213 -274.63488 -144.70491 -759.42411 -514.04281 0 658600 -514.04694 -514.04694 -48.621188 -27.202011 -70.106279 -48.555275 -514.04694 0 658700 -514.04738 -514.04738 -7.8117106 -13.948981 16.958067 -26.444217 -514.04738 0 658800 -514.04738 -514.04738 0.25934955 1.0749375 0.10765527 -0.40454406 -514.04738 0 658900 -514.04738 -514.04738 -0.15230305 -0.17337769 -0.15037205 -0.13315941 -514.04738 0 658936 -514.04738 -514.04738 -0.032187014 -0.025971703 -0.061219041 -0.0093702975 -514.04738 0 Loop time of 0.728538 on 1 procs for 390 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.042810188 -514.047382179 -514.047382179 Force two-norm initial, final = 0.678598 5.50245e-05 Force max component initial, final = 0.60378 4.86385e-05 Final line search alpha, max atom move = 1 4.86385e-05 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61243 | 0.61243 | 0.61243 | 0.0 | 84.06 Neigh | 0.045322 | 0.045322 | 0.045322 | 0.0 | 6.22 Comm | 0.018551 | 0.018551 | 0.018551 | 0.0 | 2.55 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.07 Other | | 0.05165 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27730 ave 27730 max 27730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27730 Ave neighs/atom = 239.052 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 : 658936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658936 -514.13048 -514.13048 -488.84118 -279.20741 -179.6509 -1007.6652 -514.13048 0 659000 -514.13761 -514.13761 2.7767114 -36.359968 15.528003 29.162099 -514.13761 0 659100 -514.13804 -514.13804 -1.6271352 -0.40391123 -0.67826529 -3.7992291 -514.13804 0 659200 -514.13805 -514.13805 1.3205811 -0.50273191 -4.3852283 8.8497035 -514.13805 0 659300 -514.13805 -514.13805 0.0049621298 0.031769858 -0.010259208 -0.0066242612 -514.13805 0 659400 -514.13805 -514.13805 -0.0021465052 -0.0040615753 0.00123675 -0.0036146901 -514.13805 0 659500 -514.13805 -514.13805 -7.4694636e-06 -7.5628806e-05 5.8579472e-05 -5.359057e-06 -514.13805 0 659565 -514.13805 -514.13805 2.5854167e-05 4.7518898e-05 5.1431826e-06 2.490042e-05 -514.13805 0 Loop time of 1.12181 on 1 procs for 629 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.130477725 -514.138048558 -514.138048558 Force two-norm initial, final = 0.879527 4.28871e-08 Force max component initial, final = 0.800551 3.7721e-08 Final line search alpha, max atom move = 1 3.7721e-08 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95337 | 0.95337 | 0.95337 | 0.0 | 84.98 Neigh | 0.060681 | 0.060681 | 0.060681 | 0.0 | 5.41 Comm | 0.028272 | 0.028272 | 0.028272 | 0.0 | 2.52 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.02 Modify | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.07 Other | | 0.07855 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27747 ave 27747 max 27747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27747 Ave neighs/atom = 239.198 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 : 659565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659565 -514.2539 -514.2539 -556.67481 -233.29728 -199.72591 -1237.0012 -514.2539 0 659600 -514.26292 -514.26292 379.45403 710.58314 126.39718 301.38176 -514.26292 0 659700 -514.26431 -514.26431 2.5595706 2.8759296 3.254187 1.5485953 -514.26431 0 659800 -514.26432 -514.26432 4.0137451 3.2344582 0.38872878 8.4180482 -514.26432 0 659900 -514.26432 -514.26432 0.81101178 0.70776583 1.4031155 0.32215405 -514.26432 0 660000 -514.26432 -514.26432 -0.0035127077 0.0024793083 -0.028880385 0.015862954 -514.26432 0 660078 -514.26432 -514.26432 0.055548282 0.049059746 0.068756156 0.048828944 -514.26432 0 Loop time of 0.909997 on 1 procs for 513 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.253901222 -514.264319406 -514.264319406 Force two-norm initial, final = 1.05795 7.77505e-05 Force max component initial, final = 0.981864 5.45274e-05 Final line search alpha, max atom move = 1 5.45274e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76527 | 0.76527 | 0.76527 | 0.0 | 84.10 Neigh | 0.058366 | 0.058366 | 0.058366 | 0.0 | 6.41 Comm | 0.023113 | 0.023113 | 0.023113 | 0.0 | 2.54 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.01 Modify | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.06 Other | | 0.06258 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27808 ave 27808 max 27808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27808 Ave neighs/atom = 239.724 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 : 660078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660078 -514.41512 -514.41512 -594.14772 -152.99311 -202.61135 -1426.8387 -514.41512 0 660100 -514.42428 -514.42428 -411.18595 -371.26176 -73.669463 -788.62663 -514.42428 0 660200 -514.42747 -514.42747 -20.577046 9.8077047 -31.778768 -39.760076 -514.42747 0 660300 -514.42749 -514.42749 -11.412022 -0.13767113 -9.0078365 -25.090558 -514.42749 0 660400 -514.4275 -514.4275 -0.91054295 -2.1227564 -2.5495254 1.940653 -514.4275 0 660500 -514.4275 -514.4275 0.0031942641 0.0089443069 0.028876791 -0.028238306 -514.4275 0 660600 -514.4275 -514.4275 7.8646531e-05 6.9890994e-05 0.00063016521 -0.00046411661 -514.4275 0 660700 -514.4275 -514.4275 6.0024217e-07 -6.993275e-07 3.9203547e-06 -1.4203007e-06 -514.4275 0 660737 -514.4275 -514.4275 -2.3831725e-06 1.7592282e-05 -4.7948814e-06 -1.9946919e-05 -514.4275 0 Loop time of 1.17938 on 1 procs for 659 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.415116127 -514.427496984 -514.427496984 Force two-norm initial, final = 1.20346 2.23224e-08 Force max component initial, final = 1.13143 1.58154e-08 Final line search alpha, max atom move = 1 1.58154e-08 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99081 | 0.99081 | 0.99081 | 0.0 | 84.01 Neigh | 0.076225 | 0.076225 | 0.076225 | 0.0 | 6.46 Comm | 0.030336 | 0.030336 | 0.030336 | 0.0 | 2.57 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.06 Other | | 0.08108 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27865 ave 27865 max 27865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27865 Ave neighs/atom = 240.216 Neighbor list builds = 108 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 660737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660737 -514.61112 -514.61112 -593.59643 -51.919666 -184.70392 -1544.1657 -514.61112 0 660800 -514.62341 -514.62341 -31.148498 -105.73082 -60.60462 72.889941 -514.62341 0 660900 -514.62396 -514.62396 -1.8405645 -1.6916452 -5.0747117 1.2446635 -514.62396 0 661000 -514.624 -514.624 2.4317157 8.1774452 -1.9565297 1.0742316 -514.624 0 661100 -514.624 -514.624 0.99259054 3.4795904 1.15106 -1.6528788 -514.624 0 661200 -514.624 -514.624 -0.65624841 0.81570307 -1.0034278 -1.7810205 -514.624 0 661300 -514.624 -514.624 0.025645835 0.065376071 0.15261989 -0.14105846 -514.624 0 661400 -514.624 -514.624 0.043891874 -0.019941179 0.17263958 -0.02102278 -514.624 0 661455 -514.624 -514.624 -0.01892253 0.092031952 -0.13459229 -0.014207249 -514.624 0 Loop time of 1.27731 on 1 procs for 718 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.611119797 -514.624001219 -514.624001219 Force two-norm initial, final = 1.29244 0.000129924 Force max component initial, final = 1.22328 0.000106545 Final line search alpha, max atom move = 1 0.000106545 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0745 | 1.0745 | 1.0745 | 0.0 | 84.12 Neigh | 0.082023 | 0.082023 | 0.082023 | 0.0 | 6.42 Comm | 0.032281 | 0.032281 | 0.032281 | 0.0 | 2.53 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00088835 | 0.00088835 | 0.00088835 | 0.0 | 0.07 Other | | 0.08745 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27890 ave 27890 max 27890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27890 Ave neighs/atom = 240.431 Neighbor list builds = 116 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 661455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661455 -514.8331 -514.8331 -558.92678 41.058384 -146.66854 -1571.1702 -514.8331 0 661500 -514.84368 -514.84368 -131.66252 -181.92429 14.431581 -227.49485 -514.84368 0 661600 -514.84501 -514.84501 -51.519001 -136.34802 -32.950308 14.741326 -514.84501 0 661700 -514.84503 -514.84503 -0.58507772 -4.2620061 -0.39679165 2.9035646 -514.84503 0 661800 -514.84504 -514.84504 1.0088875 -0.039868455 3.6466608 -0.58012988 -514.84504 0 661900 -514.84504 -514.84504 -0.12519555 -0.03186751 -0.20620207 -0.13751708 -514.84504 0 662000 -514.84504 -514.84504 0.02770802 0.026563041 0.07098156 -0.014420542 -514.84504 0 662007 -514.84504 -514.84504 -0.0039505583 -0.003203075 -0.0074747087 -0.0011738913 -514.84504 0 Loop time of 1.03903 on 1 procs for 552 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.83309775 -514.845039281 -514.845039281 Force two-norm initial, final = 1.31166 9.29874e-06 Force max component initial, final = 1.24357 5.91263e-06 Final line search alpha, max atom move = 1 5.91263e-06 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84253 | 0.84253 | 0.84253 | 0.0 | 81.09 Neigh | 0.098834 | 0.098834 | 0.098834 | 0.0 | 9.51 Comm | 0.027701 | 0.027701 | 0.027701 | 0.0 | 2.67 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.07 Other | | 0.06915 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27930 ave 27930 max 27930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27930 Ave neighs/atom = 240.776 Neighbor list builds = 143 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 : 662007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662007 -515.06773 -515.06773 -494.62347 105.79562 -85.217844 -1504.4482 -515.06773 0 662100 -515.0776 -515.0776 -79.391408 -290.92642 70.48669 -17.7345 -515.0776 0 662200 -515.0777 -515.0777 -0.41629151 -0.96962808 -0.69332321 0.41407677 -515.0777 0 662300 -515.0777 -515.0777 -2.1719007 -1.1137689 -1.8973765 -3.5045569 -515.0777 0 662400 -515.0777 -515.0777 2.4902726 1.9532708 1.8597232 3.6578239 -515.0777 0 662500 -515.0777 -515.0777 -0.028916459 0.19648587 0.086337005 -0.36957225 -515.0777 0 662600 -515.0777 -515.0777 -0.067840544 -0.043304011 -0.091225144 -0.068992476 -515.0777 0 662700 -515.0777 -515.0777 -0.0057638247 -0.0015661541 -0.0079826036 -0.0077427165 -515.0777 0 662800 -515.0777 -515.0777 1.5662949e-05 9.9869597e-06 2.1558826e-05 1.5443062e-05 -515.0777 0 662900 -515.0777 -515.0777 2.6403477e-08 5.2981349e-08 8.857415e-09 1.7371667e-08 -515.0777 0 662913 -515.0777 -515.0777 -1.2813271e-08 -2.7365947e-08 -9.4111176e-09 -1.6627476e-09 -515.0777 0 Loop time of 1.59192 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 = -515.067728351 -515.077698496 -515.077698496 Force two-norm initial, final = 1.25627 2.8376e-11 Force max component initial, final = 1.18988 2.16272e-11 Final line search alpha, max atom move = 1 2.16272e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3683 | 1.3683 | 1.3683 | 0.0 | 85.95 Neigh | 0.072382 | 0.072382 | 0.072382 | 0.0 | 4.55 Comm | 0.039011 | 0.039011 | 0.039011 | 0.0 | 2.45 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.0010371 | 0.0010371 | 0.0010371 | 0.0 | 0.07 Other | | 0.111 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27948 ave 27948 max 27948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27948 Ave neighs/atom = 240.931 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 : 662913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662913 -515.29942 -515.29942 -411.43011 125.08232 -2.1533865 -1357.2193 -515.29942 0 663000 -515.30686 -515.30686 -27.458069 -3.1881124 -50.400189 -28.785905 -515.30686 0 663100 -515.30695 -515.30695 7.1138996 -1.0486354 0.79443338 21.595901 -515.30695 0 663200 -515.30696 -515.30696 7.2026397 2.7487066 5.0624603 13.796752 -515.30696 0 663300 -515.30697 -515.30697 -2.7380505 -3.889364 -2.2292995 -2.0954881 -515.30697 0 663400 -515.30697 -515.30697 -0.010473594 0.0048920694 0.0060095323 -0.042322384 -515.30697 0 663469 -515.30697 -515.30697 0.0078556295 -0.00042238583 -0.0045657062 0.02855498 -515.30697 0 Loop time of 1.06925 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 = -515.299418458 -515.306966364 -515.306966364 Force two-norm initial, final = 1.13515 2.29917e-05 Force max component initial, final = 1.07282 2.25747e-05 Final line search alpha, max atom move = 1 2.25747e-05 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87666 | 0.87666 | 0.87666 | 0.0 | 81.99 Neigh | 0.090418 | 0.090418 | 0.090418 | 0.0 | 8.46 Comm | 0.028243 | 0.028243 | 0.028243 | 0.0 | 2.64 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.07 Other | | 0.07308 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27960 ave 27960 max 27960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27960 Ave neighs/atom = 241.034 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 : 663469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663469 -515.51291 -515.51291 -323.61629 89.557812 95.897839 -1156.3045 -515.51291 0 663500 -515.51758 -515.51758 60.756879 30.992488 167.75168 -16.473532 -515.51758 0 663600 -515.5181 -515.5181 0.31162771 2.7862653 0.56042719 -2.4118094 -515.5181 0 663700 -515.51811 -515.51811 1.3415461 2.2687315 0.70618662 1.0497202 -515.51811 0 663800 -515.51811 -515.51811 0.75365348 0.14269715 1.2959392 0.82232408 -515.51811 0 663900 -515.51811 -515.51811 0.52310485 0.61988537 0.57814266 0.37128653 -515.51811 0 664000 -515.51811 -515.51811 0.00014918965 4.2183867e-05 0.00043246736 -2.7082257e-05 -515.51811 0 664027 -515.51811 -515.51811 1.9293372e-05 -0.00029580949 0.00012018582 0.00023350379 -515.51811 0 Loop time of 0.999163 on 1 procs for 558 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.51290847 -515.518106399 -515.518106399 Force two-norm initial, final = 0.970717 3.30951e-07 Force max component initial, final = 0.913626 2.33621e-07 Final line search alpha, max atom move = 1 2.33621e-07 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84784 | 0.84784 | 0.84784 | 0.0 | 84.86 Neigh | 0.05553 | 0.05553 | 0.05553 | 0.0 | 5.56 Comm | 0.0255 | 0.0255 | 0.0255 | 0.0 | 2.55 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.07 Other | | 0.06948 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27941 ave 27941 max 27941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27941 Ave neighs/atom = 240.871 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 664027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664027 -515.69544 -515.69544 -242.00697 2.3638067 199.5871 -927.97183 -515.69544 0 664100 -515.69864 -515.69864 -11.565355 -12.387882 -15.790191 -6.5179903 -515.69864 0 664200 -515.69867 -515.69867 1.0897561 1.544114 -1.8571601 3.5823144 -515.69867 0 664300 -515.69867 -515.69867 -0.47596179 1.0380821 -1.1074567 -1.3585107 -515.69867 0 664400 -515.69867 -515.69867 -0.069310738 -0.1292715 0.04948891 -0.12814962 -515.69867 0 664500 -515.69867 -515.69867 0.0098435771 0.13249482 -0.095665633 -0.0072984539 -515.69867 0 664600 -515.69867 -515.69867 0.001443557 0.0014082621 0.00097844254 0.0019439664 -515.69867 0 664700 -515.69867 -515.69867 1.6357815e-05 1.1988386e-05 -7.0110484e-06 4.4096108e-05 -515.69867 0 664800 -515.69867 -515.69867 -4.9513802e-08 -5.2851729e-08 -4.9560991e-08 -4.6128685e-08 -515.69867 0 664801 -515.69867 -515.69867 6.7016846e-08 5.1663729e-08 7.4266795e-08 7.5120013e-08 -515.69867 0 Loop time of 1.37404 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 = -515.695442982 -515.698668884 -515.698668884 Force two-norm initial, final = 0.791779 1.21774e-10 Force max component initial, final = 0.733002 5.93464e-11 Final line search alpha, max atom move = 1 5.93464e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2101 | 1.2101 | 1.2101 | 0.0 | 88.07 Neigh | 0.029679 | 0.029679 | 0.029679 | 0.0 | 2.16 Comm | 0.032684 | 0.032684 | 0.032684 | 0.0 | 2.38 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.07 Other | | 0.1004 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27919 ave 27919 max 27919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27919 Ave neighs/atom = 240.681 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 : 664801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664801 -515.83798 -515.83798 -170.88616 -122.85761 299.37671 -689.17757 -515.83798 0 664900 -515.83971 -515.83971 8.9356596 8.1719415 7.0891687 11.545869 -515.83971 0 665000 -515.83973 -515.83973 12.535158 12.130589 8.2424014 17.232483 -515.83973 0 665100 -515.83973 -515.83973 0.51397528 1.1256538 0.3502085 0.066063521 -515.83973 0 665200 -515.83973 -515.83973 -0.00048775394 -0.00044830756 -0.00067270697 -0.00034224727 -515.83973 0 665250 -515.83973 -515.83973 -3.4144128e-05 -4.1908252e-05 -2.4795427e-05 -3.5728705e-05 -515.83973 0 Loop time of 0.838454 on 1 procs for 449 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.837981058 -515.839731746 -515.839731746 Force two-norm initial, final = 0.631323 5.57414e-08 Force max component initial, final = 0.544276 3.3093e-08 Final line search alpha, max atom move = 1 3.3093e-08 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70815 | 0.70815 | 0.70815 | 0.0 | 84.46 Neigh | 0.04896 | 0.04896 | 0.04896 | 0.0 | 5.84 Comm | 0.021362 | 0.021362 | 0.021362 | 0.0 | 2.55 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.07 Other | | 0.05925 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27898 ave 27898 max 27898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27898 Ave neighs/atom = 240.5 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 : 665250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665250 -515.93572 -515.93572 -111.15983 -265.40053 387.15503 -455.234 -515.93572 0 665300 -515.93649 -515.93649 -9.6744634 -46.822741 -0.69854355 18.497894 -515.93649 0 665400 -515.93651 -515.93651 1.3101494 1.4730822 1.1551734 1.3021926 -515.93651 0 665500 -515.93651 -515.93651 -0.078983213 0.14864513 0.11016698 -0.49576175 -515.93651 0 665600 -515.93651 -515.93651 -0.071323949 -0.079763165 -0.18153505 0.04732637 -515.93651 0 665700 -515.93651 -515.93651 -0.0018227919 -0.0016461022 -0.0017889337 -0.0020333398 -515.93651 0 665752 -515.93651 -515.93651 -7.8081997e-07 0.00010283694 -0.00012979963 2.4620232e-05 -515.93651 0 Loop time of 0.900821 on 1 procs for 502 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.935719112 -515.936509151 -515.936509151 Force two-norm initial, final = 0.53232 1.37253e-07 Force max component initial, final = 0.359476 1.0247e-07 Final line search alpha, max atom move = 1 1.0247e-07 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78312 | 0.78312 | 0.78312 | 0.0 | 86.93 Neigh | 0.030192 | 0.030192 | 0.030192 | 0.0 | 3.35 Comm | 0.021733 | 0.021733 | 0.021733 | 0.0 | 2.41 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.07 Other | | 0.06505 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27890 ave 27890 max 27890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27890 Ave neighs/atom = 240.431 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 : 665752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665752 -515.98817 -515.98817 -62.093068 -402.29828 455.89088 -239.87181 -515.98817 0 665800 -515.98844 -515.98844 3.1211635 0.038179122 1.1755873 8.1497239 -515.98844 0 665900 -515.98845 -515.98845 3.2988046 3.9451047 5.3824212 0.5688879 -515.98845 0 666000 -515.98845 -515.98845 -2.5657875 -2.258327 -2.8334436 -2.6055921 -515.98845 0 666100 -515.98845 -515.98845 1.10006 1.6846431 1.1540039 0.46153304 -515.98845 0 666200 -515.98845 -515.98845 0.018116059 0.020229888 0.024313109 0.0098051803 -515.98845 0 666300 -515.98845 -515.98845 -0.00031823385 -0.00027737886 -0.00035073114 -0.00032659155 -515.98845 0 666400 -515.98845 -515.98845 -1.2993614e-06 -1.8182804e-05 -9.6405868e-06 2.3925307e-05 -515.98845 0 666500 -515.98845 -515.98845 1.8274599e-07 -3.5346903e-06 4.0266923e-06 5.6235988e-08 -515.98845 0 666600 -515.98845 -515.98845 -1.3508859e-08 -1.3511692e-08 -1.377544e-08 -1.3239447e-08 -515.98845 0 666631 -515.98845 -515.98845 1.041129e-09 1.0137571e-09 2.7724921e-09 -6.6286214e-10 -515.98845 0 Loop time of 1.49502 on 1 procs for 879 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.988165365 -515.988448407 -515.988448407 Force two-norm initial, final = 0.520799 4.84278e-12 Force max component initial, final = 0.35997 2.18856e-12 Final line search alpha, max atom move = 1 2.18856e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3378 | 1.3378 | 1.3378 | 0.0 | 89.49 Neigh | 0.012555 | 0.012555 | 0.012555 | 0.0 | 0.84 Comm | 0.034545 | 0.034545 | 0.034545 | 0.0 | 2.31 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.001049 | 0.001049 | 0.001049 | 0.0 | 0.07 Other | | 0.1088 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27892 ave 27892 max 27892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27892 Ave neighs/atom = 240.448 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 : 666631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666631 -515.99872 -515.99872 -20.884389 -512.16318 501.1071 -51.597088 -515.99872 0 666700 -515.99884 -515.99884 2.554832 4.209896 2.7530792 0.70152072 -515.99884 0 666800 -515.99884 -515.99884 0.93024564 1.4195691 1.9512781 -0.58011032 -515.99884 0 666900 -515.99884 -515.99884 0.67295883 -0.34091001 1.2101376 1.1496489 -515.99884 0 667000 -515.99884 -515.99884 0.046035088 0.062590583 0.052660724 0.022853958 -515.99884 0 667100 -515.99884 -515.99884 2.3499237e-05 2.269718e-05 6.7390749e-05 -1.9590217e-05 -515.99884 0 667200 -515.99884 -515.99884 3.1967952e-07 -4.0679699e-06 1.1501376e-06 3.8768708e-06 -515.99884 0 667248 -515.99884 -515.99884 -5.0140323e-07 -7.2408909e-07 -2.6580099e-07 -5.1431961e-07 -515.99884 0 Loop time of 1.03644 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 = -515.99872183 -515.998839156 -515.998839156 Force two-norm initial, final = 0.567554 7.38193e-10 Force max component initial, final = 0.404387 5.71853e-10 Final line search alpha, max atom move = 1 5.71853e-10 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93206 | 0.93206 | 0.93206 | 0.0 | 89.93 Neigh | 0.0037861 | 0.0037861 | 0.0037861 | 0.0 | 0.37 Comm | 0.023772 | 0.023772 | 0.023772 | 0.0 | 2.29 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.01 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.07 Other | | 0.07595 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27900 ave 27900 max 27900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27900 Ave neighs/atom = 240.517 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 667248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667248 -515.97389 -515.97389 15.975321 -578.47398 520.75944 105.6405 -515.97389 0 667300 -515.97406 -515.97406 -0.2999004 -0.032663512 -0.188851 -0.67818668 -515.97406 0 667400 -515.97406 -515.97406 0.024743289 -0.27605782 0.10305487 0.24723282 -515.97406 0 667500 -515.97406 -515.97406 0.0022736418 0.041382595 -0.013491786 -0.021069884 -515.97406 0 667600 -515.97406 -515.97406 0.021136374 0.0080364854 0.0234322 0.031940436 -515.97406 0 667602 -515.97406 -515.97406 0.00018113287 0.00062600986 -0.00051777302 0.00043516177 -515.97406 0 Loop time of 0.603908 on 1 procs for 354 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.973891527 -515.974057495 -515.974057495 Force two-norm initial, final = 0.621098 1.41169e-05 Force max component initial, final = 0.456739 3.06914e-06 Final line search alpha, max atom move = 1 3.06914e-06 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53402 | 0.53402 | 0.53402 | 0.0 | 88.43 Neigh | 0.011323 | 0.011323 | 0.011323 | 0.0 | 1.88 Comm | 0.014177 | 0.014177 | 0.014177 | 0.0 | 2.35 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.07 Other | | 0.04387 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27900 ave 27900 max 27900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27900 Ave neighs/atom = 240.517 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 : 667602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667602 -515.9223 -515.9223 51.310628 -591.46477 514.51168 230.88497 -515.9223 0 667700 -515.92261 -515.92261 0.96370397 0.79753322 0.75122222 1.3423565 -515.92261 0 667800 -515.92261 -515.92261 0.053796096 -0.11700448 0.069327826 0.20906494 -515.92261 0 667900 -515.92261 -515.92261 0.1564995 0.41300354 -0.1125011 0.16899606 -515.92261 0 668000 -515.92261 -515.92261 8.9865251e-05 0.014839537 -0.012349173 -0.0022207676 -515.92261 0 668100 -515.92261 -515.92261 3.2215079e-05 1.8546191e-05 1.9875603e-05 5.8223444e-05 -515.92261 0 668200 -515.92261 -515.92261 -2.1388916e-07 -2.3645041e-07 -2.0385181e-07 -2.0136526e-07 -515.92261 0 668290 -515.92261 -515.92261 -2.9125164e-08 -4.5803675e-08 2.204855e-08 -6.3620367e-08 -515.92261 0 Loop time of 1.19181 on 1 procs for 688 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.922297095 -515.922610543 -515.922610543 Force two-norm initial, final = 0.648797 6.87356e-11 Force max component initial, final = 0.467 5.023e-11 Final line search alpha, max atom move = 1 5.023e-11 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0498 | 1.0498 | 1.0498 | 0.0 | 88.09 Neigh | 0.026679 | 0.026679 | 0.026679 | 0.0 | 2.24 Comm | 0.028267 | 0.028267 | 0.028267 | 0.0 | 2.37 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.06 Other | | 0.08616 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27868 ave 27868 max 27868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27868 Ave neighs/atom = 240.241 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 : 668290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668290 -515.85365 -515.85365 87.408862 -548.13961 483.71202 326.65417 -515.85365 0 668300 -515.85406 -515.85406 -18.283742 20.461501 -39.699312 -35.613415 -515.85406 0 668400 -515.85412 -515.85412 -2.6350788 0.39413534 -3.56241 -4.7369617 -515.85412 0 668500 -515.85412 -515.85412 0.65498218 0.52823104 1.0008937 0.43582175 -515.85412 0 668600 -515.85412 -515.85412 0.13396651 0.1107828 0.15598265 0.13513406 -515.85412 0 668632 -515.85412 -515.85412 0.12623837 0.073370411 0.12884424 0.17650046 -515.85412 0 Loop time of 0.618194 on 1 procs for 342 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.85365166 -515.854123775 -515.854123775 Force two-norm initial, final = 0.638859 0.000228402 Force max component initial, final = 0.432806 0.000139355 Final line search alpha, max atom move = 1 0.000139355 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53966 | 0.53966 | 0.53966 | 0.0 | 87.30 Neigh | 0.018132 | 0.018132 | 0.018132 | 0.0 | 2.93 Comm | 0.014893 | 0.014893 | 0.014893 | 0.0 | 2.41 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.06 Other | | 0.04501 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27876 ave 27876 max 27876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27876 Ave neighs/atom = 240.31 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 : 668632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668632 -515.7778 -515.7778 125.28666 -452.40252 431.28262 396.97988 -515.7778 0 668700 -515.77838 -515.77838 -0.52457179 -1.8588813 -3.9184537 4.2036196 -515.77838 0 668800 -515.77838 -515.77838 1.0597077 0.79286593 1.4031111 0.98314591 -515.77838 0 668900 -515.77838 -515.77838 0.00071797615 0.015170177 -0.0056857025 -0.0073305456 -515.77838 0 669000 -515.77838 -515.77838 1.5383585e-06 -1.8637793e-05 -2.1919269e-05 4.5172137e-05 -515.77838 0 669073 -515.77838 -515.77838 2.951814e-08 7.9555055e-08 4.0852896e-08 -3.185353e-08 -515.77838 0 Loop time of 0.803658 on 1 procs for 441 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 = -515.777796499 -515.77838377 -515.77838377 Force two-norm initial, final = 0.594025 8.64869e-11 Force max component initial, final = 0.357233 6.28384e-11 Final line search alpha, max atom move = 1 6.28384e-11 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69545 | 0.69545 | 0.69545 | 0.0 | 86.54 Neigh | 0.029309 | 0.029309 | 0.029309 | 0.0 | 3.65 Comm | 0.019809 | 0.019809 | 0.019809 | 0.0 | 2.46 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 0.07 Other | | 0.05848 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27901 ave 27901 max 27901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27901 Ave neighs/atom = 240.526 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 : 669073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669073 -515.70379 -515.70379 159.14586 -320.27865 360.73212 436.98411 -515.70379 0 669100 -515.70436 -515.70436 0.54517748 -7.9566207 16.681926 -7.0897724 -515.70436 0 669200 -515.70441 -515.70441 0.48957583 -4.9880466 -1.559273 8.016047 -515.70441 0 669300 -515.70441 -515.70441 0.50710778 0.25141234 0.92328043 0.34663056 -515.70441 0 669400 -515.70441 -515.70441 -0.041217318 0.047812854 -0.19051536 0.019050555 -515.70441 0 669500 -515.70441 -515.70441 0.027705184 0.037358569 0.0088566602 0.036900322 -515.70441 0 669600 -515.70441 -515.70441 0.00034638986 0.00051319861 0.0023440455 -0.0018180746 -515.70441 0 669700 -515.70441 -515.70441 8.539338e-05 0.0001011854 8.8905453e-05 6.6089288e-05 -515.70441 0 669800 -515.70441 -515.70441 -8.455617e-07 1.3551008e-06 -3.0834461e-06 -8.0833978e-07 -515.70441 0 669890 -515.70441 -515.70441 -7.3770562e-08 -3.2978506e-08 -1.0565779e-07 -8.2675392e-08 -515.70441 0 Loop time of 1.3924 on 1 procs for 817 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.703789353 -515.704411644 -515.704411644 Force two-norm initial, final = 0.524995 1.10751e-10 Force max component initial, final = 0.345086 8.34376e-11 Final line search alpha, max atom move = 1 8.34376e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2317 | 1.2317 | 1.2317 | 0.0 | 88.46 Neigh | 0.024894 | 0.024894 | 0.024894 | 0.0 | 1.79 Comm | 0.033124 | 0.033124 | 0.033124 | 0.0 | 2.38 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.02 Modify | 0.00095749 | 0.00095749 | 0.00095749 | 0.0 | 0.07 Other | | 0.1014 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27933 ave 27933 max 27933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27933 Ave neighs/atom = 240.802 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 669890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669890 -515.63909 -515.63909 176.8437 -184.27825 276.56367 438.24569 -515.63909 0 669900 -515.6395 -515.6395 25.214091 166.13659 19.778244 -110.27256 -515.6395 0 670000 -515.63964 -515.63964 -0.76748419 -0.62640258 -1.7961587 0.1201087 -515.63964 0 670100 -515.63965 -515.63965 0.32195164 0.2033936 1.3027705 -0.54030916 -515.63965 0 670200 -515.63965 -515.63965 0.26853046 0.30303735 0.17832917 0.32422484 -515.63965 0 670300 -515.63965 -515.63965 -0.0041015457 -0.011225706 -0.0071600748 0.0060811432 -515.63965 0 670400 -515.63965 -515.63965 -0.0026257806 -0.0022593424 -0.0022970746 -0.0033209249 -515.63965 0 670500 -515.63965 -515.63965 -0.0015894363 0.0014499515 -0.0027001112 -0.0035181491 -515.63965 0 670600 -515.63965 -515.63965 -8.2044248e-06 -0.00043923525 0.00048303174 -6.8409765e-05 -515.63965 0 670670 -515.63965 -515.63965 1.4915763e-07 2.4413808e-07 1.6489875e-07 3.8436041e-08 -515.63965 0 Loop time of 1.34106 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 = -515.63909041 -515.63964549 -515.63964549 Force two-norm initial, final = 0.44517 2.47366e-10 Force max component initial, final = 0.34612 1.92857e-10 Final line search alpha, max atom move = 1 1.92857e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1882 | 1.1882 | 1.1882 | 0.0 | 88.60 Neigh | 0.021088 | 0.021088 | 0.021088 | 0.0 | 1.57 Comm | 0.03202 | 0.03202 | 0.03202 | 0.0 | 2.39 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00091529 | 0.00091529 | 0.00091529 | 0.0 | 0.07 Other | | 0.09866 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27931 ave 27931 max 27931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27931 Ave neighs/atom = 240.784 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 : 670670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670670 -515.5892 -515.5892 165.87312 -82.467876 182.13445 397.9528 -515.5892 0 670700 -515.58955 -515.58955 72.32554 68.586318 98.36489 50.025412 -515.58955 0 670800 -515.5896 -515.5896 3.6545976 2.8420557 4.3562586 3.7654786 -515.5896 0 670900 -515.5896 -515.5896 -0.63265985 -0.28773466 -1.1707771 -0.43946774 -515.5896 0 671000 -515.5896 -515.5896 0.014029718 -0.047741735 -0.0023919892 0.092222878 -515.5896 0 671100 -515.5896 -515.5896 -2.1154255e-07 -1.7361152e-06 1.7220706e-06 -6.2058308e-07 -515.5896 0 671200 -515.5896 -515.5896 1.6390469e-07 1.9281469e-07 1.0976907e-07 1.8913031e-07 -515.5896 0 Loop time of 0.924141 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 = -515.58920269 -515.589600207 -515.589600207 Force two-norm initial, final = 0.360114 2.32317e-10 Force max component initial, final = 0.314336 1.52325e-10 Final line search alpha, max atom move = 1 1.52325e-10 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80372 | 0.80372 | 0.80372 | 0.0 | 86.97 Neigh | 0.030895 | 0.030895 | 0.030895 | 0.0 | 3.34 Comm | 0.022453 | 0.022453 | 0.022453 | 0.0 | 2.43 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.07 Other | | 0.06631 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27925 ave 27925 max 27925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27925 Ave neighs/atom = 240.733 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 : 671200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671200 -515.55768 -515.55768 124.53887 -28.260212 81.068035 320.8088 -515.55768 0 671300 -515.55788 -515.55788 3.6277409 6.6080459 3.332488 0.94268899 -515.55788 0 671400 -515.55788 -515.55788 -1.0205651 -1.3302739 -1.3426373 -0.38878403 -515.55788 0 671500 -515.55788 -515.55788 0.39287543 0.063658413 0.16739947 0.94756839 -515.55788 0 671600 -515.55788 -515.55788 -0.05417532 -0.46321307 0.15568573 0.14500138 -515.55788 0 671700 -515.55788 -515.55788 -0.042728123 -0.029314024 -0.10035734 0.0014869941 -515.55788 0 671749 -515.55788 -515.55788 0.0054702722 0.0067803412 0.00052959417 0.0091008811 -515.55788 0 Loop time of 0.9353 on 1 procs for 549 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.557675388 -515.5578832 -515.5578832 Force two-norm initial, final = 0.266806 9.05233e-06 Force max component initial, final = 0.253431 7.18928e-06 Final line search alpha, max atom move = 1 7.18928e-06 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82375 | 0.82375 | 0.82375 | 0.0 | 88.07 Neigh | 0.020153 | 0.020153 | 0.020153 | 0.0 | 2.15 Comm | 0.022568 | 0.022568 | 0.022568 | 0.0 | 2.41 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.07 Other | | 0.06807 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27915 ave 27915 max 27915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27915 Ave neighs/atom = 240.647 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 : 671749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671749 -515.54615 -515.54615 63.432795 -4.6295683 -21.724221 216.65217 -515.54615 0 671800 -515.54622 -515.54622 -3.1840567 -3.5324487 -4.7901576 -1.2295637 -515.54622 0 671900 -515.54622 -515.54622 0.22351442 0.16159223 0.23177356 0.27717746 -515.54622 0 672000 -515.54622 -515.54622 0.079953225 0.069774691 0.103928 0.066156985 -515.54622 0 672100 -515.54622 -515.54622 0.03985848 0.022076028 0.073752442 0.023746971 -515.54622 0 672168 -515.54622 -515.54622 0.00113445 0.00089154901 0.00076310696 0.0017486939 -515.54622 0 Loop time of 0.713688 on 1 procs for 419 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.546154787 -515.546223392 -515.546223392 Force two-norm initial, final = 0.1734 1.95209e-06 Force max component initial, final = 0.171165 1.3815e-06 Final line search alpha, max atom move = 1 1.3815e-06 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6316 | 0.6316 | 0.6316 | 0.0 | 88.50 Neigh | 0.011893 | 0.011893 | 0.011893 | 0.0 | 1.67 Comm | 0.017192 | 0.017192 | 0.017192 | 0.0 | 2.41 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.01 Modify | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.07 Other | | 0.05242 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27913 ave 27913 max 27913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27913 Ave neighs/atom = 240.629 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 672168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672168 -515.55449 -515.55449 -2.651379 15.513773 -121.81584 98.347928 -515.55449 0 672200 -515.55453 -515.55453 0.90603963 0.38140568 0.45584964 1.8808636 -515.55453 0 672300 -515.55453 -515.55453 0.074618681 0.0819661 0.017095244 0.1247947 -515.55453 0 672400 -515.55453 -515.55453 -0.053520519 -0.036346564 -0.026137407 -0.098077587 -515.55453 0 672500 -515.55453 -515.55453 -0.037544609 -0.01470389 -0.042417551 -0.055512387 -515.55453 0 672600 -515.55453 -515.55453 -3.9430223e-05 -4.2547339e-05 5.1808174e-06 -8.0924147e-05 -515.55453 0 672700 -515.55453 -515.55453 3.4608398e-05 3.5580124e-05 3.8455316e-05 2.9789752e-05 -515.55453 0 672800 -515.55453 -515.55453 -1.4714668e-09 1.0648033e-08 5.2694991e-09 -2.0331933e-08 -515.55453 0 672828 -515.55453 -515.55453 2.3293376e-09 1.5580372e-09 6.189501e-09 -7.595253e-10 -515.55453 0 Loop time of 1.14074 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 = -515.554491463 -515.554528726 -515.554528726 Force two-norm initial, final = 0.128412 6.29192e-12 Force max component initial, final = 0.0962446 4.89047e-12 Final line search alpha, max atom move = 1 4.89047e-12 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0194 | 1.0194 | 1.0194 | 0.0 | 89.36 Neigh | 0.0079753 | 0.0079753 | 0.0079753 | 0.0 | 0.70 Comm | 0.026665 | 0.026665 | 0.026665 | 0.0 | 2.34 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.07 Other | | 0.0858 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5519 ave 5519 max 5519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27951 ave 27951 max 27951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27951 Ave neighs/atom = 240.957 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 : 672828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672828 -515.58097 -515.58097 -57.204775 62.573573 -215.50526 -18.682639 -515.58097 0 672900 -515.58108 -515.58108 -2.8565521 -0.80851292 -4.7691171 -2.9920263 -515.58108 0 673000 -515.58108 -515.58108 -0.0072540091 -0.10145422 0.11793533 -0.038243138 -515.58108 0 673100 -515.58108 -515.58108 -0.001488643 -0.00054850001 -0.0033652268 -0.00055220229 -515.58108 0 673200 -515.58108 -515.58108 -4.8617688e-07 6.7862336e-06 -1.4967769e-05 6.723005e-06 -515.58108 0 673250 -515.58108 -515.58108 3.4265051e-08 3.9526653e-08 2.8506167e-08 3.4762332e-08 -515.58108 0 Loop time of 0.735917 on 1 procs for 422 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.580965597 -515.581079689 -515.581079689 Force two-norm initial, final = 0.187665 7.61804e-11 Force max component initial, final = 0.170267 3.12269e-11 Final line search alpha, max atom move = 1 3.12269e-11 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65315 | 0.65315 | 0.65315 | 0.0 | 88.75 Neigh | 0.0090327 | 0.0090327 | 0.0090327 | 0.0 | 1.23 Comm | 0.017548 | 0.017548 | 0.017548 | 0.0 | 2.38 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.07 Other | | 0.05554 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27967 ave 27967 max 27967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27967 Ave neighs/atom = 241.095 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 : 673250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673250 -515.62246 -515.62246 -89.125752 152.67372 -300.30634 -119.74463 -515.62246 0 673300 -515.62271 -515.62271 -4.213965 -1.5599556 -3.9354856 -7.1464537 -515.62271 0 673400 -515.62271 -515.62271 -0.003495384 -0.30464431 -0.057287992 0.35144616 -515.62271 0 673500 -515.62271 -515.62271 0.1771375 0.26361533 -0.022241894 0.29003906 -515.62271 0 673600 -515.62271 -515.62271 -0.06070867 -0.14502081 0.19935431 -0.23645951 -515.62271 0 673700 -515.62271 -515.62271 -0.050289334 -0.058402832 -0.021851515 -0.070613656 -515.62271 0 673741 -515.62271 -515.62271 -0.0035525213 -0.0053537094 -0.0051821676 -0.00012168684 -515.62271 0 Loop time of 0.850274 on 1 procs for 491 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.622464156 -515.62271026 -515.62271026 Force two-norm initial, final = 0.293852 1.00302e-05 Force max component initial, final = 0.237257 4.22907e-06 Final line search alpha, max atom move = 1 4.22907e-06 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75468 | 0.75468 | 0.75468 | 0.0 | 88.76 Neigh | 0.011254 | 0.011254 | 0.011254 | 0.0 | 1.32 Comm | 0.020274 | 0.020274 | 0.020274 | 0.0 | 2.38 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.07 Other | | 0.06336 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28008 ave 28008 max 28008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28008 Ave neighs/atom = 241.448 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 : 673741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673741 -515.67433 -515.67433 -99.220213 269.9622 -374.76389 -192.85895 -515.67433 0 673800 -515.67469 -515.67469 -0.78111745 -5.593423 7.5700073 -4.3199366 -515.67469 0 673900 -515.6747 -515.6747 -0.20827747 -0.32279809 -0.37689223 0.074857921 -515.6747 0 674000 -515.6747 -515.6747 -0.101115 -0.13562011 0.035961615 -0.20368649 -515.6747 0 674100 -515.6747 -515.6747 -0.0057049036 0.027196559 -0.033401005 -0.010910265 -515.6747 0 674171 -515.6747 -515.6747 -0.0005953551 0.0009342385 0.0013844288 -0.0041047325 -515.6747 0 Loop time of 0.758485 on 1 procs for 430 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.674332197 -515.674696704 -515.674696704 Force two-norm initial, final = 0.406042 3.51772e-06 Force max component initial, final = 0.296061 3.24269e-06 Final line search alpha, max atom move = 1 3.24269e-06 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66583 | 0.66583 | 0.66583 | 0.0 | 87.78 Neigh | 0.017089 | 0.017089 | 0.017089 | 0.0 | 2.25 Comm | 0.018299 | 0.018299 | 0.018299 | 0.0 | 2.41 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.07 Other | | 0.05663 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28018 ave 28018 max 28018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28018 Ave neighs/atom = 241.534 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 : 674171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674171 -515.73011 -515.73011 -93.73462 384.63765 -436.32868 -229.51283 -515.73011 0 674200 -515.73049 -515.73049 -23.278712 -2.3344399 -43.738725 -23.762971 -515.73049 0 674300 -515.73053 -515.73053 5.9284326 5.5531816 2.9239341 9.3081821 -515.73053 0 674400 -515.73053 -515.73053 -0.60271266 -0.84079639 0.11745327 -1.0847949 -515.73053 0 674500 -515.73053 -515.73053 -0.93591501 -1.16898 -1.1567035 -0.48206151 -515.73053 0 674600 -515.73053 -515.73053 0.0030557879 0.0064916487 0.017528195 -0.014852481 -515.73053 0 674651 -515.73053 -515.73053 0.0053060683 0.0050968354 0.0078916808 0.0029296887 -515.73053 0 Loop time of 0.824348 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 = -515.730112343 -515.730526156 -515.730526156 Force two-norm initial, final = 0.502519 7.78533e-06 Force max component initial, final = 0.344669 6.2345e-06 Final line search alpha, max atom move = 1 6.2345e-06 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71299 | 0.71299 | 0.71299 | 0.0 | 86.49 Neigh | 0.030232 | 0.030232 | 0.030232 | 0.0 | 3.67 Comm | 0.020618 | 0.020618 | 0.020618 | 0.0 | 2.50 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00056362 | 0.00056362 | 0.00056362 | 0.0 | 0.07 Other | | 0.05983 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28014 ave 28014 max 28014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28014 Ave neighs/atom = 241.5 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 : 674651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674651 -515.78168 -515.78168 -74.871941 478.80822 -481.14913 -222.27491 -515.78168 0 674700 -515.78203 -515.78203 -5.6525348 -17.517706 -1.2865868 1.8466882 -515.78203 0 674800 -515.78205 -515.78205 -0.18027931 -0.43925257 0.036836573 -0.13842195 -515.78205 0 674900 -515.78205 -515.78205 0.00045199941 0.00048192709 -0.00045658767 0.0013306588 -515.78205 0 675000 -515.78205 -515.78205 0.00050658698 0.00020575753 0.00065557932 0.00065842408 -515.78205 0 675100 -515.78205 -515.78205 -1.0503223e-09 9.771527e-10 1.4332083e-08 -1.8460202e-08 -515.78205 0 675200 -515.78205 -515.78205 -7.1319298e-08 -6.6758027e-08 -7.7788255e-08 -6.9411611e-08 -515.78205 0 675220 -515.78205 -515.78205 -8.7886882e-09 -1.1230199e-08 -2.6681526e-09 -1.2467713e-08 -515.78205 0 Loop time of 0.954223 on 1 procs for 569 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.781680651 -515.7820486 -515.7820486 Force two-norm initial, final = 0.56986 1.59642e-11 Force max component initial, final = 0.380043 9.84808e-12 Final line search alpha, max atom move = 1 9.84808e-12 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83507 | 0.83507 | 0.83507 | 0.0 | 87.51 Neigh | 0.025812 | 0.025812 | 0.025812 | 0.0 | 2.71 Comm | 0.02315 | 0.02315 | 0.02315 | 0.0 | 2.43 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.07 Other | | 0.06934 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28030 ave 28030 max 28030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28030 Ave neighs/atom = 241.638 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 : 675220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675220 -515.81986 -515.81986 -45.08695 538.26914 -505.34811 -168.18188 -515.81986 0 675300 -515.82011 -515.82011 2.2078552 -6.2861541 5.9060098 7.0037098 -515.82011 0 675400 -515.82011 -515.82011 0.28162643 0.11498033 0.47849486 0.25140409 -515.82011 0 675500 -515.82011 -515.82011 0.032927172 0.044065306 0.0034424919 0.051273718 -515.82011 0 675600 -515.82011 -515.82011 0.0088003054 0.019743508 -0.0045519662 0.011209374 -515.82011 0 675627 -515.82011 -515.82011 2.1787247e-05 -0.0023119873 0.0048672675 -0.0024899185 -515.82011 0 Loop time of 0.685065 on 1 procs for 407 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.819858682 -515.820108652 -515.820108652 Force two-norm initial, final = 0.600687 7.46264e-06 Force max component initial, final = 0.425132 3.845e-06 Final line search alpha, max atom move = 1 3.845e-06 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60292 | 0.60292 | 0.60292 | 0.0 | 88.01 Neigh | 0.014715 | 0.014715 | 0.014715 | 0.0 | 2.15 Comm | 0.01644 | 0.01644 | 0.01644 | 0.0 | 2.40 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.07 Other | | 0.05034 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28018 ave 28018 max 28018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28018 Ave neighs/atom = 241.534 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 : 675627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675627 -515.83533 -515.83533 -7.9676401 551.56654 -505.91263 -69.556824 -515.83533 0 675700 -515.83546 -515.83546 0.30488756 -2.4975268 5.1339644 -1.7217749 -515.83546 0 675800 -515.83546 -515.83546 -0.37684165 -0.047468706 -2.0748971 0.9918409 -515.83546 0 675900 -515.83546 -515.83546 0.35386484 0.10873846 -0.78635105 1.7392071 -515.83546 0 676000 -515.83546 -515.83546 -0.19594714 -0.23248086 -0.21873374 -0.13662683 -515.83546 0 676021 -515.83546 -515.83546 0.096672391 0.1836576 0.037353545 0.069006032 -515.83546 0 Loop time of 0.632935 on 1 procs for 394 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.835327805 -515.835462408 -515.835462408 Force two-norm initial, final = 0.594062 0.000158103 Force max component initial, final = 0.435616 0.000145007 Final line search alpha, max atom move = 1 0.000145007 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5589 | 0.5589 | 0.5589 | 0.0 | 88.30 Neigh | 0.012252 | 0.012252 | 0.012252 | 0.0 | 1.94 Comm | 0.015203 | 0.015203 | 0.015203 | 0.0 | 2.40 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.07 Other | | 0.04606 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28044 ave 28044 max 28044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28044 Ave neighs/atom = 241.759 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 : 676021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676021 -515.81973 -515.81973 32.945343 513.50219 -481.45826 66.792099 -515.81973 0 676100 -515.81986 -515.81986 2.0084995 0.89941047 1.2915694 3.8345186 -515.81986 0 676200 -515.81986 -515.81986 0.12850599 0.098663009 0.22346544 0.063389524 -515.81986 0 676300 -515.81986 -515.81986 0.17580236 0.44372641 -0.01367714 0.097357798 -515.81986 0 676334 -515.81986 -515.81986 0.051355793 0.075259283 0.045846685 0.032961411 -515.81986 0 Loop time of 0.533233 on 1 procs for 313 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.819725717 -515.819858264 -515.819858264 Force two-norm initial, final = 0.559266 0.000147063 Force max component initial, final = 0.405548 5.94244e-05 Final line search alpha, max atom move = 1 5.94244e-05 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47028 | 0.47028 | 0.47028 | 0.0 | 88.19 Neigh | 0.010025 | 0.010025 | 0.010025 | 0.0 | 1.88 Comm | 0.012853 | 0.012853 | 0.012853 | 0.0 | 2.41 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.07 Other | | 0.03962 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28017 ave 28017 max 28017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28017 Ave neighs/atom = 241.526 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 : 676334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676334 -515.76677 -515.76677 74.719638 426.35808 -432.801 230.60183 -515.76677 0 676400 -515.76712 -515.76712 -7.3705187 -10.928732 -26.796405 15.613582 -515.76712 0 676500 -515.76713 -515.76713 0.65821596 0.91105984 0.95835739 0.10523063 -515.76713 0 676600 -515.76713 -515.76713 0.38977811 0.56575257 0.14318699 0.46039477 -515.76713 0 676700 -515.76713 -515.76713 0.07106327 -0.4425997 1.1942118 -0.53842231 -515.76713 0 676800 -515.76713 -515.76713 0.03494041 0.042993731 0.025276105 0.036551394 -515.76713 0 676900 -515.76713 -515.76713 0.0002463904 0.00035062638 0.00034072239 4.7822419e-05 -515.76713 0 677000 -515.76713 -515.76713 2.4993116e-05 1.7728226e-05 0.00012080955 -6.3558424e-05 -515.76713 0 677100 -515.76713 -515.76713 -1.2639884e-07 -1.2510335e-07 -1.3697883e-07 -1.1711433e-07 -515.76713 0 677118 -515.76713 -515.76713 -2.5510527e-08 5.4001006e-08 -9.3039054e-09 -1.2122868e-07 -515.76713 0 Loop time of 1.31942 on 1 procs for 784 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.766765662 -515.767129479 -515.767129479 Force two-norm initial, final = 0.519892 1.063e-10 Force max component initial, final = 0.341821 9.57421e-11 Final line search alpha, max atom move = 1 9.57421e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1566 | 1.1566 | 1.1566 | 0.0 | 87.66 Neigh | 0.031618 | 0.031618 | 0.031618 | 0.0 | 2.40 Comm | 0.032437 | 0.032437 | 0.032437 | 0.0 | 2.46 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.02 Modify | 0.00093913 | 0.00093913 | 0.00093913 | 0.0 | 0.07 Other | | 0.09754 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28017 ave 28017 max 28017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28017 Ave neighs/atom = 241.526 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 : 677118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677118 -515.6732 -515.6732 116.35735 301.68268 -363.04267 410.43206 -515.6732 0 677200 -515.67411 -515.67411 48.911035 82.404745 21.577552 42.750809 -515.67411 0 677300 -515.67413 -515.67413 -0.82653362 0.24826188 -2.212342 -0.51552068 -515.67413 0 677400 -515.67413 -515.67413 -0.99602652 -1.7388461 -1.7239586 0.47472519 -515.67413 0 677500 -515.67413 -515.67413 -0.18494491 -0.8413839 -0.24722148 0.53377066 -515.67413 0 677600 -515.67413 -515.67413 0.010907841 -0.010627348 0.01056734 0.032783531 -515.67413 0 677700 -515.67413 -515.67413 -0.00073031624 -0.0090840801 0.010015136 -0.0031220046 -515.67413 0 677800 -515.67413 -515.67413 1.9849879e-07 4.1905525e-05 5.9330402e-05 -0.00010064043 -515.67413 0 677900 -515.67413 -515.67413 -7.223557e-08 -6.98209e-07 2.8365761e-07 1.9784468e-07 -515.67413 0 677920 -515.67413 -515.67413 -7.2195568e-09 4.922744e-08 -4.4620853e-08 -2.6265258e-08 -515.67413 0 Loop time of 1.36167 on 1 procs for 802 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.673202033 -515.674129631 -515.674129631 Force two-norm initial, final = 0.513814 1.06215e-10 Force max component initial, final = 0.324176 3.88822e-11 Final line search alpha, max atom move = 1 3.88822e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.183 | 1.183 | 1.183 | 0.0 | 86.88 Neigh | 0.044597 | 0.044597 | 0.044597 | 0.0 | 3.28 Comm | 0.033741 | 0.033741 | 0.033741 | 0.0 | 2.48 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.00097418 | 0.00097418 | 0.00097418 | 0.0 | 0.07 Other | | 0.09915 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28014 ave 28014 max 28014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28014 Ave neighs/atom = 241.5 Neighbor list builds = 59 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 : 677920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677920 -515.53948 -515.53948 158.62083 157.84143 -277.26158 595.28264 -515.53948 0 678000 -515.54135 -515.54135 -2.0053519 -39.821132 19.533692 14.271384 -515.54135 0 678100 -515.54136 -515.54136 -0.10159011 0.067526481 -0.80931534 0.43701852 -515.54136 0 678190 -515.54136 -515.54136 -0.055385558 -0.062794136 -0.050421525 -0.052941012 -515.54136 0 Loop time of 0.496686 on 1 procs for 270 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.539484168 -515.541363053 -515.541363053 Force two-norm initial, final = 0.569982 9.78555e-05 Force max component initial, final = 0.47023 4.96107e-05 Final line search alpha, max atom move = 1 4.96107e-05 Iterations, force evaluations = 270 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40698 | 0.40698 | 0.40698 | 0.0 | 81.94 Neigh | 0.040764 | 0.040764 | 0.040764 | 0.0 | 8.21 Comm | 0.013263 | 0.013263 | 0.013263 | 0.0 | 2.67 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.01 Modify | 0.00032854 | 0.00032854 | 0.00032854 | 0.0 | 0.07 Other | | 0.03529 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28008 ave 28008 max 28008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28008 Ave neighs/atom = 241.448 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 678190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678190 -515.37 -515.37 204.02595 17.650529 -182.27164 776.69895 -515.37 0 678200 -515.37253 -515.37253 -23.866063 33.595647 -11.857779 -93.336055 -515.37253 0 678300 -515.3732 -515.3732 -0.9401088 -2.6563588 -5.3007463 5.1367788 -515.3732 0 678400 -515.37322 -515.37322 0.26906869 -1.4747108 1.2431112 1.0388057 -515.37322 0 678500 -515.37322 -515.37322 -0.022795866 -0.012633786 0.018908589 -0.0746624 -515.37322 0 678600 -515.37322 -515.37322 -0.00027848908 -0.0014620144 0.00086397165 -0.0002374245 -515.37322 0 678700 -515.37322 -515.37322 -6.1846614e-08 5.5751134e-08 4.6238998e-08 -2.8752997e-07 -515.37322 0 678749 -515.37322 -515.37322 -5.1948949e-09 1.0673048e-08 1.3194496e-08 -3.9452229e-08 -515.37322 0 Loop time of 0.981151 on 1 procs for 559 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.370002152 -515.373219386 -515.373219386 Force two-norm initial, final = 0.681128 3.72943e-11 Force max component initial, final = 0.613636 3.11662e-11 Final line search alpha, max atom move = 1 3.11662e-11 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83054 | 0.83054 | 0.83054 | 0.0 | 84.65 Neigh | 0.054365 | 0.054365 | 0.054365 | 0.0 | 5.54 Comm | 0.025132 | 0.025132 | 0.025132 | 0.0 | 2.56 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 0.07 Other | | 0.07031 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28000 ave 28000 max 28000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28000 Ave neighs/atom = 241.379 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 : 678749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678749 -515.17292 -515.17292 256.73966 -94.532447 -86.452061 951.20348 -515.17292 0 678800 -515.17764 -515.17764 50.536777 -16.301371 99.332118 68.579586 -515.17764 0 678900 -515.17782 -515.17782 -0.10513714 -0.27793017 0.036135677 -0.073616934 -515.17782 0 679000 -515.17782 -515.17782 0.56446024 0.15607755 1.0011591 0.5361441 -515.17782 0 679100 -515.17782 -515.17782 0.23067249 0.26648907 0.18033717 0.24519122 -515.17782 0 679200 -515.17782 -515.17782 -0.040399901 -0.01010147 -0.037453832 -0.073644401 -515.17782 0 679300 -515.17782 -515.17782 -0.00031837405 0.0015902008 -0.0015663083 -0.00097901468 -515.17782 0 679400 -515.17782 -515.17782 -1.1476073e-05 4.9012509e-05 -3.8329844e-05 -4.5110885e-05 -515.17782 0 679500 -515.17782 -515.17782 1.6918965e-08 7.1764889e-07 1.9259389e-06 -2.5928309e-06 -515.17782 0 679527 -515.17782 -515.17782 -1.2354364e-07 -1.0913092e-07 -9.9301623e-08 -1.6219838e-07 -515.17782 0 Loop time of 1.33895 on 1 procs for 778 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.17292106 -515.17781938 -515.17781938 Force two-norm initial, final = 0.818979 1.95941e-10 Force max component initial, final = 0.751679 1.28162e-10 Final line search alpha, max atom move = 1 1.28162e-10 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1578 | 1.1578 | 1.1578 | 0.0 | 86.47 Neigh | 0.049532 | 0.049532 | 0.049532 | 0.0 | 3.70 Comm | 0.03338 | 0.03338 | 0.03338 | 0.0 | 2.49 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.00086379 | 0.00086379 | 0.00086379 | 0.0 | 0.06 Other | | 0.09723 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27984 ave 27984 max 27984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27984 Ave neighs/atom = 241.241 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 : 679527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679527 -514.95968 -514.95968 318.81783 -158.41441 0.41759904 1114.4503 -514.95968 0 679600 -514.96642 -514.96642 2.3589347 8.4533261 9.4363448 -10.812867 -514.96642 0 679700 -514.9665 -514.9665 3.1960294 5.2933001 1.2602295 3.0345584 -514.9665 0 679800 -514.9665 -514.9665 -1.6647223 -0.16365765 -1.2989284 -3.531581 -514.9665 0 679900 -514.9665 -514.9665 -0.93045285 -0.47066265 0.73289155 -3.0535875 -514.9665 0 680000 -514.9665 -514.9665 -0.11448682 -0.40825918 0.047953349 0.016845367 -514.9665 0 680032 -514.9665 -514.9665 -0.055160228 -0.014897249 -0.086619962 -0.063963471 -514.9665 0 Loop time of 0.894089 on 1 procs for 505 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.959676158 -514.966499312 -514.966499312 Force two-norm initial, final = 0.956302 0.000121734 Force max component initial, final = 0.880964 6.84943e-05 Final line search alpha, max atom move = 1 6.84943e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75713 | 0.75713 | 0.75713 | 0.0 | 84.68 Neigh | 0.049933 | 0.049933 | 0.049933 | 0.0 | 5.58 Comm | 0.022659 | 0.022659 | 0.022659 | 0.0 | 2.53 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.01 Modify | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.06 Other | | 0.06367 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27968 ave 27968 max 27968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27968 Ave neighs/atom = 241.103 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 : 680032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680032 -514.74393 -514.74393 386.55258 -163.04657 71.587153 1251.1172 -514.74393 0 680100 -514.75246 -514.75246 -15.1886 20.72993 -72.392277 6.0965464 -514.75246 0 680200 -514.75268 -514.75268 -7.2118336 15.794884 -16.085226 -21.345159 -514.75268 0 680300 -514.75269 -514.75269 2.2246815 5.184935 0.67412477 0.81498476 -514.75269 0 680400 -514.75269 -514.75269 -0.24506461 -3.4486337 2.2493224 0.46411748 -514.75269 0 680457 -514.75269 -514.75269 -0.16880204 -0.090085881 -0.23053885 -0.18578137 -514.75269 0 Loop time of 0.779945 on 1 procs for 425 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.743931699 -514.752693282 -514.752693282 Force two-norm initial, final = 1.06847 0.000287128 Force max component initial, final = 0.989428 0.000182394 Final line search alpha, max atom move = 1 0.000182394 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63042 | 0.63042 | 0.63042 | 0.0 | 80.83 Neigh | 0.074614 | 0.074614 | 0.074614 | 0.0 | 9.57 Comm | 0.021347 | 0.021347 | 0.021347 | 0.0 | 2.74 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00049877 | 0.00049877 | 0.00049877 | 0.0 | 0.06 Other | | 0.05295 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27932 ave 27932 max 27932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27932 Ave neighs/atom = 240.793 Neighbor list builds = 113 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 : 680457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680457 -514.72439 -514.72439 68.290804 22.932139 -41.708859 223.64913 -514.72439 0 680500 -514.72458 -514.72458 2.4146401 -3.3633504 9.9301343 0.67713653 -514.72458 0 680600 -514.7246 -514.7246 -0.30322605 0.70945419 -1.9507904 0.33165806 -514.7246 0 680700 -514.7246 -514.7246 0.065827376 0.016409443 0.049716144 0.13135654 -514.7246 0 680800 -514.7246 -514.7246 0.021242879 0.030384251 0.039243276 -0.0058988886 -514.7246 0 680900 -514.7246 -514.7246 5.7832483e-06 3.0186995e-05 -1.4990566e-05 2.1533152e-06 -514.7246 0 681000 -514.7246 -514.7246 -1.325319e-06 -1.4658792e-06 -1.2872819e-06 -1.2227958e-06 -514.7246 0 681100 -514.7246 -514.7246 1.5026381e-08 1.9163431e-08 -1.3753253e-08 3.9668966e-08 -514.7246 0 681115 -514.7246 -514.7246 4.1927736e-09 2.3956437e-09 -4.3619493e-09 1.4544626e-08 -514.7246 0 Loop time of 1.1616 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 = -514.724393103 -514.724595692 -514.724595692 Force two-norm initial, final = 0.187639 1.62397e-11 Force max component initial, final = 0.176971 1.15089e-11 Final line search alpha, max atom move = 1 1.15089e-11 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0187 | 1.0187 | 1.0187 | 0.0 | 87.70 Neigh | 0.025963 | 0.025963 | 0.025963 | 0.0 | 2.24 Comm | 0.028318 | 0.028318 | 0.028318 | 0.0 | 2.44 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.07 Other | | 0.08758 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27920 ave 27920 max 27920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27920 Ave neighs/atom = 240.69 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 : 681115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681115 -514.51001 -514.51001 470.1549 -92.00006 134.56594 1367.8988 -514.51001 0 681200 -514.52077 -514.52077 -9.7597301 -33.973784 -3.4710917 8.165685 -514.52077 0 681300 -514.52093 -514.52093 0.99366417 1.2079994 0.035926727 1.7370664 -514.52093 0 681400 -514.52093 -514.52093 -0.3537649 0.086547821 -1.4862435 0.338401 -514.52093 0 681500 -514.52093 -514.52093 0.020622668 0.04443419 0.20059804 -0.18316422 -514.52093 0 681600 -514.52093 -514.52093 0.0009554376 0.001951582 0.00042780228 0.00048692854 -514.52093 0 681700 -514.52093 -514.52093 3.6591742e-06 -3.6812853e-05 -6.9499614e-06 5.4740337e-05 -514.52093 0 681800 -514.52093 -514.52093 -6.9766226e-07 -2.4286695e-06 4.6542479e-06 -4.3185651e-06 -514.52093 0 681854 -514.52093 -514.52093 -5.9163006e-07 -9.9668233e-07 -3.1347773e-07 -4.6473012e-07 -514.52093 0 Loop time of 1.29888 on 1 procs for 739 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.510010162 -514.520928519 -514.520928519 Force two-norm initial, final = 1.16007 9.17513e-10 Force max component initial, final = 1.08251 7.8945e-10 Final line search alpha, max atom move = 1 7.8945e-10 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0978 | 1.0978 | 1.0978 | 0.0 | 84.52 Neigh | 0.075135 | 0.075135 | 0.075135 | 0.0 | 5.78 Comm | 0.033049 | 0.033049 | 0.033049 | 0.0 | 2.54 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 0.07 Other | | 0.09185 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27896 ave 27896 max 27896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27896 Ave neighs/atom = 240.483 Neighbor list builds = 107 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 681854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681854 -514.33004 -514.33004 510.83071 -3.3781826 166.39129 1369.479 -514.33004 0 681900 -514.34061 -514.34061 17.837355 0.10117514 25.266981 28.14391 -514.34061 0 682000 -514.34156 -514.34156 -8.1448075 12.922553 -29.025591 -8.3313851 -514.34156 0 682100 -514.34157 -514.34157 3.8294237 3.8664419 6.4859685 1.1358607 -514.34157 0 682200 -514.34158 -514.34158 -0.94414979 -3.2888815 1.8171604 -1.3607282 -514.34158 0 682300 -514.34158 -514.34158 -0.18127747 -0.34694427 0.51727817 -0.71416632 -514.34158 0 682400 -514.34158 -514.34158 -0.024709907 -0.17751147 0.02256725 0.080814502 -514.34158 0 682500 -514.34158 -514.34158 0.020571202 0.019153742 0.010673379 0.031886487 -514.34158 0 682583 -514.34158 -514.34158 -0.00015682908 0.0016126417 -0.0016411024 -0.00044202657 -514.34158 0 Loop time of 1.29716 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 = -514.330044551 -514.341576733 -514.341576733 Force two-norm initial, final = 1.15824 4.6377e-06 Force max component initial, final = 1.08457 1.30059e-06 Final line search alpha, max atom move = 1 1.30059e-06 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0995 | 1.0995 | 1.0995 | 0.0 | 84.77 Neigh | 0.070827 | 0.070827 | 0.070827 | 0.0 | 5.46 Comm | 0.033548 | 0.033548 | 0.033548 | 0.0 | 2.59 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00084639 | 0.00084639 | 0.00084639 | 0.0 | 0.07 Other | | 0.09223 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27845 ave 27845 max 27845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27845 Ave neighs/atom = 240.043 Neighbor list builds = 102 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682583 -514.1832 -514.1832 527.74405 107.6327 179.73069 1295.8687 -514.1832 0 682600 -514.19135 -514.19135 -869.70892 -1235.4993 -595.7107 -777.91675 -514.19135 0 682700 -514.19409 -514.19409 -72.574442 -61.955767 -61.057271 -94.710288 -514.19409 0 682800 -514.1942 -514.1942 -7.7863908 -19.304418 13.32336 -17.378114 -514.1942 0 682900 -514.19422 -514.19422 8.6531011 6.2589421 16.479784 3.2205767 -514.19422 0 683000 -514.19422 -514.19422 -0.55185838 -0.8878028 -0.14564399 -0.62212834 -514.19422 0 683100 -514.19422 -514.19422 -0.38755231 -0.35038889 -0.24479424 -0.56747381 -514.19422 0 683200 -514.19422 -514.19422 -0.16265063 -0.2732032 0.052454203 -0.2672029 -514.19422 0 683300 -514.19422 -514.19422 -0.060545914 0.18155538 -0.28986863 -0.073324484 -514.19422 0 683400 -514.19422 -514.19422 -0.0018384599 -0.0096992042 -0.0048944557 0.0090782802 -514.19422 0 683500 -514.19422 -514.19422 -0.00093885526 -0.0013702368 -0.00068354433 -0.00076278461 -514.19422 0 683514 -514.19422 -514.19422 -8.8282665e-05 -0.0003091712 0.00023014983 -0.00018582662 -514.19422 0 Loop time of 1.70205 on 1 procs for 931 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.183204733 -514.194219504 -514.194219504 Force two-norm initial, final = 1.09876 3.41942e-07 Force max component initial, final = 1.02717 2.45299e-07 Final line search alpha, max atom move = 1 2.45299e-07 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.412 | 1.412 | 1.412 | 0.0 | 82.96 Neigh | 0.12513 | 0.12513 | 0.12513 | 0.0 | 7.35 Comm | 0.044753 | 0.044753 | 0.044753 | 0.0 | 2.63 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.0010731 | 0.0010731 | 0.0010731 | 0.0 | 0.06 Other | | 0.1188 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27788 ave 27788 max 27788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27788 Ave neighs/atom = 239.552 Neighbor list builds = 179 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 : 683514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683514 -514.07274 -514.07274 515.16501 214.78509 176.88149 1153.8284 -514.07274 0 683600 -514.08201 -514.08201 -12.937886 4.5161812 -24.456745 -18.873094 -514.08201 0 683700 -514.08209 -514.08209 -0.75001869 1.5304834 -9.1226627 5.3421232 -514.08209 0 683800 -514.0821 -514.0821 0.19256637 0.4118306 0.37798816 -0.21211965 -514.0821 0 683900 -514.0821 -514.0821 0.058378741 0.028334838 0.069015015 0.07778637 -514.0821 0 684000 -514.0821 -514.0821 0.0001451721 0.0015822942 -0.0027894387 0.0016426609 -514.0821 0 684100 -514.0821 -514.0821 6.1500185e-05 -0.00019949676 0.00031806788 6.5929432e-05 -514.0821 0 684200 -514.0821 -514.0821 1.9448492e-05 2.8789627e-05 1.6204195e-05 1.3351654e-05 -514.0821 0 684300 -514.0821 -514.0821 6.9553259e-08 7.0264501e-08 7.6233601e-08 6.2161674e-08 -514.0821 0 684331 -514.0821 -514.0821 -1.0618373e-07 -9.6918223e-08 -1.0649236e-07 -1.1514063e-07 -514.0821 0 Loop time of 1.41605 on 1 procs for 817 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.072743531 -514.08209661 -514.08209661 Force two-norm initial, final = 0.989833 1.49952e-10 Force max component initial, final = 0.915457 9.13694e-11 Final line search alpha, max atom move = 1 9.13694e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2256 | 1.2256 | 1.2256 | 0.0 | 86.55 Neigh | 0.051715 | 0.051715 | 0.051715 | 0.0 | 3.65 Comm | 0.034833 | 0.034833 | 0.034833 | 0.0 | 2.46 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.02 Modify | 0.00096345 | 0.00096345 | 0.00096345 | 0.0 | 0.07 Other | | 0.1027 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27745 ave 27745 max 27745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27745 Ave neighs/atom = 239.181 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 : 684331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684331 -513.9972 -513.9972 463.92371 284.24 156.3653 951.16584 -513.9972 0 684400 -514.00381 -514.00381 31.791331 12.887707 41.260453 41.225833 -514.00381 0 684500 -514.00396 -514.00396 -1.4948803 14.734992 -28.611591 9.3919575 -514.00396 0 684600 -514.00398 -514.00398 0.76444494 0.88535268 0.68205121 0.72593095 -514.00398 0 684700 -514.00398 -514.00398 -0.011825176 0.085344201 0.013266321 -0.13408605 -514.00398 0 684800 -514.00398 -514.00398 0.0078504977 -0.00024572681 0.010020868 0.013776352 -514.00398 0 684900 -514.00398 -514.00398 0.00029265099 -4.9899269e-05 -7.9097966e-05 0.0010069502 -514.00398 0 685000 -514.00398 -514.00398 8.1507219e-06 2.1716751e-05 -3.5682128e-05 3.8417543e-05 -514.00398 0 685039 -514.00398 -514.00398 4.082514e-07 -3.6160745e-06 -4.4134054e-06 9.2542341e-06 -514.00398 0 Loop time of 1.27136 on 1 procs for 708 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.997199531 -514.003979163 -514.003979163 Force two-norm initial, final = 0.834594 9.12981e-09 Force max component initial, final = 0.755393 7.35075e-09 Final line search alpha, max atom move = 1 7.35075e-09 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0808 | 1.0808 | 1.0808 | 0.0 | 85.01 Neigh | 0.066397 | 0.066397 | 0.066397 | 0.0 | 5.22 Comm | 0.032003 | 0.032003 | 0.032003 | 0.0 | 2.52 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 0.07 Other | | 0.09111 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27719 ave 27719 max 27719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27719 Ave neighs/atom = 238.957 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 : 685039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685039 -513.95136 -513.95136 365.86264 280.68948 117.77816 699.12027 -513.95136 0 685100 -513.95496 -513.95496 81.508864 99.599297 155.30207 -10.374779 -513.95496 0 685200 -513.95521 -513.95521 -0.84082278 -0.60334554 -1.2508424 -0.66828039 -513.95521 0 685300 -513.95522 -513.95522 1.3497551 2.4923647 0.60368518 0.95321535 -513.95522 0 685400 -513.95522 -513.95522 -2.4473429 5.6275432 -6.5915333 -6.3780387 -513.95522 0 685500 -513.95522 -513.95522 -0.16746034 -0.015413552 -1.0222717 0.53530428 -513.95522 0 685600 -513.95522 -513.95522 0.32181193 -0.19034527 0.23345697 0.92232409 -513.95522 0 685700 -513.95522 -513.95522 0.0084502883 -0.16051207 -0.064282791 0.25014573 -513.95522 0 685800 -513.95522 -513.95522 0.0043054884 0.0030466918 0.0053554472 0.0045143263 -513.95522 0 685900 -513.95522 -513.95522 0.00016382295 0.00016947252 4.4477723e-05 0.00027751862 -513.95522 0 686000 -513.95522 -513.95522 1.9208078e-07 2.8199466e-07 6.3901965e-07 -3.4477196e-07 -513.95522 0 686100 -513.95522 -513.95522 2.7615162e-08 1.1675914e-07 -3.9259287e-08 5.3456301e-09 -513.95522 0 686128 -513.95522 -513.95522 6.1398079e-08 4.3898471e-08 8.8016125e-08 5.2279641e-08 -513.95522 0 Loop time of 1.91073 on 1 procs for 1089 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.951357287 -513.955218965 -513.955218965 Force two-norm initial, final = 0.630757 9.01924e-11 Force max component initial, final = 0.555716 7.00091e-11 Final line search alpha, max atom move = 1 7.00091e-11 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6595 | 1.6595 | 1.6595 | 0.0 | 86.85 Neigh | 0.06269 | 0.06269 | 0.06269 | 0.0 | 3.28 Comm | 0.04697 | 0.04697 | 0.04697 | 0.0 | 2.46 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.01 Modify | 0.0012758 | 0.0012758 | 0.0012758 | 0.0 | 0.07 Other | | 0.14 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27691 ave 27691 max 27691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27691 Ave neighs/atom = 238.716 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 : 686128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686128 -513.9286 -513.9286 225.35279 198.99094 65.978659 411.08878 -513.9286 0 686200 -513.92995 -513.92995 3.6834539 40.695585 -24.971713 -4.6735108 -513.92995 0 686300 -513.93 -513.93 -7.9549467 -14.847956 -11.820278 2.8033936 -513.93 0 686400 -513.93 -513.93 -2.6297642 -5.9889362 1.5498547 -3.4502109 -513.93 0 686500 -513.93 -513.93 -0.68315756 -1.7656021 4.0631125 -4.3469831 -513.93 0 686600 -513.93001 -513.93001 -0.19004313 -0.24166796 -0.19439538 -0.13406606 -513.93001 0 686700 -513.93001 -513.93001 -0.0051319409 0.025919518 -0.021792463 -0.019522878 -513.93001 0 Loop time of 0.983306 on 1 procs for 572 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.928595645 -513.930005196 -513.930005196 Force two-norm initial, final = 0.380848 5.06229e-05 Force max component initial, final = 0.326995 2.06246e-05 Final line search alpha, max atom move = 1 2.06246e-05 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84626 | 0.84626 | 0.84626 | 0.0 | 86.06 Neigh | 0.041885 | 0.041885 | 0.041885 | 0.0 | 4.26 Comm | 0.024376 | 0.024376 | 0.024376 | 0.0 | 2.48 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00067091 | 0.00067091 | 0.00067091 | 0.0 | 0.07 Other | | 0.06999 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27669 ave 27669 max 27669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27669 Ave neighs/atom = 238.526 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 : 686700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686700 -513.92383 -513.92383 59.359251 64.592988 7.5233444 105.96142 -513.92383 0 686800 -513.92397 -513.92397 0.58300068 3.2297213 -0.7403426 -0.74037663 -513.92397 0 686900 -513.92397 -513.92397 4.2279008 6.2823041 2.6507944 3.7506038 -513.92397 0 687000 -513.92397 -513.92397 0.024481059 0.014474851 0.25015551 -0.19118718 -513.92397 0 687100 -513.92397 -513.92397 -0.017022487 0.057056378 -0.11489156 0.0067677175 -513.92397 0 687200 -513.92397 -513.92397 -1.9254333e-05 5.2130042e-06 -1.5923994e-05 -4.7052009e-05 -513.92397 0 687300 -513.92397 -513.92397 -4.9185475e-05 -6.9703018e-05 -2.6980081e-05 -5.0873325e-05 -513.92397 0 687395 -513.92397 -513.92397 1.2992519e-07 1.5067953e-07 7.9088455e-08 1.6000759e-07 -513.92397 0 Loop time of 1.18613 on 1 procs for 695 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.923825873 -513.923972724 -513.923972724 Force two-norm initial, final = 0.104055 1.95919e-10 Force max component initial, final = 0.0843216 1.27333e-10 Final line search alpha, max atom move = 1 1.27333e-10 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.044 | 1.044 | 1.044 | 0.0 | 88.02 Neigh | 0.025546 | 0.025546 | 0.025546 | 0.0 | 2.15 Comm | 0.028588 | 0.028588 | 0.028588 | 0.0 | 2.41 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 0.07 Other | | 0.087 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27655 ave 27655 max 27655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27655 Ave neighs/atom = 238.405 Neighbor list builds = 39 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 : 687395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687395 -513.93548 -513.93548 -113.26371 -86.592274 -52.359397 -200.83945 -513.93548 0 687400 -513.93562 -513.93562 -5.4036163 74.31408 -50.218534 -40.306395 -513.93562 0 687500 -513.93585 -513.93585 -13.807347 -25.43071 2.1900551 -18.181386 -513.93585 0 687600 -513.93586 -513.93586 6.341007 6.9072267 9.4106208 2.7051735 -513.93586 0 687700 -513.93586 -513.93586 -2.2537623 -5.1448348 -5.4370487 3.8205966 -513.93586 0 687800 -513.93586 -513.93586 0.45111492 0.67410741 0.51402448 0.16521288 -513.93586 0 687900 -513.93586 -513.93586 0.13615685 -0.21268253 1.0838424 -0.46268931 -513.93586 0 688000 -513.93586 -513.93586 0.21648251 -0.073165558 0.21833251 0.50428058 -513.93586 0 688100 -513.93586 -513.93586 -0.10284969 0.048560681 -0.22972337 -0.12738637 -513.93586 0 688200 -513.93586 -513.93586 -0.004405459 -0.0043369534 -0.0030853794 -0.0057940443 -513.93586 0 688300 -513.93586 -513.93586 -1.4500983e-05 -1.0830392e-05 -0.00011270564 8.0033083e-05 -513.93586 0 688400 -513.93586 -513.93586 6.78482e-06 5.0041985e-06 9.1371199e-06 6.2131415e-06 -513.93586 0 688434 -513.93586 -513.93586 -1.1138664e-05 -1.4378332e-05 -1.2758027e-05 -6.2796329e-06 -513.93586 0 Loop time of 1.7722 on 1 procs for 1039 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.935476154 -513.935864984 -513.935864984 Force two-norm initial, final = 0.186323 1.62158e-08 Force max component initial, final = 0.159841 1.14411e-08 Final line search alpha, max atom move = 1 1.14411e-08 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5518 | 1.5518 | 1.5518 | 0.0 | 87.56 Neigh | 0.046563 | 0.046563 | 0.046563 | 0.0 | 2.63 Comm | 0.043172 | 0.043172 | 0.043172 | 0.0 | 2.44 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.02 Modify | 0.0012772 | 0.0012772 | 0.0012772 | 0.0 | 0.07 Other | | 0.1291 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27673 ave 27673 max 27673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27673 Ave neighs/atom = 238.56 Neighbor list builds = 78 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 688434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688434 -513.96588 -513.96588 -275.22171 -217.43038 -109.81834 -498.4164 -513.96588 0 688500 -513.96786 -513.96786 0.74062233 9.1044958 -10.888784 4.0061552 -513.96786 0 688600 -513.96796 -513.96796 -3.7184629 -4.5092802 -10.76897 4.1228616 -513.96796 0 688700 -513.96797 -513.96797 3.2981338 1.6921839 7.1335808 1.0686367 -513.96797 0 688800 -513.96797 -513.96797 0.13432524 -0.22323576 0.16104095 0.46517052 -513.96797 0 688900 -513.96797 -513.96797 0.015962432 -0.048780287 0.01439657 0.082271014 -513.96797 0 689000 -513.96797 -513.96797 0.035965786 0.043515891 0.051727823 0.012653643 -513.96797 0 689100 -513.96797 -513.96797 0.000214645 0.00076956199 0.00074379465 -0.00086942164 -513.96797 0 689200 -513.96797 -513.96797 1.1671184e-07 3.4308269e-06 4.2962306e-06 -7.3769219e-06 -513.96797 0 689300 -513.96797 -513.96797 1.7418852e-08 -1.9428776e-08 -3.9879384e-08 1.1156472e-07 -513.96797 0 689310 -513.96797 -513.96797 9.0634301e-08 -1.6632883e-08 5.4605034e-08 2.3393075e-07 -513.96797 0 Loop time of 1.54148 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 = -513.965880754 -513.967967924 -513.967967924 Force two-norm initial, final = 0.457635 1.94537e-10 Force max component initial, final = 0.396588 1.86118e-10 Final line search alpha, max atom move = 1 1.86118e-10 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3273 | 1.3273 | 1.3273 | 0.0 | 86.11 Neigh | 0.063449 | 0.063449 | 0.063449 | 0.0 | 4.12 Comm | 0.038599 | 0.038599 | 0.038599 | 0.0 | 2.50 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.02 Modify | 0.00098443 | 0.00098443 | 0.00098443 | 0.0 | 0.06 Other | | 0.1109 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27689 ave 27689 max 27689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27689 Ave neighs/atom = 238.698 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 : 689310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689310 -514.02052 -514.02052 -410.0551 -294.18402 -160.44923 -775.53206 -514.02052 0 689400 -514.02516 -514.02516 22.200482 230.43956 -133.08991 -30.748208 -514.02516 0 689500 -514.02536 -514.02536 2.6478372 -0.77838962 0.30003518 8.4218662 -514.02536 0 689600 -514.02536 -514.02536 -0.80793289 -0.64204589 -0.87946154 -0.90229125 -514.02536 0 689700 -514.02536 -514.02536 0.12345108 0.45588847 -1.114995 1.0294598 -514.02536 0 689800 -514.02536 -514.02536 0.0019774861 6.6998877e-05 0.012805268 -0.006939809 -514.02536 0 689900 -514.02536 -514.02536 8.2047219e-05 7.4453651e-05 0.00012422925 4.7458758e-05 -514.02536 0 690000 -514.02536 -514.02536 5.1743233e-06 7.3153036e-06 -3.0248843e-05 3.845651e-05 -514.02536 0 690096 -514.02536 -514.02536 1.0831584e-07 5.6571185e-08 9.6497725e-08 1.718786e-07 -514.02536 0 Loop time of 1.38041 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 = -514.020520233 -514.025363011 -514.025363011 Force two-norm initial, final = 0.697991 1.75734e-10 Force max component initial, final = 0.616765 1.36671e-10 Final line search alpha, max atom move = 1 1.36671e-10 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1744 | 1.1744 | 1.1744 | 0.0 | 85.07 Neigh | 0.073497 | 0.073497 | 0.073497 | 0.0 | 5.32 Comm | 0.034743 | 0.034743 | 0.034743 | 0.0 | 2.52 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00094485 | 0.00094485 | 0.00094485 | 0.0 | 0.07 Other | | 0.09668 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27710 ave 27710 max 27710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27710 Ave neighs/atom = 238.879 Neighbor list builds = 99 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 690096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690096 -514.1061 -514.1061 -509.77595 -303.28535 -198.36521 -1027.6773 -514.1061 0 690100 -514.10891 -514.10891 -1031.2701 -993.56873 -1892.8441 -207.39739 -514.10891 0 690200 -514.11404 -514.11404 8.0419108 25.998572 39.426243 -41.299083 -514.11404 0 690300 -514.11411 -514.11411 4.9166135 6.999508 4.6308083 3.1195241 -514.11411 0 690400 -514.11412 -514.11412 -0.50042995 -0.35255811 -0.32790004 -0.82083171 -514.11412 0 690500 -514.11412 -514.11412 -0.029199028 -0.11112984 0.11023203 -0.086699268 -514.11412 0 690600 -514.11412 -514.11412 -0.0018830666 -0.0011676173 0.0060856742 -0.010567257 -514.11412 0 690700 -514.11412 -514.11412 -1.2753883e-05 -4.3821358e-05 -1.122804e-05 1.6787748e-05 -514.11412 0 690725 -514.11412 -514.11412 0.00012862455 -3.3293181e-06 0.00018703368 0.0002021693 -514.11412 0 Loop time of 1.09698 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 = -514.106095762 -514.114117096 -514.114117096 Force two-norm initial, final = 0.902502 2.19251e-07 Force max component initial, final = 0.816657 1.60628e-07 Final line search alpha, max atom move = 1 1.60628e-07 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93081 | 0.93081 | 0.93081 | 0.0 | 84.85 Neigh | 0.061075 | 0.061075 | 0.061075 | 0.0 | 5.57 Comm | 0.027731 | 0.027731 | 0.027731 | 0.0 | 2.53 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.07 Other | | 0.07647 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27739 ave 27739 max 27739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27739 Ave neighs/atom = 239.129 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 : 690725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690725 -514.22811 -514.22811 -577.69519 -255.32285 -217.95112 -1259.8116 -514.22811 0 690800 -514.23868 -514.23868 50.253632 32.299532 62.035062 56.426302 -514.23868 0 690900 -514.23912 -514.23912 -1.4127257 -4.805496 -6.6125346 7.1798534 -514.23912 0 691000 -514.23912 -514.23912 2.9557488 0.43888407 3.8627784 4.565584 -514.23912 0 691100 -514.23912 -514.23912 -0.12300648 -0.19502998 -0.86470825 0.6907188 -514.23912 0 691200 -514.23912 -514.23912 0.11017866 0.30006609 0.078473779 -0.048003904 -514.23912 0 691300 -514.23912 -514.23912 -0.020375319 -0.18908742 0.1516432 -0.023681737 -514.23912 0 691400 -514.23912 -514.23912 0.025827039 0.20078052 -0.28772681 0.16442741 -514.23912 0 691500 -514.23912 -514.23912 0.00094346824 0.0015217991 0.0014889229 -0.00018031726 -514.23912 0 691600 -514.23912 -514.23912 1.9055911e-05 2.4088118e-05 1.0974984e-05 2.2104631e-05 -514.23912 0 691601 -514.23912 -514.23912 -2.2647571e-06 1.732581e-06 -3.9089319e-06 -4.6179203e-06 -514.23912 0 Loop time of 1.53079 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 = -514.228108113 -514.239122673 -514.239122673 Force two-norm initial, final = 1.08156 9.5358e-09 Force max component initial, final = 1.00018 3.6656e-09 Final line search alpha, max atom move = 1 3.6656e-09 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3455 | 1.3455 | 1.3455 | 0.0 | 87.90 Neigh | 0.036817 | 0.036817 | 0.036817 | 0.0 | 2.41 Comm | 0.036458 | 0.036458 | 0.036458 | 0.0 | 2.38 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.001025 | 0.001025 | 0.001025 | 0.0 | 0.07 Other | | 0.1108 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27791 ave 27791 max 27791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27791 Ave neighs/atom = 239.578 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 : 691601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691601 -514.38899 -514.38899 -614.33791 -170.51567 -218.31482 -1454.1832 -514.38899 0 691700 -514.402 -514.402 -37.52356 -37.231403 -47.938762 -27.400516 -514.402 0 691800 -514.40208 -514.40208 -3.7222265 -3.8552527 -4.7548571 -2.5565696 -514.40208 0 691900 -514.40208 -514.40208 0.41283525 0.097368193 -0.1248981 1.2660357 -514.40208 0 692000 -514.40208 -514.40208 0.62969951 0.81859756 0.78191054 0.28859043 -514.40208 0 692100 -514.40208 -514.40208 0.019576369 -0.0073476487 0.040909511 0.025167244 -514.40208 0 692200 -514.40208 -514.40208 0.00063963285 0.018611791 -0.014478214 -0.0022146784 -514.40208 0 692300 -514.40208 -514.40208 6.6940368e-05 0.00011310773 1.8647426e-05 6.9065951e-05 -514.40208 0 692400 -514.40208 -514.40208 1.9978249e-07 1.1298346e-07 3.1853422e-07 1.678298e-07 -514.40208 0 692489 -514.40208 -514.40208 -1.1961527e-08 7.6276939e-09 -3.7239797e-08 -6.2724791e-09 -514.40208 0 Loop time of 1.55976 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 = -514.388994984 -514.402079134 -514.402079134 Force two-norm initial, final = 1.22883 3.07802e-11 Force max component initial, final = 1.1533 2.95089e-11 Final line search alpha, max atom move = 1 2.95089e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3404 | 1.3404 | 1.3404 | 0.0 | 85.94 Neigh | 0.07009 | 0.07009 | 0.07009 | 0.0 | 4.49 Comm | 0.038168 | 0.038168 | 0.038168 | 0.0 | 2.45 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.0010409 | 0.0010409 | 0.0010409 | 0.0 | 0.07 Other | | 0.1099 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27841 ave 27841 max 27841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27841 Ave neighs/atom = 240.009 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 : 692489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692489 -514.58613 -514.58613 -616.04771 -70.655337 -199.00185 -1578.486 -514.58613 0 692500 -514.59503 -514.59503 87.232081 59.326505 70.632544 131.7372 -514.59503 0 692600 -514.59965 -514.59965 -1.9183215 -6.5942923 14.75171 -13.912382 -514.59965 0 692700 -514.59978 -514.59978 -0.55315278 1.4732318 0.47612047 -3.6088106 -514.59978 0 692800 -514.59978 -514.59978 0.43888421 -0.95202332 1.653037 0.61563894 -514.59978 0 692900 -514.59978 -514.59978 -0.77488069 -0.56483843 -1.3375742 -0.42222945 -514.59978 0 693000 -514.59978 -514.59978 -0.0073054562 0.024122815 -0.016520104 -0.029519079 -514.59978 0 693100 -514.59978 -514.59978 -0.013533174 0.0010941959 -0.014103341 -0.027590378 -514.59978 0 693200 -514.59978 -514.59978 -0.00024447561 -0.00019407615 -0.00010448708 -0.00043486359 -514.59978 0 693300 -514.59978 -514.59978 5.381657e-06 4.8377619e-06 4.1627703e-06 7.1444387e-06 -514.59978 0 693363 -514.59978 -514.59978 -1.5225075e-09 -2.722424e-08 -1.0519711e-08 3.3176428e-08 -514.59978 0 Loop time of 1.55389 on 1 procs for 874 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.586128063 -514.599778323 -514.599778323 Force two-norm initial, final = 1.32244 3.59716e-11 Force max component initial, final = 1.25061 2.62836e-11 Final line search alpha, max atom move = 1 2.62836e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3354 | 1.3354 | 1.3354 | 0.0 | 85.94 Neigh | 0.068708 | 0.068708 | 0.068708 | 0.0 | 4.42 Comm | 0.038209 | 0.038209 | 0.038209 | 0.0 | 2.46 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.00098038 | 0.00098038 | 0.00098038 | 0.0 | 0.06 Other | | 0.1104 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27885 ave 27885 max 27885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27885 Ave neighs/atom = 240.388 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 : 693363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693363 -514.81097 -514.81097 -582.06057 22.034638 -157.46298 -1610.7534 -514.81097 0 693400 -514.822 -514.822 72.679458 71.575404 53.681535 92.781436 -514.822 0 693500 -514.82363 -514.82363 13.664391 -31.728648 22.388817 50.333003 -514.82363 0 693600 -514.82365 -514.82365 -0.746709 -2.7393563 -3.358327 3.8575563 -514.82365 0 693700 -514.82365 -514.82365 -0.67241143 -0.91633174 -0.73542859 -0.36547397 -514.82365 0 693800 -514.82365 -514.82365 -0.40749469 -0.61538821 -0.029931347 -0.57716452 -514.82365 0 693900 -514.82365 -514.82365 -0.30886854 -0.72033438 0.086589134 -0.29286036 -514.82365 0 694000 -514.82365 -514.82365 -0.28469217 -0.70271687 0.10381114 -0.25517078 -514.82365 0 694100 -514.82365 -514.82365 0.064365253 -0.16241572 0.445673 -0.090161521 -514.82365 0 694200 -514.82365 -514.82365 0.012177198 -0.00040660904 0.038411942 -0.0014737382 -514.82365 0 694300 -514.82365 -514.82365 -7.7187295e-05 -7.7661472e-05 -4.6652431e-05 -0.00010724798 -514.82365 0 694317 -514.82365 -514.82365 -6.0665588e-06 3.8256634e-05 3.702972e-05 -9.3486031e-05 -514.82365 0 Loop time of 1.70139 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 = -514.810971487 -514.823648268 -514.823648268 Force two-norm initial, final = 1.34476 1.3216e-07 Force max component initial, final = 1.27499 7.40002e-08 Final line search alpha, max atom move = 1 7.40002e-08 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4721 | 1.4721 | 1.4721 | 0.0 | 86.53 Neigh | 0.064021 | 0.064021 | 0.064021 | 0.0 | 3.76 Comm | 0.041586 | 0.041586 | 0.041586 | 0.0 | 2.44 Output | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.02 Modify | 0.0011334 | 0.0011334 | 0.0011334 | 0.0 | 0.07 Other | | 0.1222 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27934 ave 27934 max 27934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27934 Ave neighs/atom = 240.81 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 : 694317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694317 -515.05013 -515.05013 -515.50326 89.421315 -89.892167 -1546.0389 -515.05013 0 694400 -515.06057 -515.06057 -10.345728 -30.270518 5.2564244 -6.0230903 -515.06057 0 694500 -515.06071 -515.06071 -3.9620585 3.2799668 -10.158123 -5.008019 -515.06071 0 694600 -515.06072 -515.06072 0.38386716 -0.030966234 3.0247315 -1.8421638 -515.06072 0 694700 -515.06072 -515.06072 0.46875806 0.9306935 0.61347983 -0.13789916 -515.06072 0 694800 -515.06072 -515.06072 0.2482618 0.3408326 0.19908373 0.20486907 -515.06072 0 694900 -515.06072 -515.06072 -0.13819796 -0.18967677 -0.11313106 -0.11178606 -515.06072 0 695000 -515.06072 -515.06072 0.11487384 0.07244068 0.13495057 0.13723027 -515.06072 0 695100 -515.06072 -515.06072 -1.0683117e-05 -4.9361049e-05 -4.2067287e-06 2.1518428e-05 -515.06072 0 695129 -515.06072 -515.06072 0.0009154766 0.00090839017 0.00078934626 0.0010486934 -515.06072 0 Loop time of 1.45923 on 1 procs for 812 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.050125334 -515.060719211 -515.060719211 Force two-norm initial, final = 1.29005 1.26591e-06 Force max component initial, final = 1.22282 8.29524e-07 Final line search alpha, max atom move = 1 8.29524e-07 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2442 | 1.2442 | 1.2442 | 0.0 | 85.27 Neigh | 0.075377 | 0.075377 | 0.075377 | 0.0 | 5.17 Comm | 0.036165 | 0.036165 | 0.036165 | 0.0 | 2.48 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00091457 | 0.00091457 | 0.00091457 | 0.0 | 0.06 Other | | 0.1024 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27948 ave 27948 max 27948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27948 Ave neighs/atom = 240.931 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 : 695129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695129 -515.28771 -515.28771 -427.55966 113.10647 1.7775006 -1397.5629 -515.28771 0 695200 -515.29563 -515.29563 28.867516 -14.782248 10.646216 90.738579 -515.29563 0 695300 -515.29571 -515.29571 9.8840428 7.0517563 4.3883354 18.212037 -515.29571 0 695400 -515.29573 -515.29573 2.3177733 4.4736737 3.7098723 -1.230226 -515.29573 0 695500 -515.29573 -515.29573 0.55122425 -2.2455239 6.2848311 -2.3856344 -515.29573 0 695600 -515.29574 -515.29574 -0.22547156 -0.15363375 -0.337865 -0.18491592 -515.29574 0 695700 -515.29574 -515.29574 -0.0027551421 -0.013065664 -0.00093099732 0.0057312349 -515.29574 0 695800 -515.29574 -515.29574 0.00017343059 0.00018470966 0.00013434473 0.00020123737 -515.29574 0 695900 -515.29574 -515.29574 2.7381522e-09 1.188263e-07 -1.1851505e-07 7.90321e-09 -515.29574 0 695939 -515.29574 -515.29574 3.8467308e-08 6.2140607e-08 8.05486e-09 4.5206458e-08 -515.29574 0 Loop time of 1.45967 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 = -515.287708267 -515.295736044 -515.295736044 Force two-norm initial, final = 1.16784 6.37654e-11 Force max component initial, final = 1.10472 4.90885e-11 Final line search alpha, max atom move = 1 4.90885e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2359 | 1.2359 | 1.2359 | 0.0 | 84.67 Neigh | 0.083439 | 0.083439 | 0.083439 | 0.0 | 5.72 Comm | 0.036503 | 0.036503 | 0.036503 | 0.0 | 2.50 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.06 Other | | 0.1028 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27936 ave 27936 max 27936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27936 Ave neighs/atom = 240.828 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 : 695939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695939 -515.50808 -515.50808 -333.10709 82.463469 109.38596 -1191.1707 -515.50808 0 696000 -515.51329 -515.51329 50.452108 14.876491 33.186748 103.29309 -515.51329 0 696100 -515.51361 -515.51361 -15.250854 -8.8341554 -15.676828 -21.241579 -515.51361 0 696200 -515.51361 -515.51361 1.7561459 1.665889 2.0545263 1.5480223 -515.51361 0 696300 -515.51361 -515.51361 0.066446737 0.60934063 -0.088559302 -0.32144112 -515.51361 0 696400 -515.51361 -515.51361 -0.29324256 0.33982157 -0.038782946 -1.1807663 -515.51361 0 696500 -515.51361 -515.51361 -0.19875139 -0.26547667 -1.0468704 0.71609291 -515.51361 0 696600 -515.51361 -515.51361 -0.046998983 -0.24556963 -0.022150303 0.12672298 -515.51361 0 696700 -515.51361 -515.51361 -0.063766065 -0.072230326 -0.084490159 -0.03457771 -515.51361 0 696800 -515.51361 -515.51361 -0.00047417459 0.00034033832 -0.0019759938 0.00021313173 -515.51361 0 696838 -515.51361 -515.51361 -0.00086828844 -0.0008953161 -0.0008293309 -0.00088021832 -515.51361 0 Loop time of 1.59619 on 1 procs for 899 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.508083442 -515.513614957 -515.513614957 Force two-norm initial, final = 1.00037 1.21586e-06 Force max component initial, final = 0.941165 7.0708e-07 Final line search alpha, max atom move = 1 7.0708e-07 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3667 | 1.3667 | 1.3667 | 0.0 | 85.63 Neigh | 0.076651 | 0.076651 | 0.076651 | 0.0 | 4.80 Comm | 0.039453 | 0.039453 | 0.039453 | 0.0 | 2.47 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Modify | 0.0010178 | 0.0010178 | 0.0010178 | 0.0 | 0.06 Other | | 0.1121 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27925 ave 27925 max 27925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27925 Ave neighs/atom = 240.733 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 : 696838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696838 -515.69808 -515.69808 -246.13884 -1.910395 220.26945 -956.77558 -515.69808 0 696900 -515.70144 -515.70144 -1.1695514 2.950575 -1.0861177 -5.3731116 -515.70144 0 697000 -515.70153 -515.70153 -1.5569761 -1.5346305 -1.242392 -1.8939058 -515.70153 0 697100 -515.70153 -515.70153 -1.9395606 -2.3145684 -2.5298678 -0.97424553 -515.70153 0 697200 -515.70153 -515.70153 -0.57424958 -0.20534053 -0.60117116 -0.91623704 -515.70153 0 697300 -515.70153 -515.70153 -0.9056238 -1.2395824 -1.1898687 -0.28742035 -515.70153 0 697400 -515.70153 -515.70153 -0.0003083347 -0.0018882149 0.00056513341 0.00039807736 -515.70153 0 697419 -515.70153 -515.70153 0.029364426 0.036610805 0.038370205 0.013112268 -515.70153 0 Loop time of 0.995792 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 = -515.698084439 -515.701534267 -515.701534267 Force two-norm initial, final = 0.819269 4.32977e-05 Force max component initial, final = 0.75574 3.02998e-05 Final line search alpha, max atom move = 1 3.02998e-05 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86085 | 0.86085 | 0.86085 | 0.0 | 86.45 Neigh | 0.041203 | 0.041203 | 0.041203 | 0.0 | 4.14 Comm | 0.024249 | 0.024249 | 0.024249 | 0.0 | 2.44 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.07 Other | | 0.06866 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27911 ave 27911 max 27911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27911 Ave neighs/atom = 240.612 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 : 697419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697419 -515.84835 -515.84835 -171.79328 -125.9735 324.98142 -714.38777 -515.84835 0 697500 -515.85022 -515.85022 15.875506 30.608835 13.515243 3.5024391 -515.85022 0 697600 -515.85025 -515.85025 1.3830614 0.91113593 0.27107377 2.9669744 -515.85025 0 697700 -515.85025 -515.85025 -0.81004164 0.12797739 -1.2953589 -1.2627434 -515.85025 0 697800 -515.85025 -515.85025 -0.036228557 -0.034631405 -0.045463389 -0.028590878 -515.85025 0 697900 -515.85025 -515.85025 -4.269819e-05 0.00017668029 -0.00038366152 7.8886658e-05 -515.85025 0 697947 -515.85025 -515.85025 2.1193363e-06 1.086405e-06 3.1829096e-06 2.0886941e-06 -515.85025 0 Loop time of 0.96457 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 = -515.848349859 -515.850251297 -515.850251297 Force two-norm initial, final = 0.659345 3.20793e-09 Force max component initial, final = 0.564173 2.51298e-09 Final line search alpha, max atom move = 1 2.51298e-09 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82978 | 0.82978 | 0.82978 | 0.0 | 86.03 Neigh | 0.041016 | 0.041016 | 0.041016 | 0.0 | 4.25 Comm | 0.023912 | 0.023912 | 0.023912 | 0.0 | 2.48 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.07 Other | | 0.06911 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27898 ave 27898 max 27898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27898 Ave neighs/atom = 240.5 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 : 697947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697947 -515.95384 -515.95384 -111.12533 -268.58235 415.29042 -480.08405 -515.95384 0 698000 -515.9547 -515.9547 31.810996 59.518499 38.863075 -2.9485856 -515.9547 0 698100 -515.95473 -515.95473 -1.3658045 -1.2426275 -3.1562428 0.30145669 -515.95473 0 698200 -515.95473 -515.95473 -0.56645239 -1.0517591 0.2449336 -0.89253165 -515.95473 0 698300 -515.95473 -515.95473 0.013954658 0.054291124 -0.16578775 0.1533606 -515.95473 0 698366 -515.95473 -515.95473 0.004446447 -0.013886078 0.032876909 -0.0056514897 -515.95473 0 Loop time of 0.748705 on 1 procs for 419 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.953839543 -515.954729142 -515.954729142 Force two-norm initial, final = 0.561603 4.39536e-05 Force max component initial, final = 0.379091 2.59537e-05 Final line search alpha, max atom move = 1 2.59537e-05 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64774 | 0.64774 | 0.64774 | 0.0 | 86.52 Neigh | 0.02781 | 0.02781 | 0.02781 | 0.0 | 3.71 Comm | 0.018412 | 0.018412 | 0.018412 | 0.0 | 2.46 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.07 Other | | 0.05413 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27878 ave 27878 max 27878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27878 Ave neighs/atom = 240.328 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 : 698366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698366 -516.01387 -516.01387 -62.357678 -406.15988 484.96281 -265.87597 -516.01387 0 698400 -516.0142 -516.0142 2.898467 1.214026 4.6120571 2.8693178 -516.0142 0 698500 -516.01421 -516.01421 -1.063533 0.95637996 -1.4975331 -2.6494458 -516.01421 0 698600 -516.01421 -516.01421 -0.53648174 -0.42284261 -1.2847027 0.098100091 -516.01421 0 698700 -516.01421 -516.01421 -0.16358045 -0.27887877 0.14771468 -0.35957727 -516.01421 0 698800 -516.01421 -516.01421 0.013197109 0.0053349176 0.022357924 0.011898486 -516.01421 0 698900 -516.01421 -516.01421 0.00011225982 4.3098771e-05 0.00016353764 0.00013014306 -516.01421 0 699000 -516.01421 -516.01421 7.3886907e-08 5.4478961e-08 1.07126e-07 6.0055764e-08 -516.01421 0 699100 -516.01421 -516.01421 1.2945291e-08 2.7690642e-08 1.9782973e-08 -8.6377408e-09 -516.01421 0 699103 -516.01421 -516.01421 4.5294447e-09 3.6778789e-09 7.0435232e-09 2.8669319e-09 -516.01421 0 Loop time of 1.31371 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 = -516.013866391 -516.014206828 -516.014206828 Force two-norm initial, final = 0.547458 7.50031e-12 Force max component initial, final = 0.382917 5.55986e-12 Final line search alpha, max atom move = 1 5.55986e-12 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1618 | 1.1618 | 1.1618 | 0.0 | 88.44 Neigh | 0.022347 | 0.022347 | 0.022347 | 0.0 | 1.70 Comm | 0.03097 | 0.03097 | 0.03097 | 0.0 | 2.36 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.0009315 | 0.0009315 | 0.0009315 | 0.0 | 0.07 Other | | 0.09747 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27892 ave 27892 max 27892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27892 Ave neighs/atom = 240.448 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 : 699103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699103 -516.03164 -516.03164 -21.683601 -516.8808 530.15216 -78.322173 -516.03164 0 699200 -516.03178 -516.03178 0.8967416 -0.11679612 2.3968766 0.41014426 -516.03178 0 699300 -516.03178 -516.03178 0.49398152 1.4043521 -0.59345268 0.67104515 -516.03178 0 699400 -516.03178 -516.03178 0.027559336 0.49565827 0.22815185 -0.64113212 -516.03178 0 699500 -516.03178 -516.03178 0.082284224 0.038902527 0.1599789 0.047971244 -516.03178 0 699600 -516.03178 -516.03178 -5.8572672e-05 0.0018291127 -0.0002839509 -0.0017208799 -516.03178 0 699700 -516.03178 -516.03178 -2.4171597e-05 -2.6760106e-05 -1.9374654e-05 -2.6380031e-05 -516.03178 0 699737 -516.03178 -516.03178 -2.024668e-06 -1.527079e-05 -4.393547e-06 1.3590333e-05 -516.03178 0 Loop time of 1.08285 on 1 procs for 634 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.031643671 -516.031780858 -516.031780858 Force two-norm initial, final = 0.588459 1.66119e-08 Force max component initial, final = 0.418582 1.206e-08 Final line search alpha, max atom move = 1 1.206e-08 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9704 | 0.9704 | 0.9704 | 0.0 | 89.62 Neigh | 0.0061035 | 0.0061035 | 0.0061035 | 0.0 | 0.56 Comm | 0.025264 | 0.025264 | 0.025264 | 0.0 | 2.33 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.07 Other | | 0.08019 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27900 ave 27900 max 27900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27900 Ave neighs/atom = 240.517 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 : 699737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699737 -516.0135 -516.0135 14.462395 -584.15555 548.91041 78.632317 -516.0135 0 699800 -516.01365 -516.01365 2.2437604 0.56943558 5.6392126 0.52263303 -516.01365 0 699900 -516.01365 -516.01365 -0.1567087 -1.5389125 -0.46870398 1.5374904 -516.01365 0 700000 -516.01365 -516.01365 -0.097121733 -0.56101711 -0.10752788 0.37717979 -516.01365 0 700100 -516.01365 -516.01365 -0.031403078 -0.039071147 -0.024229684 -0.030908404 -516.01365 0 700200 -516.01365 -516.01365 3.7184421e-08 -4.3077079e-06 3.8075227e-06 6.1173844e-07 -516.01365 0 700300 -516.01365 -516.01365 2.5637319e-08 4.7578666e-08 4.9877745e-08 -2.0544455e-08 -516.01365 0 700323 -516.01365 -516.01365 -1.2439032e-09 1.709893e-09 3.3547427e-09 -8.7963452e-09 -516.01365 0 Loop time of 1.02401 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 = -516.013495304 -516.013649264 -516.013649264 Force two-norm initial, final = 0.636457 1.45462e-11 Force max component initial, final = 0.461215 6.94494e-12 Final line search alpha, max atom move = 1 6.94494e-12 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91325 | 0.91325 | 0.91325 | 0.0 | 89.18 Neigh | 0.010125 | 0.010125 | 0.010125 | 0.0 | 0.99 Comm | 0.023895 | 0.023895 | 0.023895 | 0.0 | 2.33 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.07 Other | | 0.07587 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27908 ave 27908 max 27908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27908 Ave neighs/atom = 240.586 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 : 700323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700323 -515.96789 -515.96789 48.934599 -598.05592 540.88289 203.97683 -515.96789 0 700400 -515.96816 -515.96816 0.16235776 7.505031 -5.6780663 -1.3398915 -515.96816 0 700500 -515.96816 -515.96816 -0.057562263 -0.044965587 -0.060167107 -0.067554095 -515.96816 0 700508 -515.96816 -515.96816 -0.0097422984 -0.0948872 0.01578178 0.049878525 -515.96816 0 Loop time of 0.329389 on 1 procs for 185 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 = -515.967886961 -515.968163248 -515.968163248 Force two-norm initial, final = 0.659448 9.20778e-05 Force max component initial, final = 0.472194 7.49424e-05 Final line search alpha, max atom move = 1 7.49424e-05 Iterations, force evaluations = 185 370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28252 | 0.28252 | 0.28252 | 0.0 | 85.77 Neigh | 0.015376 | 0.015376 | 0.015376 | 0.0 | 4.67 Comm | 0.008121 | 0.008121 | 0.008121 | 0.0 | 2.47 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.06 Other | | 0.02312 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27900 ave 27900 max 27900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27900 Ave neighs/atom = 240.517 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 : 700508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700508 -515.9044 -515.9044 84.052182 -555.52781 507.48177 300.20259 -515.9044 0 700600 -515.90481 -515.90481 5.1847732 6.8402052 9.6372506 -0.92313629 -515.90481 0 700700 -515.90482 -515.90482 2.9902254 4.1654839 3.085571 1.7196212 -515.90482 0 700800 -515.90482 -515.90482 1.8733599 2.2351916 2.7357312 0.64915692 -515.90482 0 700900 -515.90482 -515.90482 0.75659703 -1.4478076 -2.3423525 6.0599512 -515.90482 0 701000 -515.90482 -515.90482 0.18200977 0.052144609 0.36921012 0.12467457 -515.90482 0 701100 -515.90482 -515.90482 0.0024856954 0.018925075 -0.017916079 0.00644809 -515.90482 0 701200 -515.90482 -515.90482 0.00052898822 -0.00206341 0.0038877708 -0.00023739612 -515.90482 0 701300 -515.90482 -515.90482 -4.7523278e-07 -3.8926712e-07 -3.1034839e-07 -7.2608283e-07 -515.90482 0 701349 -515.90482 -515.90482 3.7641566e-08 8.0656673e-09 6.9187904e-08 3.5671127e-08 -515.90482 0 Loop time of 1.45207 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 = -515.904401704 -515.904818622 -515.904818622 Force two-norm initial, final = 0.645197 6.37883e-11 Force max component initial, final = 0.438628 5.46193e-11 Final line search alpha, max atom move = 1 5.46193e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2954 | 1.2954 | 1.2954 | 0.0 | 89.21 Neigh | 0.014335 | 0.014335 | 0.014335 | 0.0 | 0.99 Comm | 0.034644 | 0.034644 | 0.034644 | 0.0 | 2.39 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.0010159 | 0.0010159 | 0.0010159 | 0.0 | 0.07 Other | | 0.1065 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27892 ave 27892 max 27892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27892 Ave neighs/atom = 240.448 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 : 701349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701349 -515.83278 -515.83278 121.0248 -459.87925 451.53996 371.4137 -515.83278 0 701400 -515.83328 -515.83328 5.6381044 4.7330777 12.856359 -0.67512336 -515.83328 0 701500 -515.8333 -515.8333 1.3150079 3.199379 1.5154738 -0.7698291 -515.8333 0 701595 -515.8333 -515.8333 -0.15001615 -0.1689452 -0.085673694 -0.19542955 -515.8333 0 Loop time of 0.44443 on 1 procs for 246 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.832779449 -515.833301888 -515.833301888 Force two-norm initial, final = 0.595543 0.000237507 Force max component initial, final = 0.363125 0.000154306 Final line search alpha, max atom move = 1 0.000154306 Iterations, force evaluations = 246 492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37389 | 0.37389 | 0.37389 | 0.0 | 84.13 Neigh | 0.028439 | 0.028439 | 0.028439 | 0.0 | 6.40 Comm | 0.011194 | 0.011194 | 0.011194 | 0.0 | 2.52 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.01 Modify | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.06 Other | | 0.03058 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27933 ave 27933 max 27933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27933 Ave neighs/atom = 240.802 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 : 701595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701595 -515.76202 -515.76202 154.82802 -326.55925 377.00595 414.03736 -515.76202 0 701600 -515.76238 -515.76238 -136.06493 -287.77457 114.6633 -235.08352 -515.76238 0 701700 -515.76258 -515.76258 1.837328 3.0253667 -9.0489039 11.535521 -515.76258 0 701800 -515.76258 -515.76258 -0.11136352 -2.910328 1.1679791 1.4082583 -515.76258 0 701900 -515.76258 -515.76258 0.13140119 0.15369064 0.25327109 -0.01275817 -515.76258 0 701938 -515.76258 -515.76258 -0.0067692645 -0.0015335316 0.0013822743 -0.020156536 -515.76258 0 Loop time of 0.591212 on 1 procs for 343 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.7620181 -515.762575934 -515.762575934 Force two-norm initial, final = 0.521819 1.88588e-05 Force max component initial, final = 0.326953 1.59164e-05 Final line search alpha, max atom move = 1 1.59164e-05 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51319 | 0.51319 | 0.51319 | 0.0 | 86.80 Neigh | 0.021494 | 0.021494 | 0.021494 | 0.0 | 3.64 Comm | 0.014473 | 0.014473 | 0.014473 | 0.0 | 2.45 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.07 Other | | 0.04157 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27953 ave 27953 max 27953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27953 Ave neighs/atom = 240.974 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 : 701938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701938 -515.69955 -515.69955 173.9918 -186.36508 288.34182 419.99867 -515.69955 0 702000 -515.70004 -515.70004 16.04582 6.5663696 12.542471 29.028619 -515.70004 0 702100 -515.70005 -515.70005 -0.69048358 1.0957269 -3.5142897 0.34711203 -515.70005 0 702200 -515.70005 -515.70005 -0.18534729 -0.2950183 -0.22766107 -0.033362515 -515.70005 0 702300 -515.70005 -515.70005 0.00015868261 -0.016918382 0.025298218 -0.007903789 -515.70005 0 702379 -515.70005 -515.70005 0.0013780457 -0.0007649746 0.00021147911 0.0046876326 -515.70005 0 Loop time of 0.747408 on 1 procs for 441 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.699551436 -515.700054885 -515.700054885 Force two-norm initial, final = 0.438427 5.50064e-06 Force max component initial, final = 0.331694 3.70197e-06 Final line search alpha, max atom move = 1 3.70197e-06 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65763 | 0.65763 | 0.65763 | 0.0 | 87.99 Neigh | 0.017404 | 0.017404 | 0.017404 | 0.0 | 2.33 Comm | 0.017879 | 0.017879 | 0.017879 | 0.0 | 2.39 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.04 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.07 Other | | 0.0537 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27947 ave 27947 max 27947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27947 Ave neighs/atom = 240.922 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 : 702379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702379 -515.65091 -515.65091 163.0205 -83.790423 188.38155 384.47037 -515.65091 0 702400 -515.65121 -515.65121 -71.822352 13.561973 -132.41513 -96.613897 -515.65121 0 702500 -515.65127 -515.65127 -1.4229188 4.0746606 -0.38733062 -7.9560864 -515.65127 0 702600 -515.65127 -515.65127 1.9878322 3.3198759 0.58422028 2.0594004 -515.65127 0 702700 -515.65127 -515.65127 -0.23882638 1.2946635 -1.4937667 -0.51737591 -515.65127 0 702800 -515.65127 -515.65127 -0.016507792 -0.012266611 -0.016754899 -0.020501865 -515.65127 0 702900 -515.65127 -515.65127 -0.00056584963 0.0032054658 -0.0025340232 -0.0023689915 -515.65127 0 703000 -515.65127 -515.65127 -2.0946369e-06 8.6859789e-06 -4.4552843e-05 2.9582953e-05 -515.65127 0 703100 -515.65127 -515.65127 -2.3956354e-07 -5.1869353e-07 -3.0132395e-07 1.0132687e-07 -515.65127 0 703200 -515.65127 -515.65127 -4.6200134e-09 -1.0790858e-08 -5.7736336e-08 5.4667154e-08 -515.65127 0 703212 -515.65127 -515.65127 -3.6220898e-08 -8.7435408e-08 -3.6617098e-08 1.5389813e-08 -515.65127 0 Loop time of 1.40718 on 1 procs for 833 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.650906631 -515.651270722 -515.651270722 Force two-norm initial, final = 0.352445 7.61032e-11 Force max component initial, final = 0.303671 6.90708e-11 Final line search alpha, max atom move = 1 6.90708e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2355 | 1.2355 | 1.2355 | 0.0 | 87.80 Neigh | 0.034606 | 0.034606 | 0.034606 | 0.0 | 2.46 Comm | 0.03453 | 0.03453 | 0.03453 | 0.0 | 2.45 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.02 Modify | 0.00098014 | 0.00098014 | 0.00098014 | 0.0 | 0.07 Other | | 0.1013 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27933 ave 27933 max 27933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27933 Ave neighs/atom = 240.802 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 : 703212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703212 -515.61972 -515.61972 121.38113 -30.089751 81.382115 312.85104 -515.61972 0 703300 -515.61991 -515.61991 -3.0344907 -2.2841774 -0.97970323 -5.8395915 -515.61991 0 703400 -515.61991 -515.61991 0.047900727 0.16265831 -0.023398075 0.0044419447 -515.61991 0 703500 -515.61991 -515.61991 0.0016638239 0.0015307813 0.00098706706 0.0024736234 -515.61991 0 703600 -515.61991 -515.61991 -2.7861199e-07 -3.0326625e-05 3.0349293e-05 -8.5850345e-07 -515.61991 0 703700 -515.61991 -515.61991 1.0951103e-08 3.8790471e-08 -1.0418085e-08 4.4809249e-09 -515.61991 0 703732 -515.61991 -515.61991 3.7284747e-08 2.2404459e-08 -1.4439153e-08 1.0388893e-07 -515.61991 0 Loop time of 0.923417 on 1 procs for 520 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.619721817 -515.619914842 -515.619914842 Force two-norm initial, final = 0.2607 8.53325e-11 Force max component initial, final = 0.247131 8.2063e-11 Final line search alpha, max atom move = 1 8.2063e-11 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80992 | 0.80992 | 0.80992 | 0.0 | 87.71 Neigh | 0.021798 | 0.021798 | 0.021798 | 0.0 | 2.36 Comm | 0.022738 | 0.022738 | 0.022738 | 0.0 | 2.46 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.07 Other | | 0.06818 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27915 ave 27915 max 27915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27915 Ave neighs/atom = 240.647 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 : 703732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703732 -515.6077 -515.6077 60.928059 -5.3465945 -27.289586 215.42036 -515.6077 0 703800 -515.60776 -515.60776 -1.6643822 -0.42668721 -4.9869407 0.4204812 -515.60776 0 703900 -515.60777 -515.60777 0.71691676 -1.2995699 -0.026857772 3.4771779 -515.60777 0 704000 -515.60777 -515.60777 0.54613871 -0.33066997 1.6107677 0.35831842 -515.60777 0 704100 -515.60777 -515.60777 -0.042451873 -0.04053133 -0.043519116 -0.043305173 -515.60777 0 704200 -515.60777 -515.60777 -0.0016542546 0.0054443321 -0.0043013276 -0.0061057683 -515.60777 0 704300 -515.60777 -515.60777 -2.1435452e-06 -1.9971426e-06 -1.8313737e-06 -2.6021192e-06 -515.60777 0 704400 -515.60777 -515.60777 1.4172023e-08 -5.7238086e-08 1.3684572e-08 8.6069585e-08 -515.60777 0 704425 -515.60777 -515.60777 -2.1357376e-07 -3.0113552e-07 -1.4302316e-07 -1.965626e-07 -515.60777 0 Loop time of 1.16653 on 1 procs for 693 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.60769918 -515.607765994 -515.607765994 Force two-norm initial, final = 0.172894 3.06994e-10 Force max component initial, final = 0.170182 2.37907e-10 Final line search alpha, max atom move = 1 2.37907e-10 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0383 | 1.0383 | 1.0383 | 0.0 | 89.01 Neigh | 0.014154 | 0.014154 | 0.014154 | 0.0 | 1.21 Comm | 0.027659 | 0.027659 | 0.027659 | 0.0 | 2.37 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 0.08 Other | | 0.0853 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27925 ave 27925 max 27925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27925 Ave neighs/atom = 240.733 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 : 704425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704425 -515.61468 -515.61468 -5.1127626 15.506364 -133.34273 102.49808 -515.61468 0 704500 -515.61472 -515.61472 0.16135108 0.18822884 0.21643445 0.07938994 -515.61472 0 704600 -515.61472 -515.61472 0.0217588 0.021655428 0.016337361 0.027283611 -515.61472 0 704700 -515.61472 -515.61472 0.00079656875 0.0020795382 -0.0065822083 0.0068923763 -515.61472 0 704800 -515.61472 -515.61472 -1.0583349e-06 -0.00013344883 0.00015395139 -2.3677571e-05 -515.61472 0 704900 -515.61472 -515.61472 -6.85124e-08 -7.6796672e-09 -1.0184073e-07 -9.6016801e-08 -515.61472 0 704903 -515.61472 -515.61472 7.211155e-09 6.1552782e-09 6.2175851e-09 9.2606017e-09 -515.61472 0 Loop time of 0.809251 on 1 procs for 478 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.614683615 -515.614720493 -515.614720493 Force two-norm initial, final = 0.137067 1.46567e-11 Force max component initial, final = 0.105345 7.31587e-12 Final line search alpha, max atom move = 1 7.31587e-12 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72038 | 0.72038 | 0.72038 | 0.0 | 89.02 Neigh | 0.0093699 | 0.0093699 | 0.0093699 | 0.0 | 1.16 Comm | 0.019023 | 0.019023 | 0.019023 | 0.0 | 2.35 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.07 Other | | 0.0598 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5519 ave 5519 max 5519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27925 ave 27925 max 27925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27925 Ave neighs/atom = 240.733 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 : 704903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704903 -515.6389 -515.6389 -60.604856 62.284878 -232.89457 -11.204879 -515.6389 0 705000 -515.639 -515.639 0.37511722 2.8519369 -0.71310935 -1.0134759 -515.639 0 705100 -515.639 -515.639 0.28035382 0.18660935 0.45997047 0.19448163 -515.639 0 705200 -515.639 -515.639 -0.25484889 -0.22772266 -0.29383006 -0.24299394 -515.639 0 705300 -515.639 -515.639 -0.0007540441 -0.00083666948 -0.00055006573 -0.0008753971 -515.639 0 705400 -515.639 -515.639 -0.00014598756 -0.00014760302 -0.00018742452 -0.00010293513 -515.639 0 705433 -515.639 -515.639 7.8287914e-06 -2.3351829e-05 3.3283868e-05 1.3554335e-05 -515.639 0 Loop time of 0.890865 on 1 procs for 530 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.638899235 -515.639004272 -515.639004272 Force two-norm initial, final = 0.19914 3.46034e-08 Force max component initial, final = 0.183994 2.62964e-08 Final line search alpha, max atom move = 1 2.62964e-08 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7974 | 0.7974 | 0.7974 | 0.0 | 89.51 Neigh | 0.0053489 | 0.0053489 | 0.0053489 | 0.0 | 0.60 Comm | 0.021035 | 0.021035 | 0.021035 | 0.0 | 2.36 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.06 Other | | 0.06639 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27959 ave 27959 max 27959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27959 Ave neighs/atom = 241.026 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 : 705433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705433 -515.67718 -515.67718 -91.268537 156.52785 -322.49834 -107.83513 -515.67718 0 705500 -515.6774 -515.6774 -8.2882827 -8.9017128 -11.734108 -4.2290277 -515.6774 0 705600 -515.6774 -515.6774 -0.488548 0.052804249 1.3130262 -2.8314744 -515.6774 0 705700 -515.6774 -515.6774 0.56908314 0.18760079 1.0497354 0.46991322 -515.6774 0 705800 -515.6774 -515.6774 -0.074016742 -0.26720638 -0.19806249 0.24321865 -515.6774 0 705900 -515.6774 -515.6774 -0.015563854 0.0091667585 -0.045104918 -0.010753401 -515.6774 0 706000 -515.6774 -515.6774 -0.0004313758 -0.00051615307 -0.0039714579 0.0031934835 -515.6774 0 706100 -515.6774 -515.6774 -1.3438828e-05 -8.5388807e-05 -8.7392003e-05 0.00013246433 -515.6774 0 706200 -515.6774 -515.6774 -1.0673465e-08 -1.0379115e-06 -3.0544428e-08 1.0364355e-06 -515.6774 0 706255 -515.6774 -515.6774 4.9804052e-08 -6.5326815e-09 6.4090211e-08 9.1854627e-08 -515.6774 0 Loop time of 1.37591 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 = -515.677177937 -515.677399837 -515.677399837 Force two-norm initial, final = 0.305639 8.90775e-11 Force max component initial, final = 0.254774 7.25628e-11 Final line search alpha, max atom move = 1 7.25628e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.233 | 1.233 | 1.233 | 0.0 | 89.61 Neigh | 0.0065899 | 0.0065899 | 0.0065899 | 0.0 | 0.48 Comm | 0.031965 | 0.031965 | 0.031965 | 0.0 | 2.32 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.01 Modify | 0.00095248 | 0.00095248 | 0.00095248 | 0.0 | 0.07 Other | | 0.1032 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27977 ave 27977 max 27977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27977 Ave neighs/atom = 241.181 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 : 706255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706255 -515.72484 -515.72484 -99.315033 278.23905 -400.5987 -175.58545 -515.72484 0 706300 -515.72516 -515.72516 8.1102095 -13.879953 -2.9057874 41.116369 -515.72516 0 706400 -515.72516 -515.72516 -1.6526218 -1.0612887 -1.2163906 -2.6801861 -515.72516 0 706500 -515.72516 -515.72516 -0.0033546202 -0.024719912 0.0094627716 0.0051932799 -515.72516 0 706600 -515.72516 -515.72516 0.0084453323 0.013383632 -0.00053061676 0.012482982 -515.72516 0 706700 -515.72516 -515.72516 -0.00022793824 -0.00053244326 4.9797491e-05 -0.00020116895 -515.72516 0 706756 -515.72516 -515.72516 -3.56961e-08 2.1442751e-08 -5.671722e-08 -7.1813832e-08 -515.72516 0 Loop time of 0.846375 on 1 procs for 501 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.724840405 -515.725164521 -515.725164521 Force two-norm initial, final = 0.418626 3.33256e-10 Force max component initial, final = 0.316451 6.55628e-11 Final line search alpha, max atom move = 1 6.55628e-11 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74951 | 0.74951 | 0.74951 | 0.0 | 88.56 Neigh | 0.014037 | 0.014037 | 0.014037 | 0.0 | 1.66 Comm | 0.020014 | 0.020014 | 0.020014 | 0.0 | 2.36 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00059223 | 0.00059223 | 0.00059223 | 0.0 | 0.07 Other | | 0.0621 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28006 ave 28006 max 28006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28006 Ave neighs/atom = 241.431 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 : 706756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706756 -515.77539 -515.77539 -92.298767 394.74609 -464.85537 -206.78702 -515.77539 0 706800 -515.77573 -515.77573 9.7488953 26.592643 11.428242 -8.7741991 -515.77573 0 706900 -515.77575 -515.77575 0.60906378 3.3137612 0.88140717 -2.367977 -515.77575 0 707000 -515.77575 -515.77575 0.063433574 -0.29113923 0.17110511 0.31033485 -515.77575 0 707100 -515.77575 -515.77575 0.00052244926 0.013722956 -0.0022775929 -0.0098780149 -515.77575 0 707200 -515.77575 -515.77575 -8.6960946e-07 -1.0653319e-06 7.3235524e-07 -2.2758517e-06 -515.77575 0 707299 -515.77575 -515.77575 5.3150644e-09 1.7728196e-08 5.68927e-09 -7.4722729e-09 -515.77575 0 Loop time of 0.959933 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 = -515.775390024 -515.775752629 -515.775752629 Force two-norm initial, final = 0.515806 1.9459e-11 Force max component initial, final = 0.367182 1.39993e-11 Final line search alpha, max atom move = 1 1.39993e-11 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82148 | 0.82148 | 0.82148 | 0.0 | 85.58 Neigh | 0.045354 | 0.045354 | 0.045354 | 0.0 | 4.72 Comm | 0.023808 | 0.023808 | 0.023808 | 0.0 | 2.48 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.07 Other | | 0.0685 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28038 ave 28038 max 28038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28038 Ave neighs/atom = 241.707 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 : 707299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707299 -515.8207 -515.8207 -72.059758 489.30773 -511.29252 -194.19449 -515.8207 0 707300 -515.8208 -515.8208 108.31199 127.9774 67.216267 129.74231 -515.8208 0 707400 -515.82101 -515.82101 -1.5730175 -2.1499348 -1.7684558 -0.80066207 -515.82101 0 707500 -515.82101 -515.82101 0.22908124 -0.45665209 1.1590665 -0.015170724 -515.82101 0 707600 -515.82101 -515.82101 0.091586781 0.11258732 0.1104554 0.051717623 -515.82101 0 707700 -515.82101 -515.82101 4.0427449e-05 -0.00060977389 5.2478855e-05 0.00067857738 -515.82101 0 707800 -515.82101 -515.82101 1.2865332e-07 1.3482512e-07 1.067246e-07 1.4441026e-07 -515.82101 0 707890 -515.82101 -515.82101 -2.8687862e-09 -6.950422e-09 -4.5151721e-09 2.8592356e-09 -515.82101 0 Loop time of 0.995268 on 1 procs for 591 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.820697966 -515.821014365 -515.821014365 Force two-norm initial, final = 0.584109 1.00532e-11 Force max component initial, final = 0.403832 5.48791e-12 Final line search alpha, max atom move = 1 5.48791e-12 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87608 | 0.87608 | 0.87608 | 0.0 | 88.03 Neigh | 0.020974 | 0.020974 | 0.020974 | 0.0 | 2.11 Comm | 0.023892 | 0.023892 | 0.023892 | 0.0 | 2.40 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.07 Other | | 0.0735 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28030 ave 28030 max 28030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28030 Ave neighs/atom = 241.638 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707890 -515.85165 -515.85165 -41.14079 547.78496 -535.97425 -135.23308 -515.85165 0 707900 -515.85184 -515.85184 -76.159907 -110.04745 -7.2574455 -111.17483 -515.85184 0 708000 -515.85186 -515.85186 4.0820154 3.935146 5.3721194 2.9387809 -515.85186 0 708100 -515.85186 -515.85186 2.6781445 2.3254345 2.3478998 3.3610992 -515.85186 0 708200 -515.85186 -515.85186 0.40449424 0.34087579 -0.0013803608 0.8739873 -515.85186 0 708300 -515.85186 -515.85186 0.0063648732 0.011985415 0.0041715612 0.0029376437 -515.85186 0 708400 -515.85186 -515.85186 0.00076369301 -0.0068547154 0.0061631484 0.002982646 -515.85186 0 708438 -515.85186 -515.85186 -2.0116881e-05 -9.7385695e-06 7.0014141e-05 -0.00012062621 -515.85186 0 Loop time of 0.93353 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 = -515.851648586 -515.851861114 -515.851861114 Force two-norm initial, final = 0.616409 1.13225e-07 Force max component initial, final = 0.432628 9.52698e-08 Final line search alpha, max atom move = 1 9.52698e-08 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83029 | 0.83029 | 0.83029 | 0.0 | 88.94 Neigh | 0.010422 | 0.010422 | 0.010422 | 0.0 | 1.12 Comm | 0.022155 | 0.022155 | 0.022155 | 0.0 | 2.37 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.07 Other | | 0.06989 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28042 ave 28042 max 28042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28042 Ave neighs/atom = 241.741 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 708438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708438 -515.85907 -515.85907 -3.1169486 559.10242 -535.89581 -32.55746 -515.85907 0 708500 -515.8592 -515.8592 0.78756267 -0.7465973 0.57353902 2.5357463 -515.8592 0 708600 -515.8592 -515.8592 -0.028020089 -0.38643472 0.022910287 0.27946417 -515.8592 0 708700 -515.8592 -515.8592 -0.069117379 -0.059894922 -0.14781775 0.00036053698 -515.8592 0 708800 -515.8592 -515.8592 -0.021022299 -0.034839349 -0.025592282 -0.0026352657 -515.8592 0 708900 -515.8592 -515.8592 0.00014081618 0.00014618999 0.00022672517 4.9533386e-05 -515.8592 0 709000 -515.8592 -515.8592 -4.012809e-06 -4.1169688e-06 -5.415612e-06 -2.5058462e-06 -515.8592 0 709019 -515.8592 -515.8592 6.4667959e-08 -7.5004278e-07 4.1408755e-07 5.299591e-07 -515.8592 0 Loop time of 0.932953 on 1 procs for 581 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.859069815 -515.859197224 -515.859197224 Force two-norm initial, final = 0.612332 8.00242e-10 Force max component initial, final = 0.44155 5.92176e-10 Final line search alpha, max atom move = 1 5.92176e-10 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8393 | 0.8393 | 0.8393 | 0.0 | 89.96 Neigh | 0.0028007 | 0.0028007 | 0.0028007 | 0.0 | 0.30 Comm | 0.021643 | 0.021643 | 0.021643 | 0.0 | 2.32 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.07 Other | | 0.06846 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28040 ave 28040 max 28040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28040 Ave neighs/atom = 241.724 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 709019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709019 -515.83483 -515.83483 38.498669 518.46452 -509.70302 106.73451 -515.83483 0 709100 -515.835 -515.835 -0.70853181 -0.32621613 -0.95667545 -0.84270386 -515.835 0 709200 -515.835 -515.835 -0.4719307 -0.43139101 -0.94167786 -0.04272324 -515.835 0 709300 -515.835 -515.835 0.051712434 0.10903062 0.058184513 -0.012077832 -515.835 0 709400 -515.835 -515.835 -0.022634235 -0.034130876 -0.011187588 -0.022584241 -515.835 0 709462 -515.835 -515.835 -0.00018198898 -0.00065754339 -0.0016936136 0.00180519 -515.835 0 Loop time of 0.757166 on 1 procs for 443 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.834831904 -515.8350033 -515.8350033 Force two-norm initial, final = 0.581773 2.2689e-06 Force max component initial, final = 0.409454 1.42562e-06 Final line search alpha, max atom move = 1 1.42562e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66666 | 0.66666 | 0.66666 | 0.0 | 88.05 Neigh | 0.015545 | 0.015545 | 0.015545 | 0.0 | 2.05 Comm | 0.018277 | 0.018277 | 0.018277 | 0.0 | 2.41 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.07 Other | | 0.0561 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28029 ave 28029 max 28029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28029 Ave neighs/atom = 241.629 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 : 709462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709462 -515.77296 -515.77296 81.167761 429.27688 -458.21953 272.44593 -515.77296 0 709500 -515.7734 -515.7734 -11.990875 -9.9543009 -4.3219787 -21.696346 -515.7734 0 709600 -515.77342 -515.77342 0.22255386 2.6129227 0.3534288 -2.2986899 -515.77342 0 709680 -515.77342 -515.77342 -0.022051937 -0.082680843 -0.14422435 0.16074938 -515.77342 0 Loop time of 0.406766 on 1 procs for 218 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.772957079 -515.773419812 -515.773419812 Force two-norm initial, final = 0.548721 0.0002026 Force max component initial, final = 0.361887 0.000126949 Final line search alpha, max atom move = 1 0.000126949 Iterations, force evaluations = 218 436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33997 | 0.33997 | 0.33997 | 0.0 | 83.58 Neigh | 0.026946 | 0.026946 | 0.026946 | 0.0 | 6.62 Comm | 0.010613 | 0.010613 | 0.010613 | 0.0 | 2.61 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.01 Modify | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.07 Other | | 0.02892 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28025 ave 28025 max 28025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28025 Ave neighs/atom = 241.595 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 : 709680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709680 -515.67057 -515.67057 123.86085 303.23337 -384.79309 453.14226 -515.67057 0 709700 -515.67155 -515.67155 -16.087972 5.1554007 -21.081553 -32.337763 -515.67155 0 709800 -515.67166 -515.67166 -2.5412655 -2.5314869 -11.574067 6.481757 -515.67166 0 709900 -515.67166 -515.67166 -0.67068053 -2.6640287 1.9432671 -1.2912799 -515.67166 0 710000 -515.67166 -515.67166 2.27658 4.306461 0.50569068 2.0175883 -515.67166 0 710100 -515.67166 -515.67166 0.26859918 0.2398103 -0.053235306 0.61922255 -515.67166 0 710200 -515.67166 -515.67166 0.018225038 0.02348242 0.01105465 0.020138044 -515.67166 0 710300 -515.67166 -515.67166 0.0023692257 -0.0077838324 0.011700719 0.00319079 -515.67166 0 710316 -515.67166 -515.67166 0.0039762853 0.0061063727 0.013664383 -0.0078419002 -515.67166 0 Loop time of 1.16007 on 1 procs for 636 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.670566192 -515.671664487 -515.671664487 Force two-norm initial, final = 0.548799 1.40484e-05 Force max component initial, final = 0.357903 1.07956e-05 Final line search alpha, max atom move = 1 1.07956e-05 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98115 | 0.98115 | 0.98115 | 0.0 | 84.58 Neigh | 0.063817 | 0.063817 | 0.063817 | 0.0 | 5.50 Comm | 0.029809 | 0.029809 | 0.029809 | 0.0 | 2.57 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.06 Other | | 0.08437 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28015 ave 28015 max 28015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28015 Ave neighs/atom = 241.509 Neighbor list builds = 89 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 : 710316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710316 -515.52851 -515.52851 167.39763 159.26809 -294.37972 637.30452 -515.52851 0 710400 -515.53062 -515.53062 19.044746 23.939971 20.517677 12.676589 -515.53062 0 710500 -515.53064 -515.53064 0.42879132 3.1578808 -1.2778344 -0.59367247 -515.53064 0 710600 -515.53064 -515.53064 0.68236405 0.83315152 0.89293124 0.32100938 -515.53064 0 710700 -515.53064 -515.53064 -0.060115429 -0.095768856 -0.07169298 -0.012884451 -515.53064 0 710800 -515.53064 -515.53064 -0.00062425238 -0.00019512317 -0.00056384048 -0.0011137935 -515.53064 0 710900 -515.53064 -515.53064 -2.0226326e-05 -1.6027063e-09 -5.0782764e-05 -9.8946123e-06 -515.53064 0 710922 -515.53064 -515.53064 -1.8250655e-05 -2.518004e-05 -1.7130393e-05 -1.2441532e-05 -515.53064 0 Loop time of 1.05257 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 = -515.528508465 -515.53063737 -515.53063737 Force two-norm initial, final = 0.607036 2.61309e-08 Force max component initial, final = 0.50342 1.98937e-08 Final line search alpha, max atom move = 1 1.98937e-08 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90749 | 0.90749 | 0.90749 | 0.0 | 86.22 Neigh | 0.04141 | 0.04141 | 0.04141 | 0.0 | 3.93 Comm | 0.02632 | 0.02632 | 0.02632 | 0.0 | 2.50 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.07 Other | | 0.07653 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28004 ave 28004 max 28004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28004 Ave neighs/atom = 241.414 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 : 710922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710922 -515.35158 -515.35158 214.32369 20.241262 -194.45888 817.18869 -515.35158 0 711000 -515.35511 -515.35511 64.294342 1.4772566 100.39428 91.011488 -515.35511 0 711100 -515.35512 -515.35512 0.23426027 0.31425731 0.49915336 -0.11062986 -515.35512 0 711200 -515.35513 -515.35513 0.3330207 0.30509234 1.0990783 -0.40510853 -515.35513 0 711300 -515.35513 -515.35513 0.17104837 0.33319617 0.26107023 -0.081121299 -515.35513 0 711400 -515.35513 -515.35513 0.0030739029 0.0011208314 0.0045100934 0.0035907839 -515.35513 0 711500 -515.35513 -515.35513 5.1440899e-06 -3.4387945e-05 -2.5000065e-05 7.482028e-05 -515.35513 0 711567 -515.35513 -515.35513 6.504043e-06 -1.389184e-06 1.9207956e-05 1.6933568e-06 -515.35513 0 Loop time of 1.11902 on 1 procs for 645 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.351575309 -515.355125254 -515.355125254 Force two-norm initial, final = 0.716494 1.69968e-08 Force max component initial, final = 0.645628 1.51795e-08 Final line search alpha, max atom move = 1 1.51795e-08 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97359 | 0.97359 | 0.97359 | 0.0 | 87.00 Neigh | 0.034846 | 0.034846 | 0.034846 | 0.0 | 3.11 Comm | 0.027426 | 0.027426 | 0.027426 | 0.0 | 2.45 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.07 Other | | 0.08226 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28000 ave 28000 max 28000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28000 Ave neighs/atom = 241.379 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 : 711567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711567 -515.1483 -515.1483 269.49422 -88.726897 -92.553838 989.76339 -515.1483 0 711600 -515.15323 -515.15323 -16.572011 -23.62969 -13.79586 -12.290482 -515.15323 0 711700 -515.15361 -515.15361 2.2664641 7.3100569 0.44894811 -0.9596126 -515.15361 0 711800 -515.15361 -515.15361 0.48768408 2.1798074 -1.1333335 0.4165784 -515.15361 0 711900 -515.15361 -515.15361 0.60161713 -0.087778162 -0.21897897 2.1116085 -515.15361 0 712000 -515.15361 -515.15361 -0.049116833 0.55519001 0.22721852 -0.92975902 -515.15361 0 712100 -515.15361 -515.15361 0.0012383051 0.00074458603 -0.0084838005 0.01145413 -515.15361 0 712200 -515.15361 -515.15361 -0.0058062511 -0.0018521063 -0.0083489655 -0.0072176814 -515.15361 0 712300 -515.15361 -515.15361 -6.3504546e-05 -0.0014152818 -0.0011512512 0.0023760193 -515.15361 0 712364 -515.15361 -515.15361 -1.0523296e-06 9.013783e-07 -7.297679e-07 -3.3285993e-06 -515.15361 0 Loop time of 1.34477 on 1 procs for 797 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.14829566 -515.15361487 -515.15361487 Force two-norm initial, final = 0.851318 2.82678e-09 Force max component initial, final = 0.782166 2.63017e-09 Final line search alpha, max atom move = 1 2.63017e-09 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1664 | 1.1664 | 1.1664 | 0.0 | 86.74 Neigh | 0.047134 | 0.047134 | 0.047134 | 0.0 | 3.50 Comm | 0.033016 | 0.033016 | 0.033016 | 0.0 | 2.46 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.0014145 | 0.0014145 | 0.0014145 | 0.0 | 0.11 Other | | 0.09659 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27988 ave 27988 max 27988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27988 Ave neighs/atom = 241.276 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 : 712364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712364 -514.93042 -514.93042 336.75782 -145.91412 2.1871823 1154.0004 -514.93042 0 712400 -514.9373 -514.9373 -158.3389 -83.543159 -84.624606 -306.84892 -514.9373 0 712500 -514.93776 -514.93776 -4.7209594 -5.6287641 -12.490508 3.9563933 -514.93776 0 712600 -514.93777 -514.93777 2.3984694 0.91179921 2.9350381 3.3485708 -514.93777 0 712700 -514.93778 -514.93778 1.5825747 1.5287544 -0.33634381 3.5553136 -514.93778 0 712800 -514.93778 -514.93778 0.0023723136 -0.0030508587 0.0022169875 0.0079508121 -514.93778 0 712843 -514.93778 -514.93778 0.00015497224 -0.013761258 0.0082913088 0.0059348658 -514.93778 0 Loop time of 0.858392 on 1 procs for 479 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.930418799 -514.937775736 -514.937775736 Force two-norm initial, final = 0.988058 1.5972e-05 Force max component initial, final = 0.912265 1.08858e-05 Final line search alpha, max atom move = 1 1.08858e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71012 | 0.71012 | 0.71012 | 0.0 | 82.73 Neigh | 0.065828 | 0.065828 | 0.065828 | 0.0 | 7.67 Comm | 0.022444 | 0.022444 | 0.022444 | 0.0 | 2.61 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 0.07 Other | | 0.05931 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27980 ave 27980 max 27980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27980 Ave neighs/atom = 241.207 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 : 712843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712843 -514.71193 -514.71193 409.24727 -143.6811 80.138218 1291.2847 -514.71193 0 712900 -514.72089 -514.72089 116.0194 1.2420261 123.23934 223.57684 -514.72089 0 713000 -514.7213 -514.7213 -14.719688 -18.810239 -5.0002714 -20.348553 -514.7213 0 713100 -514.72133 -514.72133 -1.6862084 -6.5872101 2.0043404 -0.47575542 -514.72133 0 713200 -514.72133 -514.72133 2.0536895 -2.7603522 2.4635359 6.4578847 -514.72133 0 713300 -514.72133 -514.72133 0.012792262 -0.26305187 0.24807321 0.053355444 -514.72133 0 713400 -514.72133 -514.72133 -0.0092344901 -0.013628897 -0.0071456148 -0.0069289585 -514.72133 0 713500 -514.72133 -514.72133 5.2120099e-05 5.2235749e-05 2.6721608e-05 7.7402938e-05 -514.72133 0 713600 -514.72133 -514.72133 -1.5013638e-08 7.2450762e-09 1.7962428e-08 -7.024842e-08 -514.72133 0 713643 -514.72133 -514.72133 2.4867507e-08 3.7396555e-08 3.7330605e-08 -1.2463959e-10 -514.72133 0 Loop time of 1.44574 on 1 procs for 800 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.711932243 -514.721328042 -514.721328042 Force two-norm initial, final = 1.10035 4.75533e-11 Force max component initial, final = 1.02127 2.96003e-11 Final line search alpha, max atom move = 1 2.96003e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2034 | 1.2034 | 1.2034 | 0.0 | 83.24 Neigh | 0.10216 | 0.10216 | 0.10216 | 0.0 | 7.07 Comm | 0.037734 | 0.037734 | 0.037734 | 0.0 | 2.61 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00092053 | 0.00092053 | 0.00092053 | 0.0 | 0.06 Other | | 0.1014 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27920 ave 27920 max 27920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27920 Ave neighs/atom = 240.69 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 : 713643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713643 -514.70246 -514.70246 45.937721 14.585548 -28.006333 151.23395 -514.70246 0 713700 -514.70255 -514.70255 -1.2805094 -0.86704032 1.8623781 -4.836866 -514.70255 0 713800 -514.70255 -514.70255 0.13410549 0.28355042 -0.11809644 0.2368625 -514.70255 0 713900 -514.70255 -514.70255 -0.0056917139 -0.0046446541 -0.0067838736 -0.0056466141 -514.70255 0 714000 -514.70255 -514.70255 3.6101889e-06 0.00041141961 0.00057051476 -0.0009711038 -514.70255 0 714100 -514.70255 -514.70255 4.1105724e-09 -8.4133662e-09 -1.7398213e-08 3.8143296e-08 -514.70255 0 714148 -514.70255 -514.70255 1.2377209e-08 1.0392102e-08 1.9932204e-08 6.8073224e-09 -514.70255 0 Loop time of 0.854267 on 1 procs for 505 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.70245943 -514.702552687 -514.702552687 Force two-norm initial, final = 0.126752 1.98058e-11 Force max component initial, final = 0.119682 1.57749e-11 Final line search alpha, max atom move = 1 1.57749e-11 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75713 | 0.75713 | 0.75713 | 0.0 | 88.63 Neigh | 0.012955 | 0.012955 | 0.012955 | 0.0 | 1.52 Comm | 0.020275 | 0.020275 | 0.020275 | 0.0 | 2.37 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.07 Other | | 0.0632 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27940 ave 27940 max 27940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27940 Ave neighs/atom = 240.862 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 : 714148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714148 -514.48728 -514.48728 486.9736 -75.563984 144.68067 1391.8041 -514.48728 0 714200 -514.49833 -514.49833 -132.42746 -117.8236 -116.68878 -162.76999 -514.49833 0 714300 -514.49866 -514.49866 -14.499182 -11.716608 -25.676406 -6.1045315 -514.49866 0 714400 -514.49866 -514.49866 -5.7851628 -4.2620088 -6.1030147 -6.9904648 -514.49866 0 714500 -514.49866 -514.49866 -0.12919815 -0.99454768 0.61910836 -0.012155141 -514.49866 0 714600 -514.49866 -514.49866 0.011242989 0.013567638 0.025828648 -0.0056673179 -514.49866 0 714700 -514.49866 -514.49866 -4.7572525e-05 0.0014743281 -0.0029572718 0.0013402261 -514.49866 0 714800 -514.49866 -514.49866 -5.6651224e-05 -2.4450982e-05 -8.0449168e-05 -6.5053522e-05 -514.49866 0 714900 -514.49866 -514.49866 1.7956e-06 1.9556263e-06 1.440626e-06 1.9905478e-06 -514.49866 0 714975 -514.49866 -514.49866 1.5453479e-08 1.1879183e-08 1.1309823e-08 2.317143e-08 -514.49866 0 Loop time of 1.41459 on 1 procs for 827 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.487277681 -514.498662423 -514.498662423 Force two-norm initial, final = 1.17987 2.46731e-11 Force max component initial, final = 1.10151 1.83393e-11 Final line search alpha, max atom move = 1 1.83393e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2227 | 1.2227 | 1.2227 | 0.0 | 86.43 Neigh | 0.05429 | 0.05429 | 0.05429 | 0.0 | 3.84 Comm | 0.03506 | 0.03506 | 0.03506 | 0.0 | 2.48 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.00091553 | 0.00091553 | 0.00091553 | 0.0 | 0.06 Other | | 0.1014 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27910 ave 27910 max 27910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27910 Ave neighs/atom = 240.603 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 : 714975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714975 -514.30832 -514.30832 526.3587 13.641207 177.99234 1387.4426 -514.30832 0 715000 -514.31814 -514.31814 4.2357093 -32.19685 -53.106299 98.010276 -514.31814 0 715100 -514.32024 -514.32024 -3.235576 3.0223743 -5.1262356 -7.6028666 -514.32024 0 715200 -514.32026 -514.32026 -3.7812831 -3.3704245 -3.7745201 -4.1989048 -514.32026 0 715300 -514.32026 -514.32026 0.41002923 -0.42730311 0.3035416 1.3538492 -514.32026 0 715400 -514.32026 -514.32026 0.057817718 0.082664789 0.0087989736 0.081989391 -514.32026 0 715464 -514.32026 -514.32026 0.0072637655 0.0016343269 0.013795874 0.0063610954 -514.32026 0 Loop time of 0.881948 on 1 procs for 489 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.30831801 -514.320258847 -514.320258847 Force two-norm initial, final = 1.17425 1.22269e-05 Force max component initial, final = 1.09892 1.09348e-05 Final line search alpha, max atom move = 1 1.09348e-05 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72466 | 0.72466 | 0.72466 | 0.0 | 82.17 Neigh | 0.072595 | 0.072595 | 0.072595 | 0.0 | 8.23 Comm | 0.023542 | 0.023542 | 0.023542 | 0.0 | 2.67 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.07 Other | | 0.06046 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27841 ave 27841 max 27841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27841 Ave neighs/atom = 240.009 Neighbor list builds = 103 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 715464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715464 -514.16329 -514.16329 540.41292 123.4088 190.97003 1306.8599 -514.16329 0 715500 -514.17353 -514.17353 405.0824 476.92516 137.31566 601.00639 -514.17353 0 715600 -514.17458 -514.17458 -4.7717225 -12.008224 -1.3882108 -0.91873266 -514.17458 0 715700 -514.17461 -514.17461 -0.41523014 -0.86104166 -1.214436 0.82978721 -514.17461 0 715800 -514.17461 -514.17461 -0.18040346 -0.98041709 0.35195984 0.087246874 -514.17461 0 715900 -514.17461 -514.17461 0.018244865 -0.104086 -0.082173211 0.24099381 -514.17461 0 716000 -514.17461 -514.17461 0.033634043 0.060248312 -0.064995347 0.10564916 -514.17461 0 716077 -514.17461 -514.17461 -0.00031867314 -0.0016098373 -0.006432077 0.0070858949 -514.17461 0 Loop time of 1.13435 on 1 procs for 613 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.163289551 -514.174606982 -514.174606982 Force two-norm initial, final = 1.11011 1.06194e-05 Force max component initial, final = 1.03602 5.61827e-06 Final line search alpha, max atom move = 1 5.61827e-06 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94755 | 0.94755 | 0.94755 | 0.0 | 83.53 Neigh | 0.07534 | 0.07534 | 0.07534 | 0.0 | 6.64 Comm | 0.029543 | 0.029543 | 0.029543 | 0.0 | 2.60 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.07 Other | | 0.08099 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27782 ave 27782 max 27782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27782 Ave neighs/atom = 239.5 Neighbor list builds = 107 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 : 716077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716077 -514.05501 -514.05501 528.20618 233.64593 189.24069 1161.7319 -514.05501 0 716100 -514.06259 -514.06259 -1.2788743 -14.346935 -19.154595 29.664907 -514.06259 0 716200 -514.06461 -514.06461 20.209347 15.971875 42.092435 2.5637315 -514.06461 0 716300 -514.06461 -514.06461 8.9330912 10.125271 6.6627189 10.011283 -514.06461 0 716400 -514.06462 -514.06462 0.25293363 1.2286617 0.00039660763 -0.47025742 -514.06462 0 716500 -514.06462 -514.06462 -0.0161593 -0.019926923 -0.003621143 -0.024929833 -514.06462 0 716600 -514.06462 -514.06462 -0.0018448989 -0.0015657186 -0.0017499532 -0.0022190248 -514.06462 0 716700 -514.06462 -514.06462 -0.00010967544 -0.00052658205 7.6005968e-05 0.00012154976 -514.06462 0 716753 -514.06462 -514.06462 8.6863526e-06 8.560205e-06 2.5348336e-05 -7.8494835e-06 -514.06462 0 Loop time of 1.19809 on 1 procs for 676 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.055012736 -514.064616163 -514.064616163 Force two-norm initial, final = 1.00037 2.78913e-08 Force max component initial, final = 0.921873 2.01325e-08 Final line search alpha, max atom move = 1 2.01325e-08 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0174 | 1.0174 | 1.0174 | 0.0 | 84.92 Neigh | 0.064325 | 0.064325 | 0.064325 | 0.0 | 5.37 Comm | 0.030285 | 0.030285 | 0.030285 | 0.0 | 2.53 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.06 Other | | 0.08511 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27723 ave 27723 max 27723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27723 Ave neighs/atom = 238.991 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 : 716753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716753 -513.98183 -513.98183 475.43484 300.73135 168.07113 957.50204 -513.98183 0 716800 -513.98833 -513.98833 71.023632 58.601003 61.846271 92.623623 -513.98833 0 716900 -513.98879 -513.98879 2.7364827 1.6874666 3.4916459 3.0303354 -513.98879 0 717000 -513.98879 -513.98879 1.5586254 2.2715161 0.41580887 1.9885511 -513.98879 0 717100 -513.98879 -513.98879 0.36554951 -0.8784589 1.5756451 0.39946234 -513.98879 0 717200 -513.98879 -513.98879 0.48034607 -0.36592188 1.9101261 -0.103166 -513.98879 0 717300 -513.98879 -513.98879 0.012236859 0.0062503852 0.015830855 0.014629335 -513.98879 0 717400 -513.98879 -513.98879 0.012789592 0.033840564 0.0027513256 0.001776887 -513.98879 0 717500 -513.98879 -513.98879 -1.4551718e-05 0.00028249907 0.00020273929 -0.00052889352 -513.98879 0 717582 -513.98879 -513.98879 -2.2064207e-06 -3.6371322e-06 -9.7261867e-07 -2.0095113e-06 -513.98879 0 Loop time of 1.45829 on 1 procs for 829 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.981834556 -513.988792283 -513.988792283 Force two-norm initial, final = 0.844493 3.39839e-09 Force max component initial, final = 0.760564 2.89136e-09 Final line search alpha, max atom move = 1 2.89136e-09 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2615 | 1.2615 | 1.2615 | 0.0 | 86.51 Neigh | 0.053397 | 0.053397 | 0.053397 | 0.0 | 3.66 Comm | 0.035908 | 0.035908 | 0.035908 | 0.0 | 2.46 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00095367 | 0.00095367 | 0.00095367 | 0.0 | 0.07 Other | | 0.1063 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27707 ave 27707 max 27707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27707 Ave neighs/atom = 238.853 Neighbor list builds = 78 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 717582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717582 -513.93812 -513.93812 372.97058 291.32703 126.35737 701.22735 -513.93812 0 717600 -513.94081 -513.94081 34.705256 -415.16847 146.13719 373.14704 -513.94081 0 717700 -513.942 -513.942 -19.372055 48.971893 -24.503827 -82.584232 -513.942 0 717800 -513.94205 -513.94205 -4.5396185 -6.4481902 2.3167487 -9.4874141 -513.94205 0 717900 -513.94205 -513.94205 -0.083522082 -0.6984841 -0.22877297 0.67669083 -513.94205 0 718000 -513.94205 -513.94205 0.34186958 0.44927274 0.26737648 0.30895952 -513.94205 0 718100 -513.94205 -513.94205 0.028465584 0.037754931 0.015315816 0.032326005 -513.94205 0 718110 -513.94205 -513.94205 0.001739176 -0.02217962 0.0062293637 0.021167784 -513.94205 0 Loop time of 0.992788 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 = -513.938120435 -513.942046473 -513.942046473 Force two-norm initial, final = 0.636301 2.57511e-05 Force max component initial, final = 0.557507 1.76444e-05 Final line search alpha, max atom move = 1 1.76444e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82222 | 0.82222 | 0.82222 | 0.0 | 82.82 Neigh | 0.073499 | 0.073499 | 0.073499 | 0.0 | 7.40 Comm | 0.025871 | 0.025871 | 0.025871 | 0.0 | 2.61 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.06 Other | | 0.07042 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27667 ave 27667 max 27667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27667 Ave neighs/atom = 238.509 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 : 718110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718110 -513.91678 -513.91678 227.70679 203.51735 70.593213 409.0098 -513.91678 0 718200 -513.9181 -513.9181 6.9716173 54.753812 -1.3129863 -32.525974 -513.9181 0 718300 -513.91818 -513.91818 13.97815 6.8065942 -15.736504 50.864359 -513.91818 0 718400 -513.91819 -513.91819 0.17036631 -1.9895509 2.4028647 0.097785152 -513.91819 0 718500 -513.91819 -513.91819 -0.74704799 -1.6034803 0.39371168 -1.0313754 -513.91819 0 718600 -513.91819 -513.91819 0.41959052 0.22769879 0.51274588 0.51832688 -513.91819 0 718700 -513.91819 -513.91819 -0.20087962 -0.21616341 -0.33592008 -0.050555366 -513.91819 0 718800 -513.91819 -513.91819 -0.023690362 0.0069536091 -0.0075826108 -0.070442085 -513.91819 0 718900 -513.91819 -513.91819 0.01006515 0.0085351434 0.012199186 0.0094611222 -513.91819 0 718938 -513.91819 -513.91819 -4.0693811e-05 0.00011844953 -4.3498118e-05 -0.00019703284 -513.91819 0 Loop time of 1.51025 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 = -513.916779521 -513.918188522 -513.918188522 Force two-norm initial, final = 0.381278 2.12787e-07 Force max component initial, final = 0.325413 1.56775e-07 Final line search alpha, max atom move = 1 1.56775e-07 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2741 | 1.2741 | 1.2741 | 0.0 | 84.37 Neigh | 0.086126 | 0.086126 | 0.086126 | 0.0 | 5.70 Comm | 0.038655 | 0.038655 | 0.038655 | 0.0 | 2.56 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.0010233 | 0.0010233 | 0.0010233 | 0.0 | 0.07 Other | | 0.1101 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27653 ave 27653 max 27653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27653 Ave neighs/atom = 238.388 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 : 718938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718938 -513.91254 -513.91254 57.561884 63.535791 8.0316149 101.11825 -513.91254 0 719000 -513.91267 -513.91267 1.8536907 0.72049357 6.2975315 -1.456953 -513.91267 0 719100 -513.91268 -513.91268 5.4079339 4.2493537 8.3583645 3.6160834 -513.91268 0 719200 -513.91268 -513.91268 -3.059342 -3.0440752 -1.9996275 -4.1343232 -513.91268 0 719300 -513.91268 -513.91268 -0.35182971 1.2406142 -0.4955693 -1.8005341 -513.91268 0 719400 -513.91268 -513.91268 0.38860612 0.65134258 0.15858405 0.35589174 -513.91268 0 719500 -513.91268 -513.91268 -0.044284938 -0.13092091 -0.018713991 0.016780081 -513.91268 0 719600 -513.91268 -513.91268 -0.047408037 -0.057661261 -0.050334209 -0.034228642 -513.91268 0 719700 -513.91268 -513.91268 3.22712e-05 -4.7831057e-05 -1.8349109e-05 0.00016299377 -513.91268 0 719800 -513.91268 -513.91268 1.4067645e-05 0.0001093584 -1.8235146e-05 -4.8920318e-05 -513.91268 0 719900 -513.91268 -513.91268 -1.327607e-09 -5.4925993e-08 1.2873443e-08 3.8069729e-08 -513.91268 0 719970 -513.91268 -513.91268 6.5551829e-09 5.0904386e-09 6.2191857e-09 8.3559243e-09 -513.91268 0 Loop time of 1.72933 on 1 procs for 1032 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.912541171 -513.912682304 -513.912682304 Force two-norm initial, final = 0.100293 1.46376e-11 Force max component initial, final = 0.0804855 6.65107e-12 Final line search alpha, max atom move = 1 6.65107e-12 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5334 | 1.5334 | 1.5334 | 0.0 | 88.67 Neigh | 0.02534 | 0.02534 | 0.02534 | 0.0 | 1.47 Comm | 0.041102 | 0.041102 | 0.041102 | 0.0 | 2.38 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.01 Modify | 0.0012169 | 0.0012169 | 0.0012169 | 0.0 | 0.07 Other | | 0.1281 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27651 ave 27651 max 27651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27651 Ave neighs/atom = 238.371 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 : 719970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719970 -513.92387 -513.92387 -118.69882 -92.373709 -56.018433 -207.70433 -513.92387 0 720000 -513.92415 -513.92415 31.302509 9.8889087 29.771737 54.24688 -513.92415 0 720100 -513.92427 -513.92427 -8.6378066 -34.112946 11.639028 -3.4395023 -513.92427 0 720200 -513.92428 -513.92428 -1.2549776 -1.5349868 -2.8529848 0.62303881 -513.92428 0 720300 -513.92428 -513.92428 -1.3687587 0.16999162 -1.690804 -2.5854638 -513.92428 0 720400 -513.92428 -513.92428 -0.34423881 0.86440248 -0.51986455 -1.3772543 -513.92428 0 720500 -513.92428 -513.92428 0.24986894 -0.031762382 0.26724963 0.51411956 -513.92428 0 720600 -513.92428 -513.92428 -0.013216384 -0.0020581735 -0.022026011 -0.015564968 -513.92428 0 720700 -513.92428 -513.92428 0.00038466281 -0.0061334208 -0.0045943819 0.011881791 -513.92428 0 720800 -513.92428 -513.92428 1.5195452e-05 -0.00012458382 0.00014360468 2.6565487e-05 -513.92428 0 720900 -513.92428 -513.92428 1.67021e-08 2.5400462e-08 2.1251466e-08 3.4543721e-09 -513.92428 0 720997 -513.92428 -513.92428 -3.4828012e-08 -1.6132172e-08 -4.7736723e-08 -4.061514e-08 -513.92428 0 Loop time of 1.79521 on 1 procs for 1027 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.923867147 -513.924281388 -513.924281388 Force two-norm initial, final = 0.193715 5.79346e-11 Force max component initial, final = 0.165341 3.79923e-11 Final line search alpha, max atom move = 1 3.79923e-11 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5492 | 1.5492 | 1.5492 | 0.0 | 86.29 Neigh | 0.069657 | 0.069657 | 0.069657 | 0.0 | 3.88 Comm | 0.044905 | 0.044905 | 0.044905 | 0.0 | 2.50 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.02 Modify | 0.0011699 | 0.0011699 | 0.0011699 | 0.0 | 0.07 Other | | 0.13 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27661 ave 27661 max 27661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27661 Ave neighs/atom = 238.457 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 : 720997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720997 -513.95325 -513.95325 -284.06455 -227.23286 -117.56398 -507.39682 -513.95325 0 721000 -513.95346 -513.95346 498.55909 597.3727 13.417001 884.88758 -513.95346 0 721100 -513.95542 -513.95542 -18.289594 -13.761003 -32.248885 -8.8588935 -513.95542 0 721200 -513.95543 -513.95543 1.3331378 0.9496726 1.9448448 1.1048961 -513.95543 0 721300 -513.95543 -513.95543 -0.79378878 -0.46558275 -1.2646339 -0.65114963 -513.95543 0 721400 -513.95543 -513.95543 0.0010492617 -0.015139267 0.012869624 0.0054174284 -513.95543 0 721500 -513.95543 -513.95543 -4.5345177e-05 -8.4349379e-05 -8.2577538e-05 3.0891385e-05 -513.95543 0 721600 -513.95543 -513.95543 7.5979883e-07 7.050806e-07 6.4219361e-07 9.3212227e-07 -513.95543 0 721698 -513.95543 -513.95543 -1.9275311e-08 -2.2070219e-08 -1.8913068e-08 -1.6842645e-08 -513.95543 0 Loop time of 1.2221 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 = -513.953253773 -513.955430935 -513.955430935 Force two-norm initial, final = 0.468398 3.16505e-11 Force max component initial, final = 0.403818 1.75567e-11 Final line search alpha, max atom move = 1 1.75567e-11 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0596 | 1.0596 | 1.0596 | 0.0 | 86.71 Neigh | 0.043615 | 0.043615 | 0.043615 | 0.0 | 3.57 Comm | 0.029903 | 0.029903 | 0.029903 | 0.0 | 2.45 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.00084639 | 0.00084639 | 0.00084639 | 0.0 | 0.07 Other | | 0.08789 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27677 ave 27677 max 27677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27677 Ave neighs/atom = 238.595 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 : 721698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721698 -514.00648 -514.00648 -422.40685 -307.64116 -172.06761 -787.51179 -514.00648 0 721700 -514.0066 -514.0066 -69.070309 -141.22084 -187.97999 121.9899 -514.0066 0 721800 -514.01149 -514.01149 -3.2668031 0.14650484 15.749774 -25.696688 -514.01149 0 721900 -514.01152 -514.01152 0.19003012 -1.7725957 8.5516184 -6.2089323 -514.01152 0 722000 -514.01152 -514.01152 -0.26222407 0.8757295 1.6754602 -3.3378619 -514.01152 0 722100 -514.01152 -514.01152 -0.0019433384 0.031483564 0.031822595 -0.069136175 -514.01152 0 722200 -514.01152 -514.01152 0.0010640124 0.001164153 0.00083546955 0.0011924147 -514.01152 0 722300 -514.01152 -514.01152 3.8976309e-07 7.6309297e-06 3.5322365e-06 -9.9938769e-06 -514.01152 0 722378 -514.01152 -514.01152 7.1146401e-06 9.787304e-06 9.4890789e-06 2.0675373e-06 -514.01152 0 Loop time of 1.22898 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 = -514.00648333 -514.011524632 -514.011524632 Force two-norm initial, final = 0.712308 1.11973e-08 Force max component initial, final = 0.626413 7.77969e-09 Final line search alpha, max atom move = 1 7.77969e-09 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0421 | 1.0421 | 1.0421 | 0.0 | 84.79 Neigh | 0.067827 | 0.067827 | 0.067827 | 0.0 | 5.52 Comm | 0.031132 | 0.031132 | 0.031132 | 0.0 | 2.53 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.01 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.07 Other | | 0.08696 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27694 ave 27694 max 27694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27694 Ave neighs/atom = 238.741 Neighbor list builds = 98 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 722378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722378 -514.0907 -514.0907 -525.28713 -320.15977 -212.99412 -1042.7075 -514.0907 0 722400 -514.0969 -514.0969 -4.1330037 26.288512 64.384795 -103.07232 -514.0969 0 722500 -514.09893 -514.09893 -12.670783 -19.859645 -9.9646025 -8.1881002 -514.09893 0 722600 -514.09904 -514.09904 5.4082168 -8.2343824 8.3448438 16.114189 -514.09904 0 722700 -514.09905 -514.09905 -1.9543195 -2.2224517 1.7509644 -5.391471 -514.09905 0 722800 -514.09905 -514.09905 -0.018909979 -0.75384551 -0.4240157 1.1211313 -514.09905 0 722900 -514.09905 -514.09905 0.11998738 0.131653 -0.17639134 0.40470048 -514.09905 0 723000 -514.09905 -514.09905 -0.010712033 0.014267878 -0.12973492 0.083330938 -514.09905 0 723100 -514.09905 -514.09905 0.00050448095 0.0010697704 -0.00054872205 0.00099239452 -514.09905 0 723200 -514.09905 -514.09905 -0.00022168551 -0.001413919 -0.0021737549 0.0029226173 -514.09905 0 723261 -514.09905 -514.09905 -2.1418761e-06 1.0128819e-05 -1.0300208e-05 -6.2542399e-06 -514.09905 0 Loop time of 1.60981 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 = -514.090695118 -514.099048434 -514.099048434 Force two-norm initial, final = 0.919825 2.51377e-08 Force max component initial, final = 0.828741 8.17937e-09 Final line search alpha, max atom move = 1 8.17937e-09 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3487 | 1.3487 | 1.3487 | 0.0 | 83.78 Neigh | 0.10639 | 0.10639 | 0.10639 | 0.0 | 6.61 Comm | 0.041297 | 0.041297 | 0.041297 | 0.0 | 2.57 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.02 Modify | 0.0010293 | 0.0010293 | 0.0010293 | 0.0 | 0.06 Other | | 0.1122 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27734 ave 27734 max 27734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27734 Ave neighs/atom = 239.086 Neighbor list builds = 154 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 : 723261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723261 -514.21184 -514.21184 -593.61734 -271.27045 -232.69389 -1276.8877 -514.21184 0 723300 -514.22217 -514.22217 -99.345389 23.00743 -270.34544 -50.698161 -514.22217 0 723400 -514.22323 -514.22323 2.2601687 -1.8700492 -3.2283925 11.878948 -514.22323 0 723500 -514.22328 -514.22328 -4.7745202 -14.347938 -2.1861998 2.2105772 -514.22328 0 723600 -514.22329 -514.22329 -3.358726 -0.32561707 -9.3025145 -0.44804627 -514.22329 0 723700 -514.22329 -514.22329 1.5100327 0.19546602 3.0988714 1.2357606 -514.22329 0 723800 -514.22329 -514.22329 1.0256005 2.5658459 -0.30091609 0.81187187 -514.22329 0 723900 -514.22329 -514.22329 0.15809897 0.69622947 0.17094211 -0.39287468 -514.22329 0 724000 -514.22329 -514.22329 -0.014754357 -0.2200738 -0.088901274 0.264712 -514.22329 0 724100 -514.22329 -514.22329 -0.0010820835 -0.0038312121 0.0016296856 -0.001044724 -514.22329 0 724200 -514.22329 -514.22329 -2.5814164e-06 -3.5841927e-06 -1.9142878e-05 1.4982821e-05 -514.22329 0 724300 -514.22329 -514.22329 -1.5665777e-06 2.9919594e-06 -7.5891218e-06 -1.0257079e-07 -514.22329 0 724328 -514.22329 -514.22329 -2.237658e-09 9.7030513e-08 2.8279592e-08 -1.3202308e-07 -514.22329 0 Loop time of 1.91931 on 1 procs for 1067 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.211836655 -514.22328817 -514.22328817 Force two-norm initial, final = 1.09948 1.13465e-09 Force max component initial, final = 1.01387 2.27953e-10 Final line search alpha, max atom move = 1 2.27953e-10 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6363 | 1.6363 | 1.6363 | 0.0 | 85.25 Neigh | 0.097853 | 0.097853 | 0.097853 | 0.0 | 5.10 Comm | 0.047701 | 0.047701 | 0.047701 | 0.0 | 2.49 Output | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.01 Modify | 0.0012777 | 0.0012777 | 0.0012777 | 0.0 | 0.07 Other | | 0.1359 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27779 ave 27779 max 27779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27779 Ave neighs/atom = 239.474 Neighbor list builds = 141 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 : 724328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724328 -514.37259 -514.37259 -628.69103 -182.01874 -230.5556 -1473.4987 -514.37259 0 724400 -514.38559 -514.38559 8.7551984 25.27087 17.455379 -16.460653 -514.38559 0 724500 -514.38615 -514.38615 0.54521478 -4.5675296 10.76459 -4.5614158 -514.38615 0 724600 -514.38617 -514.38617 1.1199529 -0.75804558 1.3442876 2.7736168 -514.38617 0 724700 -514.38618 -514.38618 -0.64389131 -0.64275751 -0.7366133 -0.55230311 -514.38618 0 724800 -514.38618 -514.38618 0.093838168 0.098769106 0.086266982 0.096478415 -514.38618 0 724900 -514.38618 -514.38618 0.001703368 0.0016447106 0.0017154368 0.0017499565 -514.38618 0 724921 -514.38618 -514.38618 0.0055696266 0.0062372066 0.0047882368 0.0056834364 -514.38618 0 Loop time of 1.12667 on 1 procs for 593 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.372592952 -514.386175728 -514.386175728 Force two-norm initial, final = 1.24692 7.70671e-06 Force max component initial, final = 1.16874 4.94186e-06 Final line search alpha, max atom move = 1 4.94186e-06 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90011 | 0.90011 | 0.90011 | 0.0 | 79.89 Neigh | 0.12035 | 0.12035 | 0.12035 | 0.0 | 10.68 Comm | 0.030511 | 0.030511 | 0.030511 | 0.0 | 2.71 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.06 Other | | 0.07485 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27827 ave 27827 max 27827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27827 Ave neighs/atom = 239.888 Neighbor list builds = 168 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 724921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724921 -514.57056 -514.57056 -631.81647 -83.321 -209.91766 -1602.2108 -514.57056 0 725000 -514.58411 -514.58411 25.485421 93.259567 -78.37807 61.574768 -514.58411 0 725100 -514.58473 -514.58473 -1.2348899 -4.2921436 -4.0144679 4.6019419 -514.58473 0 725200 -514.58474 -514.58474 -4.1655992 -4.604719 -5.8090778 -2.083001 -514.58474 0 725300 -514.58474 -514.58474 -1.8787009 -4.0512407 0.43119649 -2.0160584 -514.58474 0 725400 -514.58474 -514.58474 -2.4648443 -3.5464461 -0.84939237 -2.9986944 -514.58474 0 725500 -514.58474 -514.58474 -1.0097171 -1.0986092 -1.6629174 -0.2676247 -514.58474 0 725600 -514.58474 -514.58474 -0.874493 -0.72998854 -0.51903585 -1.3744546 -514.58474 0 725700 -514.58475 -514.58475 0.011997537 0.056735505 -0.022166266 0.0014233724 -514.58475 0 725800 -514.58475 -514.58475 9.5887713e-05 0.0016100199 -0.0010040664 -0.00031829036 -514.58475 0 725900 -514.58475 -514.58475 6.2351641e-06 3.3376024e-05 2.9196518e-05 -4.386705e-05 -514.58475 0 726000 -514.58475 -514.58475 -4.3827979e-07 -4.4224612e-07 -4.657755e-07 -4.0681776e-07 -514.58475 0 726097 -514.58475 -514.58475 4.0789281e-08 6.1345709e-08 1.6626731e-08 4.4395405e-08 -514.58475 0 Loop time of 2.11777 on 1 procs for 1176 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.570555437 -514.584745026 -514.584745026 Force two-norm initial, final = 1.34338 7.9452e-11 Force max component initial, final = 1.2695 4.85554e-11 Final line search alpha, max atom move = 1 4.85554e-11 Iterations, force evaluations = 1176 2352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8322 | 1.8322 | 1.8322 | 0.0 | 86.52 Neigh | 0.079076 | 0.079076 | 0.079076 | 0.0 | 3.73 Comm | 0.051807 | 0.051807 | 0.051807 | 0.0 | 2.45 Output | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.01 Modify | 0.0013924 | 0.0013924 | 0.0013924 | 0.0 | 0.07 Other | | 0.153 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27882 ave 27882 max 27882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27882 Ave neighs/atom = 240.362 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 : 726097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726097 -514.79738 -514.79738 -597.55283 9.6778195 -165.0182 -1637.3181 -514.79738 0 726100 -514.79959 -514.79959 866.84394 -707.80334 345.12978 2963.2054 -514.79959 0 726200 -514.81003 -514.81003 27.517039 -61.512252 216.89115 -72.827777 -514.81003 0 726300 -514.81055 -514.81055 -17.444265 -23.342761 -8.0204183 -20.969615 -514.81055 0 726400 -514.81056 -514.81056 -0.25301725 -0.23572818 -0.40398317 -0.11934041 -514.81056 0 726500 -514.81056 -514.81056 -0.00041781943 -0.00032338566 0.0042265295 -0.0051566021 -514.81056 0 726568 -514.81056 -514.81056 -4.9992385e-05 -0.00080573553 0.00069652752 -4.0769141e-05 -514.81056 0 Loop time of 0.886514 on 1 procs for 471 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.797378219 -514.810558737 -514.810558737 Force two-norm initial, final = 1.36711 8.46363e-07 Force max component initial, final = 1.29608 6.37193e-07 Final line search alpha, max atom move = 1 6.37193e-07 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71509 | 0.71509 | 0.71509 | 0.0 | 80.66 Neigh | 0.087821 | 0.087821 | 0.087821 | 0.0 | 9.91 Comm | 0.024216 | 0.024216 | 0.024216 | 0.0 | 2.73 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.01 Modify | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.06 Other | | 0.05872 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27914 ave 27914 max 27914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27914 Ave neighs/atom = 240.638 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 : 726568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726568 -515.03958 -515.03958 -528.50374 79.386619 -91.793903 -1573.1039 -515.03958 0 726600 -515.04907 -515.04907 -172.09954 -291.79086 5.5176902 -230.02544 -515.04907 0 726700 -515.05054 -515.05054 -32.429266 -34.125477 -26.934231 -36.228089 -515.05054 0 726800 -515.05059 -515.05059 -7.2570166 -15.602878 4.9325659 -11.100738 -515.05059 0 726900 -515.05059 -515.05059 -0.25052123 0.42529828 -0.72189105 -0.45497092 -515.05059 0 727000 -515.05059 -515.05059 0.00050840864 -0.0048851671 -0.020045237 0.02645563 -515.05059 0 727049 -515.05059 -515.05059 0.036521901 0.038982986 0.032117203 0.038465513 -515.05059 0 Loop time of 0.878066 on 1 procs for 481 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.039581647 -515.050591737 -515.050591737 Force two-norm initial, final = 1.31211 5.05998e-05 Force max component initial, final = 1.24425 3.08084e-05 Final line search alpha, max atom move = 1 3.08084e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73225 | 0.73225 | 0.73225 | 0.0 | 83.39 Neigh | 0.062425 | 0.062425 | 0.062425 | 0.0 | 7.11 Comm | 0.022593 | 0.022593 | 0.022593 | 0.0 | 2.57 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.06 Other | | 0.0601 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27932 ave 27932 max 27932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27932 Ave neighs/atom = 240.793 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 : 727049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727049 -515.28108 -515.28108 -437.08387 106.05285 6.2630048 -1423.5675 -515.28108 0 727100 -515.28911 -515.28911 -18.509059 -68.290469 -12.425961 25.189255 -515.28911 0 727200 -515.28942 -515.28942 0.23374714 -4.0787755 4.3312435 0.44877345 -515.28942 0 727300 -515.28942 -515.28942 2.2569035 0.949847 3.1019463 2.7189172 -515.28942 0 727400 -515.28943 -515.28943 0.66931182 0.73152416 0.76772248 0.50868884 -515.28943 0 727500 -515.28943 -515.28943 -0.0020399416 -0.015764791 -0.0027267475 0.012371714 -515.28943 0 727600 -515.28943 -515.28943 6.6672588e-05 0.00016860117 9.5695596e-05 -6.4279005e-05 -515.28943 0 727700 -515.28943 -515.28943 1.8995372e-07 -1.2205389e-06 4.0890071e-07 1.3814993e-06 -515.28943 0 727780 -515.28943 -515.28943 -5.7684989e-09 2.4323728e-09 -3.1587083e-09 -1.6579161e-08 -515.28943 0 Loop time of 1.26906 on 1 procs for 731 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.28108209 -515.289425949 -515.289425949 Force two-norm initial, final = 1.18901 2.19594e-11 Force max component initial, final = 1.12528 1.31071e-11 Final line search alpha, max atom move = 1 1.31071e-11 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0873 | 1.0873 | 1.0873 | 0.0 | 85.68 Neigh | 0.061651 | 0.061651 | 0.061651 | 0.0 | 4.86 Comm | 0.0313 | 0.0313 | 0.0313 | 0.0 | 2.47 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.06 Other | | 0.08783 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27936 ave 27936 max 27936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27936 Ave neighs/atom = 240.828 Neighbor list builds = 85 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 727780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727780 -515.506 -515.506 -338.95666 77.593331 119.35638 -1213.8197 -515.506 0 727800 -515.51088 -515.51088 53.465055 -6.3505038 67.293979 99.45169 -515.51088 0 727900 -515.51174 -515.51174 -3.4474576 -2.4431296 -6.909794 -0.98944909 -515.51174 0 728000 -515.51175 -515.51175 0.17749987 0.77697489 1.0615667 -1.3060419 -515.51175 0 728100 -515.51175 -515.51175 -0.5866196 -0.60536328 -0.61918332 -0.53531219 -515.51175 0 728200 -515.51175 -515.51175 -1.6523452 -1.380561 -1.9615808 -1.6148937 -515.51175 0 728300 -515.51175 -515.51175 -0.015828882 -0.035879035 0.22231941 -0.23392702 -515.51175 0 728400 -515.51175 -515.51175 0.0015658672 0.00588943 0.0034253335 -0.0046171619 -515.51175 0 728500 -515.51175 -515.51175 0.00096314942 0.00065153254 0.001437825 0.00080009073 -515.51175 0 728600 -515.51175 -515.51175 3.7830651e-08 2.4435086e-08 4.9173547e-08 3.9883321e-08 -515.51175 0 728620 -515.51175 -515.51175 1.7625781e-08 1.878457e-08 4.0125761e-08 -6.0329875e-09 -515.51175 0 Loop time of 1.52063 on 1 procs for 840 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.505996152 -515.511747294 -515.511747294 Force two-norm initial, final = 1.01977 1.03278e-10 Force max component initial, final = 0.959051 3.16939e-11 Final line search alpha, max atom move = 1 3.16939e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3126 | 1.3126 | 1.3126 | 0.0 | 86.32 Neigh | 0.060235 | 0.060235 | 0.060235 | 0.0 | 3.96 Comm | 0.037344 | 0.037344 | 0.037344 | 0.0 | 2.46 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.02 Modify | 0.00093555 | 0.00093555 | 0.00093555 | 0.0 | 0.06 Other | | 0.1093 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27901 ave 27901 max 27901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27901 Ave neighs/atom = 240.526 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 : 728620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728620 -515.70088 -515.70088 -247.91343 -5.0959344 235.34199 -973.98633 -515.70088 0 728700 -515.70441 -515.70441 14.073195 4.1704269 21.871758 16.177401 -515.70441 0 728800 -515.70447 -515.70447 3.2105639 1.260437 3.7155783 4.6556764 -515.70447 0 728900 -515.70447 -515.70447 0.0019177669 -0.033868482 0.37409052 -0.33446874 -515.70447 0 729000 -515.70447 -515.70447 -0.011502942 -0.042494171 -0.060801754 0.068787098 -515.70447 0 729100 -515.70447 -515.70447 -9.6852e-05 -0.00010598929 -8.8900209e-05 -9.5666496e-05 -515.70447 0 729133 -515.70447 -515.70447 1.9229828e-05 6.1816059e-05 5.9855096e-05 -6.3981671e-05 -515.70447 0 Loop time of 0.904353 on 1 procs for 513 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 = -515.700877365 -515.704468014 -515.704468014 Force two-norm initial, final = 0.836361 8.76069e-08 Force max component initial, final = 0.769323 5.05457e-08 Final line search alpha, max atom move = 1 5.05457e-08 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76374 | 0.76374 | 0.76374 | 0.0 | 84.45 Neigh | 0.055455 | 0.055455 | 0.055455 | 0.0 | 6.13 Comm | 0.02283 | 0.02283 | 0.02283 | 0.0 | 2.52 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.07 Other | | 0.06161 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27895 ave 27895 max 27895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27895 Ave neighs/atom = 240.474 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 : 729133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729133 -515.85614 -515.85614 -171.63045 -128.66028 343.15222 -729.38329 -515.85614 0 729200 -515.8581 -515.8581 -5.4689205 -28.228222 4.3731703 7.4482903 -515.8581 0 729300 -515.85814 -515.85814 0.39471986 1.3946552 -1.8654864 1.6549907 -515.85814 0 729400 -515.85814 -515.85814 1.0527578 2.864281 -1.1084986 1.4024911 -515.85814 0 729500 -515.85814 -515.85814 -0.83116899 -0.48095056 -0.79655846 -1.215998 -515.85814 0 729600 -515.85814 -515.85814 -0.039357747 -0.052534144 -0.0062932408 -0.059245858 -515.85814 0 729700 -515.85814 -515.85814 -0.0039404494 -0.0073607878 -0.0026771446 -0.001783416 -515.85814 0 729800 -515.85814 -515.85814 3.075124e-05 3.4423207e-05 -0.00011942489 0.00017725541 -515.85814 0 729814 -515.85814 -515.85814 0.00032369759 0.00059614101 0.00023037711 0.00014457465 -515.85814 0 Loop time of 1.19771 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 = -515.856142166 -515.858139245 -515.858139245 Force two-norm initial, final = 0.67722 6.25771e-07 Force max component initial, final = 0.576006 4.70729e-07 Final line search alpha, max atom move = 1 4.70729e-07 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0497 | 1.0497 | 1.0497 | 0.0 | 87.64 Neigh | 0.032304 | 0.032304 | 0.032304 | 0.0 | 2.70 Comm | 0.028599 | 0.028599 | 0.028599 | 0.0 | 2.39 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00082541 | 0.00082541 | 0.00082541 | 0.0 | 0.07 Other | | 0.08613 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27866 ave 27866 max 27866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27866 Ave neighs/atom = 240.224 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 : 729814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729814 -515.96663 -515.96663 -110.84698 -271.46458 434.77417 -495.85055 -515.96663 0 729900 -515.96759 -515.96759 9.4863384 5.2072946 14.263054 8.9886666 -515.96759 0 730000 -515.96759 -515.96759 -0.2762168 0.55710825 0.18128372 -1.5670424 -515.96759 0 730100 -515.96759 -515.96759 -0.017696124 -0.97881336 -0.50546655 1.4311915 -515.96759 0 730200 -515.96759 -515.96759 -0.091888819 -0.10260026 -0.086496236 -0.086569961 -515.96759 0 730300 -515.96759 -515.96759 -0.0038381175 -0.0035117893 -0.0043591658 -0.0036433974 -515.96759 0 730360 -515.96759 -515.96759 0.00013739613 0.00030696831 -8.3678244e-05 0.00018889833 -515.96759 0 Loop time of 0.94527 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 = -515.966633183 -515.967589259 -515.967589259 Force two-norm initial, final = 0.581299 2.95824e-07 Force max component initial, final = 0.391535 2.42397e-07 Final line search alpha, max atom move = 1 2.42397e-07 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8319 | 0.8319 | 0.8319 | 0.0 | 88.01 Neigh | 0.022017 | 0.022017 | 0.022017 | 0.0 | 2.33 Comm | 0.022418 | 0.022418 | 0.022418 | 0.0 | 2.37 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.07 Other | | 0.06815 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27878 ave 27878 max 27878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27878 Ave neighs/atom = 240.328 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 : 730360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730360 -516.03156 -516.03156 -62.332524 -409.37341 504.94352 -282.56769 -516.03156 0 730400 -516.03193 -516.03193 -10.795017 -11.06506 8.6437473 -29.963738 -516.03193 0 730500 -516.03194 -516.03194 0.80296389 2.1273181 -0.070206721 0.35178031 -516.03194 0 730600 -516.03194 -516.03194 0.57031926 0.61787782 0.27086375 0.8222162 -516.03194 0 730700 -516.03194 -516.03194 0.13146307 -0.13324811 0.45057782 0.077059517 -516.03194 0 730764 -516.03194 -516.03194 0.015157261 -0.011159815 0.094179356 -0.037547758 -516.03194 0 Loop time of 0.720369 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 = -516.031561952 -516.031942643 -516.031942643 Force two-norm initial, final = 0.565936 8.64281e-05 Force max component initial, final = 0.398687 7.43396e-05 Final line search alpha, max atom move = 1 7.43396e-05 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62046 | 0.62046 | 0.62046 | 0.0 | 86.13 Neigh | 0.030771 | 0.030771 | 0.030771 | 0.0 | 4.27 Comm | 0.01765 | 0.01765 | 0.01765 | 0.0 | 2.45 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00047731 | 0.00047731 | 0.00047731 | 0.0 | 0.07 Other | | 0.0509 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27916 ave 27916 max 27916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27916 Ave neighs/atom = 240.655 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 : 730764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730764 -516.05403 -516.05403 -21.989575 -520.48914 550.1845 -95.664084 -516.05403 0 730800 -516.05418 -516.05418 1.3931576 11.29755 -0.23228704 -6.8857896 -516.05418 0 730900 -516.05418 -516.05418 -0.0071040542 -0.068200191 0.028129071 0.018758958 -516.05418 0 731000 -516.05418 -516.05418 0.0051549501 0.0008192486 0.0084278378 0.006217764 -516.05418 0 731100 -516.05418 -516.05418 -0.00027766674 -0.00010806279 4.1532101e-05 -0.00076646952 -516.05418 0 731189 -516.05418 -516.05418 -1.0376489e-07 5.754899e-08 -1.1573755e-08 -3.572699e-07 -516.05418 0 Loop time of 0.734439 on 1 procs for 425 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.054029328 -516.054183048 -516.054183048 Force two-norm initial, final = 0.603542 4.05697e-10 Force max component initial, final = 0.434393 2.82085e-10 Final line search alpha, max atom move = 1 2.82085e-10 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65418 | 0.65418 | 0.65418 | 0.0 | 89.07 Neigh | 0.0086472 | 0.0086472 | 0.0086472 | 0.0 | 1.18 Comm | 0.017221 | 0.017221 | 0.017221 | 0.0 | 2.34 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00048351 | 0.00048351 | 0.00048351 | 0.0 | 0.07 Other | | 0.05383 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27924 ave 27924 max 27924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27924 Ave neighs/atom = 240.724 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 : 731189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731189 -516.04025 -516.04025 13.675249 -588.11513 568.13875 61.002125 -516.04025 0 731200 -516.0404 -516.0404 2.414165 6.0007453 11.942451 -10.700701 -516.0404 0 731300 -516.0404 -516.0404 -1.0266685 -0.59676934 -0.33102903 -2.1522072 -516.0404 0 731400 -516.0404 -516.0404 -0.0030783927 -0.0063319417 -0.0062663166 0.0033630802 -516.0404 0 731414 -516.0404 -516.0404 -0.0037670016 -0.0049118779 -0.0042420846 -0.0021470424 -516.0404 0 Loop time of 0.36385 on 1 procs for 225 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 = -516.040251439 -516.040401298 -516.040401298 Force two-norm initial, final = 0.64776 5.4496e-06 Force max component initial, final = 0.464335 3.87925e-06 Final line search alpha, max atom move = 1 3.87925e-06 Iterations, force evaluations = 225 450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32268 | 0.32268 | 0.32268 | 0.0 | 88.69 Neigh | 0.0069754 | 0.0069754 | 0.0069754 | 0.0 | 1.92 Comm | 0.0084357 | 0.0084357 | 0.0084357 | 0.0 | 2.32 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.07 Other | | 0.02544 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27916 ave 27916 max 27916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27916 Ave neighs/atom = 240.655 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 731414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731414 -515.9986 -515.9986 47.584065 -602.30667 558.77986 186.27901 -515.9986 0 731500 -515.99885 -515.99885 -1.2944377 -5.2158229 2.620746 -1.2882361 -515.99885 0 731600 -515.99885 -515.99885 -0.18477161 0.28002403 0.1309268 -0.96526567 -515.99885 0 731700 -515.99885 -515.99885 0.092627741 0.26931795 0.076653266 -0.06808799 -515.99885 0 731800 -515.99885 -515.99885 -0.00070759226 -0.0045952852 -0.00076803743 0.0032405458 -515.99885 0 731807 -515.99885 -515.99885 0.016504876 0.013235198 0.017964563 0.018314867 -515.99885 0 Loop time of 0.676579 on 1 procs for 393 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.998595419 -515.998850978 -515.998850978 Force two-norm initial, final = 0.667401 2.68812e-05 Force max component initial, final = 0.475543 1.44597e-05 Final line search alpha, max atom move = 1 1.44597e-05 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59595 | 0.59595 | 0.59595 | 0.0 | 88.08 Neigh | 0.015517 | 0.015517 | 0.015517 | 0.0 | 2.29 Comm | 0.016042 | 0.016042 | 0.016042 | 0.0 | 2.37 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.07 Other | | 0.04852 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27900 ave 27900 max 27900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27900 Ave neighs/atom = 240.517 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 : 731807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731807 -515.93856 -515.93856 82.10584 -559.81326 523.48919 282.64159 -515.93856 0 731900 -515.93894 -515.93894 -1.1381739 -6.4666415 -7.9051949 10.957315 -515.93894 0 732000 -515.93894 -515.93894 -0.96761882 -1.5679579 -1.1993613 -0.13553734 -515.93894 0 732076 -515.93894 -515.93894 0.014709598 0.040592188 0.051611401 -0.048074795 -515.93894 0 Loop time of 0.486278 on 1 procs for 269 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 = -515.938558387 -515.938942518 -515.938942518 Force two-norm initial, final = 0.649902 6.44711e-05 Force max component initial, final = 0.442005 4.07427e-05 Final line search alpha, max atom move = 1 4.07427e-05 Iterations, force evaluations = 269 538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4234 | 0.4234 | 0.4234 | 0.0 | 87.07 Neigh | 0.015515 | 0.015515 | 0.015515 | 0.0 | 3.19 Comm | 0.011673 | 0.011673 | 0.011673 | 0.0 | 2.40 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.07 Other | | 0.03532 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27912 ave 27912 max 27912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27912 Ave neighs/atom = 240.621 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 : 732076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732076 -515.86981 -515.86981 118.53418 -464.03411 465.18337 354.45328 -515.86981 0 732100 -515.87024 -515.87024 -40.400649 -35.856539 -45.681611 -39.663797 -515.87024 0 732200 -515.87029 -515.87029 -6.1122126 -3.6851128 -6.2317001 -8.4198249 -515.87029 0 732300 -515.87029 -515.87029 0.21803249 0.20153771 0.26364591 0.18891385 -515.87029 0 732400 -515.87029 -515.87029 -0.072000557 -0.060222016 -0.088602303 -0.067177352 -515.87029 0 732500 -515.87029 -515.87029 -0.0001772748 0.001918153 -0.0021710519 -0.00027892549 -515.87029 0 732545 -515.87029 -515.87029 0.000380493 8.354544e-05 0.00050819091 0.00054974265 -515.87029 0 Loop time of 0.84585 on 1 procs for 469 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.869809019 -515.870291492 -515.870291492 Force two-norm initial, final = 0.596944 6.03022e-07 Force max component initial, final = 0.367307 4.34055e-07 Final line search alpha, max atom move = 1 4.34055e-07 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7321 | 0.7321 | 0.7321 | 0.0 | 86.55 Neigh | 0.030696 | 0.030696 | 0.030696 | 0.0 | 3.63 Comm | 0.020459 | 0.020459 | 0.020459 | 0.0 | 2.42 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.07 Other | | 0.06191 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27933 ave 27933 max 27933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27933 Ave neighs/atom = 240.802 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 : 732545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732545 -515.80129 -515.80129 152.38355 -329.58143 387.83514 398.89694 -515.80129 0 732600 -515.8018 -515.8018 5.7751664 4.3973956 8.704723 4.2233807 -515.8018 0 732700 -515.80181 -515.80181 1.1963919 1.5445651 1.2666978 0.77791273 -515.80181 0 732800 -515.80181 -515.80181 0.0022322463 0.052135765 -0.065416606 0.019977579 -515.80181 0 732900 -515.80181 -515.80181 0.00028973307 0.00029026081 0.00029693714 0.00028200127 -515.80181 0 733000 -515.80181 -515.80181 -8.850406e-08 -2.0759976e-07 9.1868924e-10 -5.8831113e-08 -515.80181 0 733024 -515.80181 -515.80181 -4.9800294e-09 -5.3888314e-09 -5.192029e-09 -4.3592278e-09 -515.80181 0 Loop time of 0.873039 on 1 procs for 479 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 = -515.801294304 -515.801812052 -515.801812052 Force two-norm initial, final = 0.519874 1.22771e-11 Force max component initial, final = 0.31499 4.25641e-12 Final line search alpha, max atom move = 1 4.25641e-12 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75298 | 0.75298 | 0.75298 | 0.0 | 86.25 Neigh | 0.034438 | 0.034438 | 0.034438 | 0.0 | 3.94 Comm | 0.021873 | 0.021873 | 0.021873 | 0.0 | 2.51 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.07 Other | | 0.06306 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27943 ave 27943 max 27943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27943 Ave neighs/atom = 240.888 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 : 733024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733024 -515.74042 -515.74042 172.23818 -186.69317 295.8565 407.55122 -515.74042 0 733100 -515.74087 -515.74087 6.5655768 2.1260837 10.278922 7.2917247 -515.74087 0 733200 -515.74088 -515.74088 2.4895682 -0.55315479 4.5748468 3.4470125 -515.74088 0 733300 -515.74088 -515.74088 2.5962663 -0.99746116 2.7052734 6.0809866 -515.74088 0 733400 -515.74089 -515.74089 -5.237985 -11.6477 -6.5804771 2.5142219 -515.74089 0 733500 -515.74089 -515.74089 -0.21859958 -0.093951489 -0.27247333 -0.28937392 -515.74089 0 733600 -515.74089 -515.74089 -0.0078612036 0.00015236909 -0.016432062 -0.0073039176 -515.74089 0 733700 -515.74089 -515.74089 -0.0011157433 -0.0094031754 0.0037140497 0.0023418959 -515.74089 0 733800 -515.74089 -515.74089 1.727333e-07 -3.597281e-08 2.0184624e-07 3.5232646e-07 -515.74089 0 733826 -515.74089 -515.74089 -3.1993916e-08 4.5567031e-07 4.0896042e-07 -9.6061247e-07 -515.74089 0 Loop time of 1.35321 on 1 procs for 802 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.740415856 -515.740886111 -515.740886111 Force two-norm initial, final = 0.433666 9.08718e-10 Force max component initial, final = 0.321856 7.58607e-10 Final line search alpha, max atom move = 1 7.58607e-10 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2019 | 1.2019 | 1.2019 | 0.0 | 88.82 Neigh | 0.020766 | 0.020766 | 0.020766 | 0.0 | 1.53 Comm | 0.031682 | 0.031682 | 0.031682 | 0.0 | 2.34 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.02 Modify | 0.0009172 | 0.0009172 | 0.0009172 | 0.0 | 0.07 Other | | 0.09776 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 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 : 733826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733826 -515.6927 -515.6927 160.81715 -84.391469 191.97625 374.86668 -515.6927 0 733900 -515.69304 -515.69304 -2.8388956 -2.4658316 -6.0690144 0.018159255 -515.69304 0 734000 -515.69305 -515.69305 1.987913 -0.027361432 2.3207502 3.6703501 -515.69305 0 734100 -515.69305 -515.69305 0.24212867 -0.69401275 0.97630776 0.44409101 -515.69305 0 734200 -515.69305 -515.69305 -0.064729296 -0.27652126 -0.27416345 0.35649682 -515.69305 0 734300 -515.69305 -515.69305 -0.0012732479 -0.0094395031 0.0034345894 0.0021851701 -515.69305 0 734400 -515.69305 -515.69305 -0.00034942543 -0.0013563718 0.00072362494 -0.00041552945 -515.69305 0 734442 -515.69305 -515.69305 -0.00052581497 -0.00023070791 -0.00069255092 -0.00065418606 -515.69305 0 Loop time of 1.02847 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 = -515.692703985 -515.693045633 -515.693045633 Force two-norm initial, final = 0.34679 7.79841e-07 Force max component initial, final = 0.296077 5.47037e-07 Final line search alpha, max atom move = 1 5.47037e-07 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91328 | 0.91328 | 0.91328 | 0.0 | 88.80 Neigh | 0.015448 | 0.015448 | 0.015448 | 0.0 | 1.50 Comm | 0.024296 | 0.024296 | 0.024296 | 0.0 | 2.36 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.06 Other | | 0.07467 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27917 ave 27917 max 27917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27917 Ave neighs/atom = 240.664 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 : 734442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734442 -515.66185 -515.66185 118.93267 -31.101475 80.894588 307.0049 -515.66185 0 734500 -515.66202 -515.66202 -6.7142618 -14.637054 2.6185223 -8.1242541 -515.66202 0 734600 -515.66203 -515.66203 0.59665936 -0.25793989 0.97312463 1.0747933 -515.66203 0 734700 -515.66203 -515.66203 0.077513236 0.068863543 0.042310708 0.12136546 -515.66203 0 734800 -515.66203 -515.66203 -0.0023306307 -0.01977439 -0.02846129 0.041243788 -515.66203 0 734818 -515.66203 -515.66203 0.004914534 0.0039734897 0.0055740754 0.0051960369 -515.66203 0 Loop time of 0.682059 on 1 procs for 376 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.661845644 -515.662028344 -515.662028344 Force two-norm initial, final = 0.256061 7.59014e-06 Force max component initial, final = 0.242505 4.40341e-06 Final line search alpha, max atom move = 1 4.40341e-06 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59455 | 0.59455 | 0.59455 | 0.0 | 87.17 Neigh | 0.020402 | 0.020402 | 0.020402 | 0.0 | 2.99 Comm | 0.016704 | 0.016704 | 0.016704 | 0.0 | 2.45 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.07 Other | | 0.04982 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27927 ave 27927 max 27927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27927 Ave neighs/atom = 240.75 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 : 734818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734818 -515.64957 -515.64957 58.873093 -5.6119841 -31.828375 214.05964 -515.64957 0 734900 -515.64963 -515.64963 -0.070723601 -0.31704491 -3.6058338 3.7107079 -515.64963 0 735000 -515.64963 -515.64963 -0.0022141184 -0.004725155 -0.013570051 0.011652851 -515.64963 0 735100 -515.64963 -515.64963 0.0019415482 0.0018776039 0.0014309629 0.0025160777 -515.64963 0 735200 -515.64963 -515.64963 1.3685006e-06 4.2684069e-06 -1.9253613e-06 1.7624562e-06 -515.64963 0 735205 -515.64963 -515.64963 9.2429318e-07 1.1540053e-07 9.6355291e-09 2.6478435e-06 -515.64963 0 Loop time of 0.664543 on 1 procs for 387 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.649565045 -515.649630325 -515.649630325 Force two-norm initial, final = 0.172287 2.41412e-08 Force max component initial, final = 0.169101 5.65708e-09 Final line search alpha, max atom move = 1 5.65708e-09 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58362 | 0.58362 | 0.58362 | 0.0 | 87.82 Neigh | 0.016167 | 0.016167 | 0.016167 | 0.0 | 2.43 Comm | 0.015974 | 0.015974 | 0.015974 | 0.0 | 2.40 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.06 Other | | 0.04826 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27925 ave 27925 max 27925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27925 Ave neighs/atom = 240.733 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 : 735205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735205 -515.65569 -515.65569 -7.3021728 15.671838 -142.0082 104.42985 -515.65569 0 735300 -515.65573 -515.65573 0.53520215 0.49643242 0.093363399 1.0158106 -515.65573 0 735400 -515.65573 -515.65573 -0.95613465 -0.92134633 -0.2324074 -1.7146502 -515.65573 0 735500 -515.65573 -515.65573 0.014452372 0.025493082 -0.031445457 0.049309491 -515.65573 0 735592 -515.65573 -515.65573 0.0022436821 0.0023548392 0.0021756248 0.0022005824 -515.65573 0 Loop time of 0.668243 on 1 procs for 387 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.655694487 -515.655731324 -515.655731324 Force two-norm initial, final = 0.143173 4.85065e-06 Force max component initial, final = 0.112187 1.8603e-06 Final line search alpha, max atom move = 1 1.8603e-06 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59362 | 0.59362 | 0.59362 | 0.0 | 88.83 Neigh | 0.0084352 | 0.0084352 | 0.0084352 | 0.0 | 1.26 Comm | 0.015727 | 0.015727 | 0.015727 | 0.0 | 2.35 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.01 Modify | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.07 Other | | 0.04993 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5519 ave 5519 max 5519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27937 ave 27937 max 27937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27937 Ave neighs/atom = 240.836 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 : 735592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735592 -515.67842 -515.67842 -63.572434 62.199385 -245.58779 -7.3288937 -515.67842 0 735600 -515.67851 -515.67851 44.242005 8.7307582 58.153023 65.842234 -515.67851 0 735700 -515.67852 -515.67852 -0.33779223 -0.33089555 -0.27081113 -0.41167001 -515.67852 0 735800 -515.67852 -515.67852 -0.0034638201 -0.0027299887 0.0034285424 -0.011090014 -515.67852 0 735900 -515.67852 -515.67852 0.00011075676 -0.00011872246 0.00045933645 -8.3437069e-06 -515.67852 0 735917 -515.67852 -515.67852 0.00020667498 0.00030455301 -0.00013356155 0.00044903349 -515.67852 0 Loop time of 0.550522 on 1 procs for 325 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.678417722 -515.678517788 -515.678517788 Force two-norm initial, final = 0.207933 4.5167e-07 Force max component initial, final = 0.194015 3.5472e-07 Final line search alpha, max atom move = 1 3.5472e-07 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49491 | 0.49491 | 0.49491 | 0.0 | 89.90 Neigh | 0.0010729 | 0.0010729 | 0.0010729 | 0.0 | 0.19 Comm | 0.012841 | 0.012841 | 0.012841 | 0.0 | 2.33 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.07 Other | | 0.04122 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27959 ave 27959 max 27959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27959 Ave neighs/atom = 241.026 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 : 735917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735917 -515.71452 -515.71452 -93.229243 159.47786 -338.44784 -100.71775 -515.71452 0 736000 -515.71473 -515.71473 -2.1069096 -5.4747524 -1.1324001 0.28642364 -515.71473 0 736100 -515.71473 -515.71473 0.26410862 0.24617814 1.0869575 -0.54080983 -515.71473 0 736200 -515.71473 -515.71473 0.031975647 -0.21056981 0.5022014 -0.19570465 -515.71473 0 736300 -515.71473 -515.71473 0.078854961 0.30560749 0.16231869 -0.2313613 -515.71473 0 736400 -515.71473 -515.71473 0.0028809257 0.0031919264 0.0028806777 0.0025701729 -515.71473 0 736500 -515.71473 -515.71473 5.6818472e-05 8.844803e-05 7.3455752e-05 8.551635e-06 -515.71473 0 736600 -515.71473 -515.71473 4.8830099e-05 4.4520106e-05 5.295809e-05 4.9012101e-05 -515.71473 0 736700 -515.71473 -515.71473 -2.8871245e-08 -2.3256312e-07 -1.8549505e-07 3.3144443e-07 -515.71473 0 736800 -515.71473 -515.71473 -2.5205832e-09 -3.0173505e-09 -2.2052942e-09 -2.3391049e-09 -515.71473 0 736810 -515.71473 -515.71473 9.5543378e-10 3.3506596e-10 7.1093523e-10 1.8203002e-09 -515.71473 0 Loop time of 1.48003 on 1 procs for 893 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.714522366 -515.71473005 -515.71473005 Force two-norm initial, final = 0.315064 2.69979e-12 Force max component initial, final = 0.267363 1.43793e-12 Final line search alpha, max atom move = 1 1.43793e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3257 | 1.3257 | 1.3257 | 0.0 | 89.57 Neigh | 0.0085981 | 0.0085981 | 0.0085981 | 0.0 | 0.58 Comm | 0.034805 | 0.034805 | 0.034805 | 0.0 | 2.35 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.0010293 | 0.0010293 | 0.0010293 | 0.0 | 0.07 Other | | 0.1097 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27965 ave 27965 max 27965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27965 Ave neighs/atom = 241.078 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 : 736810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736810 -515.75931 -515.75931 -99.747787 284.28759 -418.97752 -164.55344 -515.75931 0 736900 -515.75961 -515.75961 -0.40044088 -1.2892964 2.6265227 -2.5385489 -515.75961 0 737000 -515.75961 -515.75961 0.21062934 -0.45041191 0.083258856 0.99904109 -515.75961 0 737100 -515.75961 -515.75961 -0.08781424 -0.90111187 0.75667427 -0.11900512 -515.75961 0 737200 -515.75961 -515.75961 -0.02242682 -0.051653408 -0.026800109 0.011173056 -515.75961 0 737300 -515.75961 -515.75961 -1.2463247e-06 1.0137892e-05 -1.5910029e-05 2.0331625e-06 -515.75961 0 737381 -515.75961 -515.75961 2.9103435e-08 9.4724207e-09 9.5309947e-08 -1.7472064e-08 -515.75961 0 Loop time of 0.971514 on 1 procs for 571 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.759308565 -515.759608437 -515.759608437 Force two-norm initial, final = 0.428721 1.20964e-10 Force max component initial, final = 0.330957 7.52933e-11 Final line search alpha, max atom move = 1 7.52933e-11 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86678 | 0.86678 | 0.86678 | 0.0 | 89.22 Neigh | 0.0087447 | 0.0087447 | 0.0087447 | 0.0 | 0.90 Comm | 0.022866 | 0.022866 | 0.022866 | 0.0 | 2.35 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.07 Other | | 0.07234 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28002 ave 28002 max 28002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28002 Ave neighs/atom = 241.397 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 737381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737381 -515.80625 -515.80625 -91.602805 401.95598 -484.98536 -191.77904 -515.80625 0 737400 -515.80655 -515.80655 17.403724 42.836026 -9.0073792 18.382525 -515.80655 0 737500 -515.80658 -515.80658 -2.3976852 -0.50335837 -2.2202406 -4.4694567 -515.80658 0 737600 -515.80658 -515.80658 -0.21100708 -0.10449033 -0.22011946 -0.30841144 -515.80658 0 737700 -515.80658 -515.80658 -0.2592332 -0.22973401 -0.43241093 -0.11555466 -515.80658 0 737800 -515.80658 -515.80658 0.011392465 -0.39607457 0.15538525 0.27486671 -515.80658 0 737838 -515.80658 -515.80658 -0.059929055 0.068094714 -0.068832988 -0.17904889 -515.80658 0 Loop time of 0.815103 on 1 procs for 457 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.80624801 -515.806579765 -515.806579765 Force two-norm initial, final = 0.526353 0.0001611 Force max component initial, final = 0.383068 0.000141423 Final line search alpha, max atom move = 1 0.000141423 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71576 | 0.71576 | 0.71576 | 0.0 | 87.81 Neigh | 0.017289 | 0.017289 | 0.017289 | 0.0 | 2.12 Comm | 0.019763 | 0.019763 | 0.019763 | 0.0 | 2.42 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.07 Other | | 0.0616 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28018 ave 28018 max 28018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28018 Ave neighs/atom = 241.534 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 737838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737838 -515.84721 -515.84721 -70.402794 496.69605 -532.46826 -175.43617 -515.84721 0 737900 -515.84749 -515.84749 18.222147 25.592279 16.781565 12.292596 -515.84749 0 738000 -515.84749 -515.84749 0.11731773 0.23127958 0.14370708 -0.023033481 -515.84749 0 738100 -515.84749 -515.84749 -0.016296807 -0.0092950846 -0.012506835 -0.0270885 -515.84749 0 738200 -515.84749 -515.84749 0.00018933758 -0.0091343989 -0.0028301831 0.012532595 -515.84749 0 738300 -515.84749 -515.84749 7.0820501e-08 2.0374261e-06 2.7295218e-06 -4.5544865e-06 -515.84749 0 738400 -515.84749 -515.84749 5.665058e-08 8.1220526e-08 2.5202129e-08 6.3529087e-08 -515.84749 0 738403 -515.84749 -515.84749 -1.4490979e-08 -2.2721974e-08 -9.9198821e-09 -1.0831081e-08 -515.84749 0 Loop time of 0.928153 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 = -515.847206157 -515.847492215 -515.847492215 Force two-norm initial, final = 0.595314 2.27971e-11 Force max component initial, final = 0.420543 1.79402e-11 Final line search alpha, max atom move = 1 1.79402e-11 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81886 | 0.81886 | 0.81886 | 0.0 | 88.22 Neigh | 0.01816 | 0.01816 | 0.01816 | 0.0 | 1.96 Comm | 0.02233 | 0.02233 | 0.02233 | 0.0 | 2.41 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.07 Other | | 0.068 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28034 ave 28034 max 28034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28034 Ave neighs/atom = 241.672 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 : 738403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738403 -515.87311 -515.87311 -38.586056 554.22237 -557.2603 -112.72024 -515.87311 0 738500 -515.8733 -515.8733 2.3262155 0.45482928 3.0351888 3.4886283 -515.8733 0 738600 -515.8733 -515.8733 0.87775405 0.53779895 1.1601082 0.93535503 -515.8733 0 738684 -515.8733 -515.8733 0.098074266 -0.035257682 0.13554336 0.19393712 -515.8733 0 Loop time of 0.479554 on 1 procs for 281 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.873111902 -515.873304333 -515.873304333 Force two-norm initial, final = 0.62837 0.000201274 Force max component initial, final = 0.440098 0.000153165 Final line search alpha, max atom move = 1 0.000153165 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42005 | 0.42005 | 0.42005 | 0.0 | 87.59 Neigh | 0.012268 | 0.012268 | 0.012268 | 0.0 | 2.56 Comm | 0.011793 | 0.011793 | 0.011793 | 0.0 | 2.46 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.01 Modify | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.07 Other | | 0.03506 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28046 ave 28046 max 28046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28046 Ave neighs/atom = 241.776 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 : 738684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738684 -515.8749 -515.8749 0.2126027 563.90938 -556.40831 -6.8632572 -515.8749 0 738700 -515.87503 -515.87503 -1.3261658 -0.73621663 -4.2141867 0.97190577 -515.87503 0 738800 -515.87503 -515.87503 -0.042744749 -0.21481037 -0.089968982 0.17654511 -515.87503 0 738900 -515.87503 -515.87503 0.0062271627 0.015828765 -0.015939156 0.018791879 -515.87503 0 739000 -515.87503 -515.87503 0.00031887001 0.00044920957 0.0001489118 0.00035848866 -515.87503 0 739100 -515.87503 -515.87503 -1.1092941e-07 -7.5888389e-08 2.320068e-07 -4.8890662e-07 -515.87503 0 739184 -515.87503 -515.87503 1.7560697e-08 2.3352278e-08 -4.6499683e-10 2.9794808e-08 -515.87503 0 Loop time of 0.819856 on 1 procs for 500 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 = -515.874898822 -515.875027658 -515.875027658 Force two-norm initial, final = 0.625755 3.10012e-11 Force max component initial, final = 0.445335 2.35298e-11 Final line search alpha, max atom move = 1 2.35298e-11 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7388 | 0.7388 | 0.7388 | 0.0 | 90.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01899 | 0.01899 | 0.01899 | 0.0 | 2.32 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00059223 | 0.00059223 | 0.00059223 | 0.0 | 0.07 Other | | 0.06136 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28036 ave 28036 max 28036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28036 Ave neighs/atom = 241.69 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 : 739184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739184 -515.84461 -515.84461 42.333111 521.45657 -528.93106 134.47383 -515.84461 0 739200 -515.8448 -515.8448 1.2254755 2.4248184 -1.1362108 2.3878189 -515.8448 0 739300 -515.84481 -515.84481 -0.39638648 -0.60828064 -0.069578807 -0.51129999 -515.84481 0 739400 -515.84481 -515.84481 -0.064131258 -0.001716521 -0.15302637 -0.037650882 -515.84481 0 739500 -515.84481 -515.84481 -0.039195542 -0.076502553 0.01230776 -0.053391831 -515.84481 0 739600 -515.84481 -515.84481 -0.00012285352 0.00028074719 -0.0012149941 0.00056568633 -515.84481 0 739700 -515.84481 -515.84481 3.8907653e-08 4.5927418e-06 -5.8458301e-06 1.3698113e-06 -515.84481 0 739768 -515.84481 -515.84481 3.5129147e-08 -4.7212972e-08 -4.4241565e-09 1.5702457e-07 -515.84481 0 Loop time of 0.945905 on 1 procs for 584 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.844606178 -515.844811895 -515.844811895 Force two-norm initial, final = 0.598049 1.37864e-10 Force max component initial, final = 0.417711 1.24004e-10 Final line search alpha, max atom move = 1 1.24004e-10 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8404 | 0.8404 | 0.8404 | 0.0 | 88.85 Neigh | 0.013414 | 0.013414 | 0.013414 | 0.0 | 1.42 Comm | 0.022415 | 0.022415 | 0.022415 | 0.0 | 2.37 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.07 Other | | 0.06887 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28029 ave 28029 max 28029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28029 Ave neighs/atom = 241.629 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 : 739768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739768 -515.77648 -515.77648 85.638354 430.62382 -475.28897 301.58021 -515.77648 0 739800 -515.77699 -515.77699 -3.178384 -13.658087 9.7251039 -5.6021685 -515.77699 0 739900 -515.77702 -515.77702 -1.20337 -2.5434743 -1.108292 0.041656412 -515.77702 0 740000 -515.77702 -515.77702 2.6699951 4.6259003 0.4105661 2.9735188 -515.77702 0 740100 -515.77702 -515.77702 -0.4257907 -0.79324861 0.18367628 -0.66779978 -515.77702 0 740200 -515.77702 -515.77702 -0.0068375131 0.037824418 -0.059622155 0.0012851978 -515.77702 0 740300 -515.77702 -515.77702 -1.82829e-06 3.0749282e-05 -3.3177589e-05 -3.0565633e-06 -515.77702 0 740400 -515.77702 -515.77702 -2.4005164e-09 -8.3938743e-08 -9.4166631e-08 1.7090382e-07 -515.77702 0 740500 -515.77702 -515.77702 1.7272031e-08 2.6418974e-08 1.1255417e-08 1.4141703e-08 -515.77702 0 740531 -515.77702 -515.77702 8.3176261e-09 1.7837344e-08 1.0248674e-08 -3.1331399e-09 -515.77702 0 Loop time of 1.29002 on 1 procs for 763 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.7764821 -515.777022112 -515.777022112 Force two-norm initial, final = 0.568978 1.81071e-11 Force max component initial, final = 0.375362 1.40857e-11 Final line search alpha, max atom move = 1 1.40857e-11 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1293 | 1.1293 | 1.1293 | 0.0 | 87.54 Neigh | 0.032585 | 0.032585 | 0.032585 | 0.0 | 2.53 Comm | 0.031704 | 0.031704 | 0.031704 | 0.0 | 2.46 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 0.07 Other | | 0.09537 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28033 ave 28033 max 28033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28033 Ave neighs/atom = 241.664 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 : 740531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740531 -515.66792 -515.66792 129.11153 303.63522 -398.93606 482.63541 -515.66792 0 740600 -515.66913 -515.66913 4.969175 1.1158737 9.7682647 4.0233867 -515.66913 0 740700 -515.66914 -515.66914 -0.28367463 -0.33706665 -0.48699836 -0.026958863 -515.66914 0 740800 -515.66914 -515.66914 -1.525907 -1.1688088 -2.3037073 -1.105205 -515.66914 0 740866 -515.66914 -515.66914 -0.0018131958 -0.0057454218 -0.0010284567 0.0013342911 -515.66914 0 Loop time of 0.582564 on 1 procs for 335 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 = -515.667916003 -515.669142671 -515.669142671 Force two-norm initial, final = 0.572753 7.15065e-06 Force max component initial, final = 0.381193 4.53798e-06 Final line search alpha, max atom move = 1 4.53798e-06 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49713 | 0.49713 | 0.49713 | 0.0 | 85.34 Neigh | 0.028481 | 0.028481 | 0.028481 | 0.0 | 4.89 Comm | 0.014736 | 0.014736 | 0.014736 | 0.0 | 2.53 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.07 Other | | 0.04171 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28019 ave 28019 max 28019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28019 Ave neighs/atom = 241.543 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 : 740866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740866 -515.52005 -515.52005 173.54352 159.44602 -305.44347 666.62801 -515.52005 0 740900 -515.52221 -515.52221 74.623407 138.49445 120.6098 -35.234025 -515.52221 0 741000 -515.52236 -515.52236 9.9636052 11.284858 10.055822 8.5501359 -515.52236 0 741100 -515.52236 -515.52236 0.86787164 1.1263504 0.61751365 0.85975092 -515.52236 0 741200 -515.52236 -515.52236 -0.14109738 -0.13740012 -0.077625657 -0.20826636 -515.52236 0 741300 -515.52236 -515.52236 0.00033172768 0.0014911315 0.00092944148 -0.00142539 -515.52236 0 741338 -515.52236 -515.52236 0.00017646488 0.0011193987 0.00069133984 -0.0012813439 -515.52236 0 Loop time of 0.778921 on 1 procs for 472 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.520049515 -515.522363391 -515.522363391 Force two-norm initial, final = 0.632559 1.4993e-06 Force max component initial, final = 0.52658 1.01205e-06 Final line search alpha, max atom move = 1 1.01205e-06 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66703 | 0.66703 | 0.66703 | 0.0 | 85.63 Neigh | 0.036571 | 0.036571 | 0.036571 | 0.0 | 4.70 Comm | 0.019748 | 0.019748 | 0.019748 | 0.0 | 2.54 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00054455 | 0.00054455 | 0.00054455 | 0.0 | 0.07 Other | | 0.05492 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28004 ave 28004 max 28004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28004 Ave neighs/atom = 241.414 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 : 741338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741338 -515.33797 -515.33797 221.54306 21.300717 -202.05074 845.37922 -515.33797 0 741400 -515.34169 -515.34169 -2.5313883 -15.498467 -31.354654 39.258956 -515.34169 0 741500 -515.34176 -515.34176 -1.7630377 4.1668786 -5.4119224 -4.0440693 -515.34176 0 741600 -515.34176 -515.34176 5.8453296 10.260271 3.8812461 3.3944716 -515.34176 0 741700 -515.34176 -515.34176 -0.96811479 0.5951635 -3.1748484 -0.32465942 -515.34176 0 741800 -515.34176 -515.34176 -0.0040510874 -0.17550939 -0.0059389031 0.16929503 -515.34176 0 741900 -515.34176 -515.34176 -0.00018052145 -5.8341452e-05 -0.00057115232 8.7929432e-05 -515.34176 0 741906 -515.34176 -515.34176 -0.0042007882 -0.008548268 -0.0050182072 0.00096411057 -515.34176 0 Loop time of 1.0002 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 = -515.337967451 -515.341761257 -515.341761257 Force two-norm initial, final = 0.740964 7.92638e-06 Force max component initial, final = 0.667903 6.75606e-06 Final line search alpha, max atom move = 1 6.75606e-06 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84262 | 0.84262 | 0.84262 | 0.0 | 84.25 Neigh | 0.060445 | 0.060445 | 0.060445 | 0.0 | 6.04 Comm | 0.025824 | 0.025824 | 0.025824 | 0.0 | 2.58 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.07 Other | | 0.07045 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27992 ave 27992 max 27992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27992 Ave neighs/atom = 241.31 Neighbor list builds = 86 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 741906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741906 -515.13047 -515.13047 277.96457 -85.769665 -96.658357 1016.3217 -515.13047 0 742000 -515.13606 -515.13606 21.832209 44.868953 18.095425 2.5322502 -515.13606 0 742100 -515.13609 -515.13609 -1.3091468 -6.2794335 -1.7119663 4.0639593 -515.13609 0 742200 -515.13609 -515.13609 -0.10745679 1.7126417 -1.0309591 -1.0040529 -515.13609 0 742300 -515.13609 -515.13609 -0.07960378 -0.2162389 -0.17285539 0.15028296 -515.13609 0 742400 -515.13609 -515.13609 0.00037814428 -0.0058636013 0.0032771401 0.0037208941 -515.13609 0 742500 -515.13609 -515.13609 -0.00051084229 -0.00059710892 -0.0004813177 -0.00045410025 -515.13609 0 742600 -515.13609 -515.13609 2.4866993e-06 -3.9331116e-05 5.7676534e-06 4.1023561e-05 -515.13609 0 742700 -515.13609 -515.13609 -1.6876796e-07 3.6040321e-08 3.1219817e-07 -8.5454238e-07 -515.13609 0 742750 -515.13609 -515.13609 -4.4322331e-08 -6.8103666e-08 -3.1426274e-08 -3.3437053e-08 -515.13609 0 Loop time of 1.45602 on 1 procs for 844 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.130468738 -515.136091409 -515.136091409 Force two-norm initial, final = 0.873686 6.81292e-11 Force max component initial, final = 0.803166 5.38481e-11 Final line search alpha, max atom move = 1 5.38481e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2624 | 1.2624 | 1.2624 | 0.0 | 86.70 Neigh | 0.049953 | 0.049953 | 0.049953 | 0.0 | 3.43 Comm | 0.03575 | 0.03575 | 0.03575 | 0.0 | 2.46 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.0010026 | 0.0010026 | 0.0010026 | 0.0 | 0.07 Other | | 0.1067 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27968 ave 27968 max 27968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27968 Ave neighs/atom = 241.103 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 : 742750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742750 -514.90954 -514.90954 348.56269 -138.35794 2.9169903 1181.129 -514.90954 0 742800 -514.91697 -514.91697 26.636679 32.388129 30.329284 17.192624 -514.91697 0 742900 -514.91727 -514.91727 0.17088159 2.0124402 -0.65342306 -0.84637236 -514.91727 0 743000 -514.91728 -514.91728 0.13016829 0.43054595 0.7960584 -0.83609948 -514.91728 0 743100 -514.91728 -514.91728 0.25038123 0.024740817 0.27077445 0.45562844 -514.91728 0 743200 -514.91728 -514.91728 0.031976014 -0.11655399 0.15705828 0.055423752 -514.91728 0 743205 -514.91728 -514.91728 -0.037453412 -0.083178625 0.0013835901 -0.030565202 -514.91728 0 Loop time of 0.825261 on 1 procs for 455 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.909538132 -514.917276319 -514.917276319 Force two-norm initial, final = 1.01001 7.18448e-05 Force max component initial, final = 0.93374 6.58016e-05 Final line search alpha, max atom move = 1 6.58016e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68988 | 0.68988 | 0.68988 | 0.0 | 83.59 Neigh | 0.055181 | 0.055181 | 0.055181 | 0.0 | 6.69 Comm | 0.021293 | 0.021293 | 0.021293 | 0.0 | 2.58 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.06 Other | | 0.05826 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27960 ave 27960 max 27960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27960 Ave neighs/atom = 241.034 Neighbor list builds = 77 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 743205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743205 -514.68939 -514.68939 424.97435 -130.47332 86.534911 1318.8615 -514.68939 0 743300 -514.69916 -514.69916 23.170547 -0.52151431 9.8443449 60.188812 -514.69916 0 743400 -514.69923 -514.69923 0.21007596 3.0893675 -4.0110785 1.5519389 -514.69923 0 743500 -514.69924 -514.69924 0.16432637 0.63951901 0.8503777 -0.9969176 -514.69924 0 743600 -514.69924 -514.69924 -0.039476342 -0.084844218 -0.099805199 0.066220391 -514.69924 0 743700 -514.69924 -514.69924 -7.4644731e-05 3.8064221e-05 -2.7663058e-05 -0.00023433536 -514.69924 0 743749 -514.69924 -514.69924 -1.779911e-05 -1.0874522e-05 -2.1635042e-05 -2.0887766e-05 -514.69924 0 Loop time of 0.976832 on 1 procs for 544 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.689385368 -514.699235429 -514.699235429 Force two-norm initial, final = 1.12244 2.54442e-08 Force max component initial, final = 1.04313 1.71197e-08 Final line search alpha, max atom move = 1 1.71197e-08 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83256 | 0.83256 | 0.83256 | 0.0 | 85.23 Neigh | 0.047983 | 0.047983 | 0.047983 | 0.0 | 4.91 Comm | 0.024671 | 0.024671 | 0.024671 | 0.0 | 2.53 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.07 Other | | 0.07082 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27940 ave 27940 max 27940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27940 Ave neighs/atom = 240.862 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 : 743749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743749 -514.68987 -514.68987 22.687883 6.7732305 -14.345362 75.635779 -514.68987 0 743800 -514.68989 -514.68989 -6.887396 -3.0632476 -4.5843443 -13.014596 -514.68989 0 743900 -514.68989 -514.68989 0.076233469 0.10004469 0.067883317 0.060772403 -514.68989 0 744000 -514.68989 -514.68989 0.00081758876 0.0060966998 -0.0021416697 -0.0015022638 -514.68989 0 744007 -514.68989 -514.68989 -0.0031343358 -0.002409832 -0.0048480038 -0.0021451715 -514.68989 0 Loop time of 0.422816 on 1 procs for 258 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.689870939 -514.689894401 -514.689894401 Force two-norm initial, final = 0.0633936 5.02134e-06 Force max component initial, final = 0.0598607 3.83701e-06 Final line search alpha, max atom move = 1 3.83701e-06 Iterations, force evaluations = 258 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37711 | 0.37711 | 0.37711 | 0.0 | 89.19 Neigh | 0.0043814 | 0.0043814 | 0.0043814 | 0.0 | 1.04 Comm | 0.0099318 | 0.0099318 | 0.0099318 | 0.0 | 2.35 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.07 Other | | 0.03103 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27952 ave 27952 max 27952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27952 Ave neighs/atom = 240.966 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 : 744007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744007 -514.47449 -514.47449 496.28793 -66.334406 151.03634 1404.1618 -514.47449 0 744100 -514.486 -514.486 -13.720091 -59.118742 3.7767823 14.181687 -514.486 0 744200 -514.48612 -514.48612 -2.766897 -9.49347 2.1134424 -0.92066342 -514.48612 0 744300 -514.48612 -514.48612 0.60476642 0.34152729 -0.3829252 1.8556972 -514.48612 0 744400 -514.48612 -514.48612 -0.01846466 0.20157469 -0.0092326304 -0.24773604 -514.48612 0 744500 -514.48612 -514.48612 0.009134371 -0.0048563066 0.03905436 -0.0067949409 -514.48612 0 744600 -514.48612 -514.48612 0.00013264019 0.00032213737 7.7549235e-05 -1.7660408e-06 -514.48612 0 744687 -514.48612 -514.48612 4.3982234e-05 8.0195463e-06 7.0819306e-05 5.3107849e-05 -514.48612 0 Loop time of 1.16888 on 1 procs for 680 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.474486706 -514.486118897 -514.486118897 Force two-norm initial, final = 1.19022 7.44573e-08 Force max component initial, final = 1.11134 5.60843e-08 Final line search alpha, max atom move = 1 5.60843e-08 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9958 | 0.9958 | 0.9958 | 0.0 | 85.19 Neigh | 0.060583 | 0.060583 | 0.060583 | 0.0 | 5.18 Comm | 0.029514 | 0.029514 | 0.029514 | 0.0 | 2.52 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.07 Other | | 0.08205 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27889 ave 27889 max 27889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27889 Ave neighs/atom = 240.422 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 : 744687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744687 -514.29633 -514.29633 535.07662 23.558775 185.34624 1396.3248 -514.29633 0 744700 -514.30498 -514.30498 323.34786 353.11677 -156.81121 773.73803 -514.30498 0 744800 -514.30845 -514.30845 -4.3350692 7.5832442 -7.110328 -13.478124 -514.30845 0 744900 -514.30848 -514.30848 0.72411016 5.4102538 2.1677499 -5.4056732 -514.30848 0 745000 -514.30848 -514.30848 0.82575892 0.54790691 2.4083226 -0.47895279 -514.30848 0 745100 -514.30848 -514.30848 0.38867605 -1.0335394 1.346783 0.85278456 -514.30848 0 745200 -514.30848 -514.30848 0.12895984 0.24261418 -0.0023887187 0.14665405 -514.30848 0 745300 -514.30848 -514.30848 0.0014625701 -0.0013782743 0.0042863545 0.0014796302 -514.30848 0 745333 -514.30848 -514.30848 -0.0040932703 -0.0053462049 -0.0021347768 -0.0047988293 -514.30848 0 Loop time of 1.15599 on 1 procs for 646 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.296331011 -514.308481655 -514.308481655 Force two-norm initial, final = 1.18239 5.95591e-06 Force max component initial, final = 1.10602 4.23888e-06 Final line search alpha, max atom move = 1 4.23888e-06 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98254 | 0.98254 | 0.98254 | 0.0 | 85.00 Neigh | 0.05964 | 0.05964 | 0.05964 | 0.0 | 5.16 Comm | 0.029367 | 0.029367 | 0.029367 | 0.0 | 2.54 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.07 Other | | 0.08349 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27877 ave 27877 max 27877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27877 Ave neighs/atom = 240.319 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 : 745333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745333 -514.15254 -514.15254 546.95966 132.26726 197.23169 1311.38 -514.15254 0 745400 -514.16363 -514.16363 59.380535 -66.420465 230.77198 13.790094 -514.16363 0 745500 -514.16398 -514.16398 -1.6406721 0.50108278 -0.67666698 -4.7464321 -514.16398 0 745600 -514.16399 -514.16399 -7.2962859 -12.006151 -4.9878596 -4.8948468 -514.16399 0 745700 -514.16399 -514.16399 0.39506085 1.1624032 -0.4189827 0.44176202 -514.16399 0 745800 -514.16399 -514.16399 -0.11150982 -0.33151749 -0.041855224 0.038843253 -514.16399 0 745865 -514.16399 -514.16399 0.001416987 -0.00077205477 0.0024395355 0.0025834803 -514.16399 0 Loop time of 1.01506 on 1 procs for 532 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.152535526 -514.16399314 -514.16399314 Force two-norm initial, final = 1.11518 1.6975e-05 Force max component initial, final = 1.03969 4.37406e-06 Final line search alpha, max atom move = 1 4.37406e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8158 | 0.8158 | 0.8158 | 0.0 | 80.37 Neigh | 0.10234 | 0.10234 | 0.10234 | 0.0 | 10.08 Comm | 0.027534 | 0.027534 | 0.027534 | 0.0 | 2.71 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 0.06 Other | | 0.06867 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27782 ave 27782 max 27782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27782 Ave neighs/atom = 239.5 Neighbor list builds = 137 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 : 745865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745865 -514.04566 -514.04566 534.78273 244.19025 195.68715 1164.4708 -514.04566 0 745900 -514.05377 -514.05377 -200.8678 -306.43467 -155.09598 -141.07275 -514.05377 0 746000 -514.05537 -514.05537 2.7878743 3.6873019 2.2641528 2.4121681 -514.05537 0 746100 -514.05537 -514.05537 -2.071051 0.24224111 -4.281661 -2.173733 -514.05537 0 746200 -514.05538 -514.05538 0.95312674 0.32851007 1.8500255 0.68084462 -514.05538 0 746300 -514.05538 -514.05538 0.051080676 0.19745189 -0.015072581 -0.029137282 -514.05538 0 746377 -514.05538 -514.05538 0.00095195445 0.0014016235 -0.0005493095 0.0020035493 -514.05538 0 Loop time of 0.930215 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 = -514.045659796 -514.055375726 -514.055375726 Force two-norm initial, final = 1.00493 4.6427e-06 Force max component initial, final = 0.924127 1.59032e-06 Final line search alpha, max atom move = 1 1.59032e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77953 | 0.77953 | 0.77953 | 0.0 | 83.80 Neigh | 0.060237 | 0.060237 | 0.060237 | 0.0 | 6.48 Comm | 0.024173 | 0.024173 | 0.024173 | 0.0 | 2.60 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.07 Other | | 0.06554 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27711 ave 27711 max 27711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27711 Ave neighs/atom = 238.888 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 : 746377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746377 -513.97395 -513.97395 480.73958 309.12051 173.87118 959.22705 -513.97395 0 746400 -513.97941 -513.97941 -5.2264318 13.722554 -56.909617 27.507767 -513.97941 0 746500 -513.98093 -513.98093 -2.193871 -2.5145001 -4.2108108 0.14369775 -513.98093 0 746600 -513.98098 -513.98098 -2.0811083 0.30298577 -3.5152212 -3.0310894 -513.98098 0 746700 -513.98098 -513.98098 -0.48268236 -0.63474922 -0.54715301 -0.26614485 -513.98098 0 746800 -513.98098 -513.98098 0.0052357875 -0.012575487 0.061568227 -0.033285377 -513.98098 0 746900 -513.98098 -513.98098 -0.0093462887 -0.0037401032 -0.014996148 -0.009302615 -513.98098 0 747000 -513.98098 -513.98098 -0.0028183689 0.0023514254 -0.0074223122 -0.0033842199 -513.98098 0 747078 -513.98098 -513.98098 0.0014155344 -0.00097878812 0.0095764495 -0.0043510583 -513.98098 0 Loop time of 1.24184 on 1 procs for 701 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 = -513.973954348 -513.98098143 -513.98098143 Force two-norm initial, final = 0.848372 8.61873e-06 Force max component initial, final = 0.762011 7.61402e-06 Final line search alpha, max atom move = 1 7.61402e-06 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0395 | 1.0395 | 1.0395 | 0.0 | 83.71 Neigh | 0.082697 | 0.082697 | 0.082697 | 0.0 | 6.66 Comm | 0.032126 | 0.032126 | 0.032126 | 0.0 | 2.59 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.06 Other | | 0.08655 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27707 ave 27707 max 27707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27707 Ave neighs/atom = 238.853 Neighbor list builds = 118 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 747078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747078 -513.93153 -513.93153 375.41915 296.0754 130.2671 699.91494 -513.93153 0 747100 -513.93439 -513.93439 350.00992 402.33334 336.44976 311.24667 -513.93439 0 747200 -513.93544 -513.93544 25.150228 59.464212 39.167158 -23.180687 -513.93544 0 747300 -513.93546 -513.93546 1.8766942 1.2335011 1.5536908 2.8428907 -513.93546 0 747400 -513.93546 -513.93546 -0.58189648 -0.53152666 0.32869762 -1.5428604 -513.93546 0 747500 -513.93546 -513.93546 0.5333191 0.036401925 -0.15465259 1.718208 -513.93546 0 747600 -513.93546 -513.93546 0.72338357 1.7397691 0.49526232 -0.064880686 -513.93546 0 747700 -513.93546 -513.93546 0.48472603 0.33065435 0.90899726 0.21452648 -513.93546 0 747800 -513.93546 -513.93546 0.79605975 -0.21317931 1.4422879 1.1590706 -513.93546 0 747900 -513.93546 -513.93546 0.025700176 0.020298602 0.030835518 0.025966407 -513.93546 0 748000 -513.93546 -513.93546 0.003805717 0.0041936183 0.0026734049 0.0045501279 -513.93546 0 748065 -513.93546 -513.93546 -0.00033831966 0.0009368287 -0.0019843863 3.2598621e-05 -513.93546 0 Loop time of 1.6773 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 = -513.931528747 -513.935460595 -513.935460595 Force two-norm initial, final = 0.637103 2.14848e-06 Force max component initial, final = 0.556525 1.57893e-06 Final line search alpha, max atom move = 1 1.57893e-06 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4639 | 1.4639 | 1.4639 | 0.0 | 87.28 Neigh | 0.050225 | 0.050225 | 0.050225 | 0.0 | 2.99 Comm | 0.040885 | 0.040885 | 0.040885 | 0.0 | 2.44 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.0011239 | 0.0011239 | 0.0011239 | 0.0 | 0.07 Other | | 0.121 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27687 ave 27687 max 27687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27687 Ave neighs/atom = 238.681 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 : 748065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748065 -513.91105 -513.91105 227.51405 204.71174 72.386664 405.44375 -513.91105 0 748100 -513.91221 -513.91221 -21.23307 -30.316152 -15.776365 -17.606693 -513.91221 0 748200 -513.91243 -513.91243 12.86324 30.002492 3.1899492 5.3972778 -513.91243 0 748300 -513.91243 -513.91243 -2.8941539 -3.0429792 -3.432928 -2.2065547 -513.91243 0 748400 -513.91244 -513.91244 -1.9084125 -2.0955984 -1.6838705 -1.9457685 -513.91244 0 748500 -513.91244 -513.91244 -0.73386367 -1.8605398 -1.1008661 0.75981489 -513.91244 0 748600 -513.91244 -513.91244 -0.049559205 0.093675344 -0.25487264 0.012519677 -513.91244 0 748700 -513.91244 -513.91244 0.50548315 0.57617783 0.64043522 0.2998364 -513.91244 0 748800 -513.91244 -513.91244 0.15925826 0.22939031 0.14624405 0.10214044 -513.91244 0 748900 -513.91244 -513.91244 0.0013295624 -0.00017794295 0.0027145303 0.0014520998 -513.91244 0 749000 -513.91244 -513.91244 1.3319641e-07 3.5237025e-07 -8.8264636e-07 9.2986534e-07 -513.91244 0 749028 -513.91244 -513.91244 -1.1364649e-08 3.1643129e-07 2.3560856e-07 -5.861338e-07 -513.91244 0 Loop time of 1.64731 on 1 procs for 963 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.911045418 -513.912437134 -513.912437134 Force two-norm initial, final = 0.379228 9.81791e-10 Force max component initial, final = 0.322613 4.66427e-10 Final line search alpha, max atom move = 1 4.66427e-10 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4391 | 1.4391 | 1.4391 | 0.0 | 87.36 Neigh | 0.047545 | 0.047545 | 0.047545 | 0.0 | 2.89 Comm | 0.039909 | 0.039909 | 0.039909 | 0.0 | 2.42 Output | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.02 Modify | 0.0010865 | 0.0010865 | 0.0010865 | 0.0 | 0.07 Other | | 0.1194 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27653 ave 27653 max 27653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27653 Ave neighs/atom = 238.388 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 : 749028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749028 -513.90718 -513.90718 55.212948 61.701638 7.7178682 96.219338 -513.90718 0 749100 -513.9073 -513.9073 -15.384757 -6.9427195 -28.002029 -11.209521 -513.9073 0 749200 -513.90731 -513.90731 -2.3075128 -7.3333379 -0.64500639 1.055806 -513.90731 0 749300 -513.90732 -513.90732 0.13945356 -0.18530478 -0.59827767 1.2019431 -513.90732 0 749400 -513.90732 -513.90732 -0.011243675 -0.94928157 -0.65470773 1.5702583 -513.90732 0 749500 -513.90732 -513.90732 0.1411498 0.087027195 0.17286966 0.16355255 -513.90732 0 749600 -513.90732 -513.90732 0.024701288 0.042867991 0.018574897 0.012660977 -513.90732 0 749700 -513.90732 -513.90732 0.00013907923 0.00026376554 -0.0004426945 0.00059616665 -513.90732 0 749800 -513.90732 -513.90732 3.0534097e-06 4.4492127e-06 4.6140706e-06 9.6945806e-08 -513.90732 0 749900 -513.90732 -513.90732 -3.22586e-09 -8.6676677e-09 -2.7859925e-09 1.7760802e-09 -513.90732 0 749902 -513.90732 -513.90732 -3.6160699e-09 1.1157549e-09 -4.2276229e-09 -7.7363416e-09 -513.90732 0 Loop time of 1.5102 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 = -513.907182611 -513.907316896 -513.907316896 Force two-norm initial, final = 0.0961483 8.03672e-12 Force max component initial, final = 0.0765949 6.1586e-12 Final line search alpha, max atom move = 1 6.1586e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3245 | 1.3245 | 1.3245 | 0.0 | 87.71 Neigh | 0.036614 | 0.036614 | 0.036614 | 0.0 | 2.42 Comm | 0.036696 | 0.036696 | 0.036696 | 0.0 | 2.43 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.00105 | 0.00105 | 0.00105 | 0.0 | 0.07 Other | | 0.1111 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27643 ave 27643 max 27643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27643 Ave neighs/atom = 238.302 Neighbor list builds = 48 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 : 749902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749902 -513.91846 -513.91846 -122.80055 -96.488455 -58.420618 -213.49258 -513.91846 0 750000 -513.91887 -513.91887 1.0281763 -10.020588 4.1855724 8.9195445 -513.91887 0 750100 -513.91889 -513.91889 -0.34935601 -1.7659089 0.25839469 0.45944616 -513.91889 0 750200 -513.91889 -513.91889 -2.1303194 0.15467432 -3.5367681 -3.0088643 -513.91889 0 750300 -513.91889 -513.91889 -0.0092960348 0.050958227 0.22286445 -0.30171078 -513.91889 0 750400 -513.91889 -513.91889 -0.023555424 0.01429764 -0.048804316 -0.036159596 -513.91889 0 750406 -513.91889 -513.91889 -0.070234339 -0.13675035 0.031531348 -0.10548402 -513.91889 0 Loop time of 0.899276 on 1 procs for 504 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 = -513.918455503 -513.918890913 -513.918890913 Force two-norm initial, final = 0.19964 0.00014264 Force max component initial, final = 0.169967 0.000108849 Final line search alpha, max atom move = 1 0.000108849 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76141 | 0.76141 | 0.76141 | 0.0 | 84.67 Neigh | 0.050431 | 0.050431 | 0.050431 | 0.0 | 5.61 Comm | 0.022957 | 0.022957 | 0.022957 | 0.0 | 2.55 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.07 Other | | 0.06373 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27657 ave 27657 max 27657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27657 Ave neighs/atom = 238.422 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 : 750406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750406 -513.94747 -513.94747 -289.75781 -233.12947 -121.96312 -514.18085 -513.94747 0 750500 -513.94969 -513.94969 -6.3223304 -19.631208 11.062683 -10.398467 -513.94969 0 750600 -513.94971 -513.94971 -2.1240965 -3.0893006 -8.1644583 4.8814693 -513.94971 0 750700 -513.94971 -513.94971 0.013325914 0.048875835 -0.10980053 0.10090244 -513.94971 0 750783 -513.94971 -513.94971 0.0012945459 0.00059858076 -0.0019267861 0.0052118431 -513.94971 0 Loop time of 0.682083 on 1 procs for 377 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.947470573 -513.949711649 -513.949711649 Force two-norm initial, final = 0.47591 1.02724e-05 Force max component initial, final = 0.409259 4.14789e-06 Final line search alpha, max atom move = 1 4.14789e-06 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56852 | 0.56852 | 0.56852 | 0.0 | 83.35 Neigh | 0.04804 | 0.04804 | 0.04804 | 0.0 | 7.04 Comm | 0.017899 | 0.017899 | 0.017899 | 0.0 | 2.62 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.00042772 | 0.00042772 | 0.00042772 | 0.0 | 0.06 Other | | 0.04714 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27665 ave 27665 max 27665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27665 Ave neighs/atom = 238.491 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 750783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750783 -514.00018 -514.00018 -429.52597 -314.71206 -178.38785 -795.478 -514.00018 0 750800 -514.00323 -514.00323 -122.59091 -202.14212 -129.21715 -36.413464 -514.00323 0 750900 -514.00528 -514.00528 -2.6527227 3.156043 -43.347282 32.233071 -514.00528 0 751000 -514.00534 -514.00534 0.14294963 1.4723835 0.87410929 -1.9176439 -514.00534 0 751100 -514.00535 -514.00535 -0.090860619 -0.061449504 -0.89177602 0.68064367 -514.00535 0 751200 -514.00535 -514.00535 0.00043114325 -0.00040812702 0.00054132548 0.0011602313 -514.00535 0 751300 -514.00535 -514.00535 0.00043683594 0.00046911207 0.00053180331 0.00030959245 -514.00535 0 751304 -514.00535 -514.00535 0.00056521207 0.00073380184 0.00044126956 0.00052056481 -514.00535 0 Loop time of 0.920385 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 = -514.000180274 -514.005345903 -514.005345903 Force two-norm initial, final = 0.721199 7.99088e-07 Force max component initial, final = 0.632808 5.83328e-07 Final line search alpha, max atom move = 1 5.83328e-07 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75138 | 0.75138 | 0.75138 | 0.0 | 81.64 Neigh | 0.082935 | 0.082935 | 0.082935 | 0.0 | 9.01 Comm | 0.024467 | 0.024467 | 0.024467 | 0.0 | 2.66 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.0005703 | 0.0005703 | 0.0005703 | 0.0 | 0.06 Other | | 0.06088 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27682 ave 27682 max 27682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27682 Ave neighs/atom = 238.638 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 : 751304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751304 -514.08394 -514.08394 -533.87135 -328.5622 -220.89798 -1052.1539 -514.08394 0 751400 -514.09233 -514.09233 -50.26376 -97.170954 -2.9517789 -50.668545 -514.09233 0 751500 -514.09249 -514.09249 -0.42450652 -7.3615249 -0.98677551 7.0747808 -514.09249 0 751600 -514.09249 -514.09249 0.40328583 0.55440804 0.44002734 0.21542211 -514.09249 0 751700 -514.09249 -514.09249 -0.0017285184 0.025818837 -0.0033209228 -0.027683469 -514.09249 0 751800 -514.09249 -514.09249 -0.0026841844 -0.0026098587 -0.0034050219 -0.0020376725 -514.09249 0 751900 -514.09249 -514.09249 -8.7356465e-05 2.4270316e-06 -0.00015225951 -0.00011223691 -514.09249 0 751935 -514.09249 -514.09249 2.9053866e-05 1.7723269e-05 8.7436583e-05 -1.7998253e-05 -514.09249 0 Loop time of 1.13673 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 = -514.083943953 -514.092492204 -514.092492204 Force two-norm initial, final = 0.930147 7.82906e-08 Force max component initial, final = 0.836315 6.94377e-08 Final line search alpha, max atom move = 1 6.94377e-08 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95723 | 0.95723 | 0.95723 | 0.0 | 84.21 Neigh | 0.070475 | 0.070475 | 0.070475 | 0.0 | 6.20 Comm | 0.029018 | 0.029018 | 0.029018 | 0.0 | 2.55 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.06 Other | | 0.07914 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27713 ave 27713 max 27713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27713 Ave neighs/atom = 238.905 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 : 751935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751935 -514.20492 -514.20492 -602.61004 -279.2551 -241.11363 -1287.4614 -514.20492 0 752000 -514.21613 -514.21613 127.17656 -15.317888 448.47732 -51.629739 -514.21613 0 752100 -514.21659 -514.21659 -0.69820067 11.106162 -7.4039963 -5.7967673 -514.21659 0 752200 -514.21662 -514.21662 -3.2189712 -0.09050943 -5.1555319 -4.4108723 -514.21662 0 752300 -514.21662 -514.21662 2.0344506 1.0334816 1.2835085 3.7863618 -514.21662 0 752400 -514.21662 -514.21662 0.26858156 0.24883907 0.094085309 0.46282031 -514.21662 0 752500 -514.21662 -514.21662 -0.010753512 -0.027429299 -0.084686091 0.079854853 -514.21662 0 752600 -514.21662 -514.21662 -0.31279235 -0.49245 -0.021975107 -0.42395194 -514.21662 0 752700 -514.21662 -514.21662 -0.01616689 0.077273269 0.031264107 -0.15703805 -514.21662 0 752739 -514.21662 -514.21662 0.0028998814 0.0025840461 0.0023339349 0.0037816631 -514.21662 0 Loop time of 1.46526 on 1 procs for 804 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.204924373 -514.216623846 -514.216623846 Force two-norm initial, final = 1.11027 5.19522e-06 Force max component initial, final = 1.02233 3.00236e-06 Final line search alpha, max atom move = 1 3.00236e-06 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2322 | 1.2322 | 1.2322 | 0.0 | 84.10 Neigh | 0.092303 | 0.092303 | 0.092303 | 0.0 | 6.30 Comm | 0.037132 | 0.037132 | 0.037132 | 0.0 | 2.53 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00092459 | 0.00092459 | 0.00092459 | 0.0 | 0.06 Other | | 0.1025 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27772 ave 27772 max 27772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27772 Ave neighs/atom = 239.414 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 : 752739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752739 -514.3659 -514.3659 -636.67167 -187.393 -237.84645 -1484.7755 -514.3659 0 752800 -514.37903 -514.37903 49.94054 -48.792919 92.918595 105.69594 -514.37903 0 752900 -514.37974 -514.37974 -10.79545 -18.309809 2.7678638 -16.844404 -514.37974 0 753000 -514.37975 -514.37975 -2.7640085 -5.7186453 -0.5882438 -1.9851365 -514.37975 0 753100 -514.37975 -514.37975 1.0757384 3.5576417 -6.6669337 6.3365071 -514.37975 0 753200 -514.37975 -514.37975 0.18035023 -0.89042496 0.49033371 0.94114193 -514.37975 0 753300 -514.37975 -514.37975 -0.14613753 -0.11035007 -0.10220604 -0.2258565 -514.37975 0 753344 -514.37975 -514.37975 -0.04353924 -0.08365064 -0.16256871 0.11560163 -514.37975 0 Loop time of 1.10009 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 = -514.365895519 -514.379748169 -514.379748169 Force two-norm initial, final = 1.2574 0.00018004 Force max component initial, final = 1.17774 0.000128835 Final line search alpha, max atom move = 1 0.000128835 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92215 | 0.92215 | 0.92215 | 0.0 | 83.83 Neigh | 0.073435 | 0.073435 | 0.073435 | 0.0 | 6.68 Comm | 0.02784 | 0.02784 | 0.02784 | 0.0 | 2.53 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.07 Other | | 0.07577 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27813 ave 27813 max 27813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27813 Ave neighs/atom = 239.767 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 : 753344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753344 -514.56452 -514.56452 -640.1493 -89.377373 -216.19801 -1614.8725 -514.56452 0 753400 -514.57785 -514.57785 -33.924257 -43.679252 -114.78506 56.691541 -514.57785 0 753500 -514.57896 -514.57896 -0.79747453 21.639187 -16.115294 -7.9163166 -514.57896 0 753600 -514.57898 -514.57898 2.728988 5.528901 2.5326347 0.12542826 -514.57898 0 753700 -514.57898 -514.57898 1.1554176 1.240453 4.4082699 -2.1824702 -514.57898 0 753800 -514.57898 -514.57898 -0.023511655 0.25948036 0.78307188 -1.1130872 -514.57898 0 753900 -514.57898 -514.57898 0.051374218 0.33123653 0.12456457 -0.30167844 -514.57898 0 754000 -514.57898 -514.57898 0.11221717 0.096636365 0.014665295 0.22534985 -514.57898 0 754100 -514.57898 -514.57898 -0.0020332338 0.0098562367 0.0042730939 -0.020229032 -514.57898 0 754122 -514.57898 -514.57898 -0.0088877996 -0.0084386416 -0.010976979 -0.007247778 -514.57898 0 Loop time of 1.38783 on 1 procs for 778 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.5645177 -514.578982136 -514.578982136 Force two-norm initial, final = 1.35462 1.50701e-05 Force max component initial, final = 1.27957 8.69086e-06 Final line search alpha, max atom move = 1 8.69086e-06 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1832 | 1.1832 | 1.1832 | 0.0 | 85.26 Neigh | 0.072323 | 0.072323 | 0.072323 | 0.0 | 5.21 Comm | 0.034455 | 0.034455 | 0.034455 | 0.0 | 2.48 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00090957 | 0.00090957 | 0.00090957 | 0.0 | 0.07 Other | | 0.09674 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27897 ave 27897 max 27897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27897 Ave neighs/atom = 240.491 Neighbor list builds = 102 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 754122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754122 -514.7925 -514.7925 -604.62023 4.4531637 -168.00629 -1650.3076 -514.7925 0 754200 -514.80527 -514.80527 -332.2682 -542.12157 -489.11912 34.436082 -514.80527 0 754300 -514.80591 -514.80591 -1.0391298 0.83984728 -3.2839766 -0.67325994 -514.80591 0 754400 -514.80592 -514.80592 -0.23910288 -0.35709549 -0.37547657 0.015263412 -514.80592 0 754500 -514.80592 -514.80592 -0.17643179 -0.07275248 -0.24244802 -0.21409486 -514.80592 0 754600 -514.80592 -514.80592 -0.038406746 -0.12376583 0.12370664 -0.11516105 -514.80592 0 754700 -514.80592 -514.80592 -0.00076478103 -0.00029762705 7.3818113e-06 -0.0020040979 -514.80592 0 754722 -514.80592 -514.80592 -0.0010050356 -0.010632762 0.017384133 -0.0097664779 -514.80592 0 Loop time of 1.08588 on 1 procs for 600 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.792495573 -514.8059171 -514.8059171 Force two-norm initial, final = 1.37802 1.81007e-05 Force max component initial, final = 1.30638 1.37523e-05 Final line search alpha, max atom move = 1 1.37523e-05 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90464 | 0.90464 | 0.90464 | 0.0 | 83.31 Neigh | 0.078914 | 0.078914 | 0.078914 | 0.0 | 7.27 Comm | 0.027951 | 0.027951 | 0.027951 | 0.0 | 2.57 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.06 Other | | 0.07358 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27926 ave 27926 max 27926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27926 Ave neighs/atom = 240.741 Neighbor list builds = 116 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 754722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754722 -515.03628 -515.03628 -533.70222 75.417513 -91.099427 -1585.4247 -515.03628 0 754800 -515.04706 -515.04706 -27.583665 -34.663603 10.534304 -58.621695 -515.04706 0 754900 -515.04747 -515.04747 -0.81310641 1.2103028 3.7819028 -7.4315248 -515.04747 0 755000 -515.04748 -515.04748 -1.4007678 -1.4319795 -1.349493 -1.4208307 -515.04748 0 755100 -515.04748 -515.04748 0.0092745198 0.1251233 0.044849111 -0.14214886 -515.04748 0 755200 -515.04748 -515.04748 -0.10705497 -0.20843857 -0.076012171 -0.036714166 -515.04748 0 755233 -515.04748 -515.04748 0.0039721905 0.0097837889 -0.003057794 0.0051905766 -515.04748 0 Loop time of 0.939167 on 1 procs for 511 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.036279668 -515.047476767 -515.047476767 Force two-norm initial, final = 1.32213 9.36753e-06 Force max component initial, final = 1.254 7.73213e-06 Final line search alpha, max atom move = 1 7.73213e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77684 | 0.77684 | 0.77684 | 0.0 | 82.72 Neigh | 0.072769 | 0.072769 | 0.072769 | 0.0 | 7.75 Comm | 0.025009 | 0.025009 | 0.025009 | 0.0 | 2.66 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.07 Other | | 0.0638 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27932 ave 27932 max 27932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27932 Ave neighs/atom = 240.793 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 : 755233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755233 -515.27967 -515.27967 -440.92405 102.69619 9.6042078 -1435.0726 -515.27967 0 755300 -515.28794 -515.28794 49.928294 82.432382 22.299727 45.052773 -515.28794 0 755400 -515.28815 -515.28815 -0.18771786 -1.2331948 -3.7497968 4.419838 -515.28815 0 755500 -515.28815 -515.28815 1.6248864 2.8954209 0.69081 1.2884282 -515.28815 0 755600 -515.28815 -515.28815 0.16588148 0.080754156 0.22134102 0.19554926 -515.28815 0 755700 -515.28815 -515.28815 0.44832725 0.53432801 0.81411948 -0.0034657278 -515.28815 0 755800 -515.28815 -515.28815 0.046215292 0.12304421 -0.038429161 0.054030831 -515.28815 0 755900 -515.28815 -515.28815 0.035261911 0.064770534 0.0035356612 0.037479538 -515.28815 0 756000 -515.28815 -515.28815 7.1805852e-05 0.00085372482 -0.0011499583 0.00051165102 -515.28815 0 756100 -515.28815 -515.28815 1.822161e-07 -8.347177e-08 -9.9602333e-07 1.6261434e-06 -515.28815 0 756112 -515.28815 -515.28815 3.342913e-06 -1.1041152e-05 6.4678822e-06 1.4602009e-05 -515.28815 0 Loop time of 1.53171 on 1 procs for 879 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.279670537 -515.288152744 -515.288152744 Force two-norm initial, final = 1.1984 1.56421e-08 Force max component initial, final = 1.13437 1.15439e-08 Final line search alpha, max atom move = 1 1.15439e-08 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3331 | 1.3331 | 1.3331 | 0.0 | 87.03 Neigh | 0.052164 | 0.052164 | 0.052164 | 0.0 | 3.41 Comm | 0.036972 | 0.036972 | 0.036972 | 0.0 | 2.41 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.02 Modify | 0.0010369 | 0.0010369 | 0.0010369 | 0.0 | 0.07 Other | | 0.1082 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27924 ave 27924 max 27924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27924 Ave neighs/atom = 240.724 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 : 756112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756112 -515.50668 -515.50668 -341.16896 74.70554 125.27111 -1223.4835 -515.50668 0 756200 -515.5125 -515.5125 -41.384207 2.5028677 -85.056874 -41.598615 -515.5125 0 756300 -515.51252 -515.51252 1.0005375 2.022526 0.13758421 0.8415023 -515.51252 0 756400 -515.51252 -515.51252 0.02896477 0.11238743 -0.053110789 0.027617673 -515.51252 0 756500 -515.51252 -515.51252 -0.0003917188 -0.0004005006 -0.00072639355 -4.8262245e-05 -515.51252 0 756600 -515.51252 -515.51252 -9.0083861e-08 6.2128853e-07 6.7337185e-07 -1.564912e-06 -515.51252 0 756700 -515.51252 -515.51252 -6.4495483e-09 -9.5771968e-09 -2.0646015e-09 -7.7068466e-09 -515.51252 0 756730 -515.51252 -515.51252 -4.1934383e-09 -4.1338239e-09 -6.2383617e-10 -7.8226549e-09 -515.51252 0 Loop time of 1.105 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 = -515.506677663 -515.512521456 -515.512521456 Force two-norm initial, final = 1.02817 1.28838e-11 Force max component initial, final = 0.966678 6.18175e-12 Final line search alpha, max atom move = 1 6.18175e-12 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94657 | 0.94657 | 0.94657 | 0.0 | 85.66 Neigh | 0.052498 | 0.052498 | 0.052498 | 0.0 | 4.75 Comm | 0.02761 | 0.02761 | 0.02761 | 0.0 | 2.50 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 0.06 Other | | 0.07748 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27893 ave 27893 max 27893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27893 Ave neighs/atom = 240.457 Neighbor list builds = 76 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 756730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756730 -515.70373 -515.70373 -247.9343 -7.442136 243.97567 -980.33644 -515.70373 0 756800 -515.70732 -515.70732 -2.5249269 3.4054596 9.7393041 -20.719544 -515.70732 0 756900 -515.70738 -515.70738 -0.15999127 -0.002926013 0.26244924 -0.73949703 -515.70738 0 757000 -515.70738 -515.70738 0.15214285 0.26178597 -0.14138109 0.33602366 -515.70738 0 757100 -515.70738 -515.70738 0.00065752649 0.0017230166 -0.00032615424 0.00057571714 -515.70738 0 757200 -515.70738 -515.70738 7.2359614e-07 -1.2494668e-05 -9.3174185e-06 2.3982875e-05 -515.70738 0 757300 -515.70738 -515.70738 -1.6458162e-07 -4.9728199e-08 -3.1790135e-07 -1.2611531e-07 -515.70738 0 757360 -515.70738 -515.70738 -1.7107699e-08 -1.0245701e-08 -2.4716495e-08 -1.63609e-08 -515.70738 0 Loop time of 1.12757 on 1 procs for 630 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 = -515.703730957 -515.707376259 -515.707376259 Force two-norm initial, final = 0.843343 2.70158e-11 Force max component initial, final = 0.774331 1.95172e-11 Final line search alpha, max atom move = 1 1.95172e-11 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97663 | 0.97663 | 0.97663 | 0.0 | 86.61 Neigh | 0.040385 | 0.040385 | 0.040385 | 0.0 | 3.58 Comm | 0.027384 | 0.027384 | 0.027384 | 0.0 | 2.43 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00075865 | 0.00075865 | 0.00075865 | 0.0 | 0.07 Other | | 0.08225 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27895 ave 27895 max 27895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27895 Ave neighs/atom = 240.474 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 757360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757360 -515.86116 -515.86116 -170.88672 -131.02328 353.16798 -734.80486 -515.86116 0 757400 -515.86311 -515.86311 6.8922828 29.480191 0.91856807 -9.7219111 -515.86311 0 757500 -515.86319 -515.86319 -0.15334838 1.8216105 -2.6910742 0.40941856 -515.86319 0 757600 -515.86319 -515.86319 -1.2967115 -0.84684949 -1.9382215 -1.1050634 -515.86319 0 757700 -515.86319 -515.86319 -0.57107153 -0.0093969004 -0.73901137 -0.96480631 -515.86319 0 757800 -515.86319 -515.86319 -0.23765901 -0.33923446 -0.18267026 -0.1910723 -515.86319 0 757900 -515.86319 -515.86319 0.00064731683 0.0059792884 -0.0069614223 0.0029240843 -515.86319 0 758000 -515.86319 -515.86319 4.0011688e-05 1.9589887e-05 6.6036761e-05 3.4408417e-05 -515.86319 0 758100 -515.86319 -515.86319 -1.2113147e-06 -6.4610812e-07 -8.6613521e-07 -2.1217008e-06 -515.86319 0 758143 -515.86319 -515.86319 5.9636918e-08 8.7837055e-08 2.4596836e-08 6.6476861e-08 -515.86319 0 Loop time of 1.37564 on 1 procs for 783 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.861160008 -515.863194797 -515.863194797 Force two-norm initial, final = 0.685064 8.93746e-11 Force max component initial, final = 0.580282 6.9358e-11 Final line search alpha, max atom move = 1 6.9358e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2021 | 1.2021 | 1.2021 | 0.0 | 87.38 Neigh | 0.039872 | 0.039872 | 0.039872 | 0.0 | 2.90 Comm | 0.033487 | 0.033487 | 0.033487 | 0.0 | 2.43 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00090408 | 0.00090408 | 0.00090408 | 0.0 | 0.07 Other | | 0.09912 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27882 ave 27882 max 27882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27882 Ave neighs/atom = 240.362 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 : 758143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758143 -515.97379 -515.97379 -110.30255 -274.04527 445.18544 -502.04782 -515.97379 0 758200 -515.97474 -515.97474 -43.544644 -24.517919 -29.915317 -76.200694 -515.97474 0 758300 -515.97478 -515.97478 -0.055058814 -0.0044819516 -0.12649141 -0.034203079 -515.97478 0 758400 -515.97478 -515.97478 0.0086765365 0.029425232 0.015547597 -0.01894322 -515.97478 0 758488 -515.97478 -515.97478 0.00017651352 0.0011319814 -0.0006200974 1.7656493e-05 -515.97478 0 Loop time of 0.6332 on 1 procs for 345 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.973794714 -515.974778694 -515.974778694 Force two-norm initial, final = 0.5908 1.0423e-06 Force max component initial, final = 0.396425 8.93863e-07 Final line search alpha, max atom move = 1 8.93863e-07 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53246 | 0.53246 | 0.53246 | 0.0 | 84.09 Neigh | 0.040079 | 0.040079 | 0.040079 | 0.0 | 6.33 Comm | 0.016012 | 0.016012 | 0.016012 | 0.0 | 2.53 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.07 Other | | 0.04412 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27886 ave 27886 max 27886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27886 Ave neighs/atom = 240.397 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 : 758488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758488 -516.04083 -516.04083 -61.976612 -411.98541 515.45482 -289.39925 -516.04083 0 758500 -516.04118 -516.04118 3.9033813 14.362123 -15.163303 12.511324 -516.04118 0 758600 -516.04123 -516.04123 -0.29083375 -0.51596183 -0.60985455 0.25331513 -516.04123 0 758700 -516.04123 -516.04123 0.033778334 -0.028063482 0.12105791 0.0083405734 -516.04123 0 758800 -516.04123 -516.04123 0.00012024573 0.00015118578 0.00020618328 3.3681413e-06 -516.04123 0 758900 -516.04123 -516.04123 7.0212706e-06 8.004555e-06 4.8518347e-06 8.207422e-06 -516.04123 0 758999 -516.04123 -516.04123 1.9319812e-08 3.0290597e-08 4.4192974e-08 -1.6524133e-08 -516.04123 0 Loop time of 0.898099 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 = -516.040829355 -516.04122804 -516.04122804 Force two-norm initial, final = 0.575448 4.48021e-11 Force max component initial, final = 0.406984 3.48829e-11 Final line search alpha, max atom move = 1 3.48829e-11 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79456 | 0.79456 | 0.79456 | 0.0 | 88.47 Neigh | 0.01579 | 0.01579 | 0.01579 | 0.0 | 1.76 Comm | 0.021292 | 0.021292 | 0.021292 | 0.0 | 2.37 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.07 Other | | 0.06567 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27916 ave 27916 max 27916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27916 Ave neighs/atom = 240.655 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 758999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758999 -516.06534 -516.06534 -21.864885 -522.98385 560.36894 -102.97975 -516.06534 0 759000 -516.06545 -516.06545 37.732497 33.048863 19.047142 61.101487 -516.06545 0 759100 -516.0655 -516.0655 1.0464996 1.6538282 -0.3184097 1.8040803 -516.0655 0 759200 -516.0655 -516.0655 0.78178903 0.98940156 -0.4538072 1.8097727 -516.0655 0 759300 -516.0655 -516.0655 0.14292673 0.11207164 0.28555311 0.031155453 -516.0655 0 759400 -516.0655 -516.0655 0.014193329 -0.13328818 0.097385071 0.078483093 -516.0655 0 759463 -516.0655 -516.0655 0.00016036787 -0.0049946662 0.002836657 0.0026391128 -516.0655 0 Loop time of 0.803559 on 1 procs for 464 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.065335488 -516.065497516 -516.065497516 Force two-norm initial, final = 0.611536 5.82755e-06 Force max component initial, final = 0.442431 3.94443e-06 Final line search alpha, max atom move = 1 3.94443e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72246 | 0.72246 | 0.72246 | 0.0 | 89.91 Neigh | 0.0021658 | 0.0021658 | 0.0021658 | 0.0 | 0.27 Comm | 0.018493 | 0.018493 | 0.018493 | 0.0 | 2.30 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 0.07 Other | | 0.05974 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27924 ave 27924 max 27924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27924 Ave neighs/atom = 240.724 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 759463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759463 -516.0535 -516.0535 13.566328 -590.40495 577.8516 53.252337 -516.0535 0 759500 -516.05364 -516.05364 -1.9198715 -1.5184113 -2.0377206 -2.2034826 -516.05364 0 759600 -516.05364 -516.05364 0.27434761 0.033671757 0.19388848 0.59548261 -516.05364 0 759700 -516.05365 -516.05365 0.013928747 -0.063746394 0.0053007132 0.10023192 -516.05365 0 759800 -516.05365 -516.05365 0.010830193 -0.0090407547 0.011094796 0.030436538 -516.05365 0 759811 -516.05365 -516.05365 0.0020777142 -0.0093204601 0.0094000421 0.0061535606 -516.05365 0 Loop time of 0.622011 on 1 procs for 348 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.053495712 -516.053645004 -516.053645004 Force two-norm initial, final = 0.653893 1.64699e-05 Force max component initial, final = 0.466139 7.4195e-06 Final line search alpha, max atom move = 1 7.4195e-06 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55566 | 0.55566 | 0.55566 | 0.0 | 89.33 Neigh | 0.0050409 | 0.0050409 | 0.0050409 | 0.0 | 0.81 Comm | 0.014542 | 0.014542 | 0.014542 | 0.0 | 2.34 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.07 Other | | 0.04625 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27916 ave 27916 max 27916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27916 Ave neighs/atom = 240.655 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 : 759811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759811 -516.01364 -516.01364 47.204153 -604.28366 567.62562 178.27051 -516.01364 0 759900 -516.01389 -516.01389 0.68376433 2.0515786 1.0862495 -1.0865351 -516.01389 0 760000 -516.01389 -516.01389 -0.035885381 -0.044767115 -0.055838819 -0.0070502103 -516.01389 0 760100 -516.01389 -516.01389 -0.003026745 -0.0030730325 -0.00012371459 -0.005883488 -516.01389 0 760200 -516.01389 -516.01389 -5.1055969e-06 6.2790964e-05 -7.6988768e-05 -1.1189862e-06 -516.01389 0 Loop time of 0.695756 on 1 procs for 389 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.013640901 -516.013888062 -516.013888062 Force two-norm initial, final = 0.671603 7.90883e-08 Force max component initial, final = 0.477101 6.07702e-08 Final line search alpha, max atom move = 1 6.07702e-08 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61427 | 0.61427 | 0.61427 | 0.0 | 88.29 Neigh | 0.013123 | 0.013123 | 0.013123 | 0.0 | 1.89 Comm | 0.016489 | 0.016489 | 0.016489 | 0.0 | 2.37 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.07 Other | | 0.0513 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27908 ave 27908 max 27908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27908 Ave neighs/atom = 240.586 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 : 760200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760200 -515.95523 -515.95523 81.409556 -561.41574 531.15293 274.49148 -515.95523 0 760300 -515.9556 -515.9556 1.4348976 1.2045852 0.38506342 2.715044 -515.9556 0 760400 -515.9556 -515.9556 1.4305544 1.2134096 2.8035944 0.27465934 -515.9556 0 760500 -515.9556 -515.9556 0.63943402 0.27231005 1.2691203 0.37687167 -515.9556 0 760600 -515.9556 -515.9556 -0.14259871 -0.64640666 -0.10238253 0.32099305 -515.9556 0 760682 -515.9556 -515.9556 0.015442033 0.040128922 0.0066201423 -0.00042296614 -515.9556 0 Loop time of 0.858153 on 1 procs for 482 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.955229716 -515.955599305 -515.955599305 Force two-norm initial, final = 0.652185 3.22134e-05 Force max component initial, final = 0.443267 3.16942e-05 Final line search alpha, max atom move = 1 3.16942e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76209 | 0.76209 | 0.76209 | 0.0 | 88.81 Neigh | 0.011555 | 0.011555 | 0.011555 | 0.0 | 1.35 Comm | 0.020326 | 0.020326 | 0.020326 | 0.0 | 2.37 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00055146 | 0.00055146 | 0.00055146 | 0.0 | 0.06 Other | | 0.06353 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27908 ave 27908 max 27908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27908 Ave neighs/atom = 240.586 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 760682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760682 -515.88789 -515.88789 117.59342 -465.14217 471.43549 346.48693 -515.88789 0 760700 -515.8883 -515.8883 -10.621165 -91.86903 27.050686 32.954849 -515.8883 0 760800 -515.88836 -515.88836 -3.8881015 -5.9706939 -1.7954714 -3.8981393 -515.88836 0 760900 -515.88836 -515.88836 -0.20897286 0.52035625 -1.2827489 0.13547403 -515.88836 0 761000 -515.88836 -515.88836 -0.0048858902 -0.0049880631 -0.0037726627 -0.0058969448 -515.88836 0 761100 -515.88836 -515.88836 -4.4203551e-06 -3.931514e-06 -2.684077e-06 -6.6454742e-06 -515.88836 0 761109 -515.88836 -515.88836 2.6351398e-08 -3.4766982e-08 -2.025534e-07 3.1637457e-07 -515.88836 0 Loop time of 0.744346 on 1 procs for 427 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 = -515.887892348 -515.888356366 -515.888356366 Force two-norm initial, final = 0.597294 3.91955e-10 Force max component initial, final = 0.37224 2.49795e-10 Final line search alpha, max atom move = 1 2.49795e-10 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65385 | 0.65385 | 0.65385 | 0.0 | 87.84 Neigh | 0.018123 | 0.018123 | 0.018123 | 0.0 | 2.43 Comm | 0.017693 | 0.017693 | 0.017693 | 0.0 | 2.38 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.07 Other | | 0.054 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27945 ave 27945 max 27945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27945 Ave neighs/atom = 240.905 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 : 761109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761109 -515.82054 -515.82054 151.34163 -329.95943 392.55646 391.42787 -515.82054 0 761200 -515.82104 -515.82104 7.31829 20.484791 2.4916394 -1.02156 -515.82104 0 761300 -515.82104 -515.82104 0.94825165 2.3798798 0.37585528 0.089019888 -515.82104 0 761400 -515.82104 -515.82104 1.4014146 1.2603606 1.371027 1.5728563 -515.82104 0 761500 -515.82104 -515.82104 0.00080985503 0.040283089 0.021385013 -0.059238536 -515.82104 0 761600 -515.82104 -515.82104 5.9338615e-06 2.8250517e-05 -4.189631e-05 3.1447377e-05 -515.82104 0 761700 -515.82104 -515.82104 -1.2081547e-07 -4.8890268e-06 2.8193767e-06 1.7072037e-06 -515.82104 0 761800 -515.82104 -515.82104 9.4049682e-09 1.1515303e-08 -9.0002522e-09 2.5699854e-08 -515.82104 0 761805 -515.82104 -515.82104 -8.4522433e-09 -3.5671699e-09 -1.7358017e-08 -4.431543e-09 -515.82104 0 Loop time of 1.16724 on 1 procs for 696 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.820540763 -515.821039114 -515.821039114 Force two-norm initial, final = 0.518338 1.52688e-11 Force max component initial, final = 0.30998 1.37062e-11 Final line search alpha, max atom move = 1 1.37062e-11 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0196 | 1.0196 | 1.0196 | 0.0 | 87.36 Neigh | 0.036432 | 0.036432 | 0.036432 | 0.0 | 3.12 Comm | 0.028089 | 0.028089 | 0.028089 | 0.0 | 2.41 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.07 Other | | 0.08212 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 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 : 761805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761805 -515.76054 -515.76054 171.45418 -185.69498 298.83827 401.21926 -515.76054 0 761900 -515.76099 -515.76099 0.3404379 -0.38978997 0.57138013 0.83972354 -515.76099 0 762000 -515.761 -515.761 -0.076977171 -0.030937347 -0.038204857 -0.16178931 -515.761 0 762100 -515.761 -515.761 -0.0043513366 -0.004947096 -0.0039000121 -0.0042069015 -515.761 0 762200 -515.761 -515.761 -9.0559639e-06 1.4798566e-05 1.9855059e-06 -4.3951964e-05 -515.761 0 762249 -515.761 -515.761 1.7614321e-08 -7.7231956e-07 2.6375928e-07 5.6140325e-07 -515.761 0 Loop time of 0.787894 on 1 procs for 444 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.760543362 -515.760996919 -515.760996919 Force two-norm initial, final = 0.430658 8.17702e-10 Force max component initial, final = 0.316851 6.10042e-10 Final line search alpha, max atom move = 1 6.10042e-10 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68325 | 0.68325 | 0.68325 | 0.0 | 86.72 Neigh | 0.028083 | 0.028083 | 0.028083 | 0.0 | 3.56 Comm | 0.019103 | 0.019103 | 0.019103 | 0.0 | 2.42 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.07 Other | | 0.05685 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 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 : 762249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762249 -515.71342 -515.71342 159.44323 -84.15189 192.87187 369.6097 -515.71342 0 762300 -515.71373 -515.71373 -17.33317 -12.231152 -17.585694 -22.182663 -515.71373 0 762400 -515.71375 -515.71375 0.17802355 0.19465471 0.07261657 0.26679936 -515.71375 0 762500 -515.71375 -515.71375 -0.046843453 -0.067317558 -0.023591417 -0.049621383 -515.71375 0 762600 -515.71375 -515.71375 -3.628073e-05 -3.0198869e-05 -6.2069929e-05 -1.6573392e-05 -515.71375 0 762700 -515.71375 -515.71375 -8.4820006e-08 -2.5708333e-07 1.0867373e-07 -1.0605042e-07 -515.71375 0 762708 -515.71375 -515.71375 -1.2542422e-08 1.2156892e-08 -1.7053812e-08 -3.2730347e-08 -515.71375 0 Loop time of 0.765472 on 1 procs for 459 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.713418278 -515.713747844 -515.713747844 Force two-norm initial, final = 0.343263 3.29107e-11 Force max component initial, final = 0.291921 2.58502e-11 Final line search alpha, max atom move = 1 2.58502e-11 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66606 | 0.66606 | 0.66606 | 0.0 | 87.01 Neigh | 0.026356 | 0.026356 | 0.026356 | 0.0 | 3.44 Comm | 0.018581 | 0.018581 | 0.018581 | 0.0 | 2.43 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.07 Other | | 0.05381 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27917 ave 27917 max 27917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27917 Ave neighs/atom = 240.664 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 : 762708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762708 -515.68286 -515.68286 117.31169 -31.283865 79.704616 303.5143 -515.68286 0 762800 -515.68304 -515.68304 5.0138421 7.3874585 3.6691906 3.9848771 -515.68304 0 762900 -515.68304 -515.68304 -0.067625947 0.13748532 0.22127637 -0.56163953 -515.68304 0 763000 -515.68304 -515.68304 -0.089693839 -0.29475344 -0.16236122 0.18803314 -515.68304 0 763100 -515.68304 -515.68304 -0.010224867 0.025609865 -0.015316292 -0.040968175 -515.68304 0 763152 -515.68304 -515.68304 -1.054116e-05 -5.9500794e-05 3.7579074e-05 -9.7017585e-06 -515.68304 0 Loop time of 0.759464 on 1 procs for 444 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.682861066 -515.683037696 -515.683037696 Force two-norm initial, final = 0.253073 1.25471e-07 Force max component initial, final = 0.239744 4.70037e-08 Final line search alpha, max atom move = 1 4.70037e-08 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66553 | 0.66553 | 0.66553 | 0.0 | 87.63 Neigh | 0.020215 | 0.020215 | 0.020215 | 0.0 | 2.66 Comm | 0.018502 | 0.018502 | 0.018502 | 0.0 | 2.44 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.07 Other | | 0.05459 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27927 ave 27927 max 27927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27927 Ave neighs/atom = 240.75 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 763152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763152 -515.67059 -515.67059 57.304277 -5.5705512 -35.087349 212.57073 -515.67059 0 763200 -515.67065 -515.67065 2.95848 5.6592985 0.10192797 3.1142136 -515.67065 0 763300 -515.67065 -515.67065 0.50736372 -0.60646837 1.6437707 0.48478881 -515.67065 0 763400 -515.67065 -515.67065 0.0099146152 0.012814629 0.039066576 -0.022137359 -515.67065 0 763500 -515.67065 -515.67065 0.0071415151 0.025494493 -0.019388721 0.015318774 -515.67065 0 763538 -515.67065 -515.67065 -0.00012238973 8.3424496e-05 -0.00044757316 -3.0205419e-06 -515.67065 0 Loop time of 0.655976 on 1 procs for 386 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.670589534 -515.670653499 -515.670653499 Force two-norm initial, final = 0.171496 2.16465e-06 Force max component initial, final = 0.167922 5.43598e-07 Final line search alpha, max atom move = 1 5.43598e-07 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58424 | 0.58424 | 0.58424 | 0.0 | 89.06 Neigh | 0.0077655 | 0.0077655 | 0.0077655 | 0.0 | 1.18 Comm | 0.015401 | 0.015401 | 0.015401 | 0.0 | 2.35 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.06 Other | | 0.04806 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27937 ave 27937 max 27937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27937 Ave neighs/atom = 240.836 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 : 763538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763538 -515.67642 -515.67642 -8.9893189 15.966168 -147.32826 104.39414 -515.67642 0 763600 -515.67645 -515.67645 4.0252229 4.2326071 7.5387283 0.30433336 -515.67645 0 763700 -515.67645 -515.67645 0.93727791 2.7625334 1.0133669 -0.96406658 -515.67645 0 763800 -515.67645 -515.67645 1.2275767 2.1393983 -0.0023535012 1.5456853 -515.67645 0 763900 -515.67645 -515.67645 0.17731023 0.20108074 -0.44609007 0.77694004 -515.67645 0 764000 -515.67645 -515.67645 0.055989866 0.021020334 0.085092887 0.061856379 -515.67645 0 764100 -515.67645 -515.67645 0.01164725 0.013083404 0.010060339 0.011798008 -515.67645 0 Loop time of 0.959076 on 1 procs for 562 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.676415529 -515.676452518 -515.676452518 Force two-norm initial, final = 0.146481 1.65423e-05 Force max component initial, final = 0.116388 1.03356e-05 Final line search alpha, max atom move = 1 1.03356e-05 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85567 | 0.85567 | 0.85567 | 0.0 | 89.22 Neigh | 0.0092454 | 0.0092454 | 0.0092454 | 0.0 | 0.96 Comm | 0.02248 | 0.02248 | 0.02248 | 0.0 | 2.34 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.07 Other | | 0.07088 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5519 ave 5519 max 5519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27937 ave 27937 max 27937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27937 Ave neighs/atom = 240.836 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 764100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764100 -515.69849 -515.69849 -65.536637 62.637437 -252.87139 -6.3759614 -515.69849 0 764200 -515.69859 -515.69859 -3.1561923 -2.5400583 -2.8195096 -4.1090091 -515.69859 0 764300 -515.69859 -515.69859 0.019999294 -0.089334442 0.12644355 0.022888778 -515.69859 0 764400 -515.69859 -515.69859 0.00048760782 0.054321664 -0.057674568 0.0048157274 -515.69859 0 764500 -515.69859 -515.69859 0.00041723418 0.0005273768 0.00030713571 0.00041719003 -515.69859 0 764600 -515.69859 -515.69859 1.406937e-08 4.1992632e-07 -3.7604498e-07 -1.673229e-09 -515.69859 0 764690 -515.69859 -515.69859 2.2821575e-08 2.0965319e-08 2.0284327e-08 2.7215079e-08 -515.69859 0 Loop time of 0.998571 on 1 procs for 590 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.698492463 -515.698590945 -515.698590945 Force two-norm initial, final = 0.213235 3.46685e-11 Force max component initial, final = 0.199765 2.14985e-11 Final line search alpha, max atom move = 1 2.14985e-11 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89879 | 0.89879 | 0.89879 | 0.0 | 90.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02328 | 0.02328 | 0.02328 | 0.0 | 2.33 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.07 Other | | 0.07569 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27945 ave 27945 max 27945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27945 Ave neighs/atom = 240.905 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 764690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764690 -515.73358 -515.73358 -94.43781 161.86443 -347.28668 -97.891178 -515.73358 0 764700 -515.73376 -515.73376 -1.6241963 -7.4550107 2.8125726 -0.23015088 -515.73376 0 764800 -515.73378 -515.73378 -7.221096 -10.135584 -8.4804275 -3.047276 -515.73378 0 764900 -515.73378 -515.73378 0.02306851 -0.20100623 0.16162464 0.10858712 -515.73378 0 765000 -515.73378 -515.73378 1.9161315e-05 -2.732579e-05 0.00010307291 -1.8263178e-05 -515.73378 0 765100 -515.73378 -515.73378 5.423559e-05 7.1724155e-05 3.7227359e-05 5.3755256e-05 -515.73378 0 765200 -515.73378 -515.73378 3.4039493e-08 9.5740342e-09 6.6398711e-08 2.6145736e-08 -515.73378 0 765213 -515.73378 -515.73378 2.5214351e-09 -1.0906155e-08 -7.2733759e-09 2.5743836e-08 -515.73378 0 Loop time of 0.906329 on 1 procs for 523 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.733575049 -515.733776837 -515.733776837 Force two-norm initial, final = 0.32094 2.70448e-11 Force max component initial, final = 0.27434 2.03357e-11 Final line search alpha, max atom move = 1 2.03357e-11 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80455 | 0.80455 | 0.80455 | 0.0 | 88.77 Neigh | 0.011405 | 0.011405 | 0.011405 | 0.0 | 1.26 Comm | 0.021539 | 0.021539 | 0.021539 | 0.0 | 2.38 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.08 Other | | 0.06797 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27977 ave 27977 max 27977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27977 Ave neighs/atom = 241.181 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 : 765213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765213 -515.77694 -515.77694 -100.05669 288.25401 -428.93894 -159.48514 -515.77694 0 765300 -515.77723 -515.77723 1.7506578 3.96165 -0.91490544 2.2052287 -515.77723 0 765400 -515.77723 -515.77723 0.0049963696 -0.091454387 0.16476315 -0.058319656 -515.77723 0 765500 -515.77723 -515.77723 0.48616886 0.68211223 0.49449029 0.28190405 -515.77723 0 765600 -515.77723 -515.77723 0.012217096 0.0072532015 0.020808392 0.008589696 -515.77723 0 765629 -515.77723 -515.77723 -0.0096131601 0.0001525859 -0.01754309 -0.011448976 -515.77723 0 Loop time of 0.731277 on 1 procs for 416 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 = -515.776941097 -515.777230079 -515.777230079 Force two-norm initial, final = 0.434929 3.01527e-05 Force max component initial, final = 0.338819 1.38586e-05 Final line search alpha, max atom move = 1 1.38586e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64695 | 0.64695 | 0.64695 | 0.0 | 88.47 Neigh | 0.011399 | 0.011399 | 0.011399 | 0.0 | 1.56 Comm | 0.017627 | 0.017627 | 0.017627 | 0.0 | 2.41 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 0.06 Other | | 0.05474 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27991 ave 27991 max 27991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27991 Ave neighs/atom = 241.302 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 : 765629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765629 -515.82203 -515.82203 -91.241374 406.3682 -495.70956 -184.38277 -515.82203 0 765700 -515.82235 -515.82235 21.28454 20.279182 18.214982 25.359454 -515.82235 0 765800 -515.82235 -515.82235 0.056053733 -0.029867435 0.1825141 0.015514537 -515.82235 0 765900 -515.82235 -515.82235 -7.0113327e-05 0.00083807007 0.00096872021 -0.0020171303 -515.82235 0 766000 -515.82235 -515.82235 -4.3524575e-07 -3.8778795e-07 -6.8375161e-07 -2.3419769e-07 -515.82235 0 766064 -515.82235 -515.82235 1.2891939e-07 1.6623102e-07 1.558861e-07 6.4641041e-08 -515.82235 0 Loop time of 0.730959 on 1 procs for 435 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.822033325 -515.822350762 -515.822350762 Force two-norm initial, final = 0.532643 2.03251e-10 Force max component initial, final = 0.391532 1.31259e-10 Final line search alpha, max atom move = 1 1.31259e-10 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63728 | 0.63728 | 0.63728 | 0.0 | 87.18 Neigh | 0.022157 | 0.022157 | 0.022157 | 0.0 | 3.03 Comm | 0.017876 | 0.017876 | 0.017876 | 0.0 | 2.45 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.07 Other | | 0.05304 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28026 ave 28026 max 28026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28026 Ave neighs/atom = 241.603 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 : 766064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766064 -515.86071 -515.86071 -69.361788 500.85326 -543.43171 -165.50692 -515.86071 0 766100 -515.86097 -515.86097 5.5527007 -4.2712108 8.9780395 11.951273 -515.86097 0 766200 -515.86098 -515.86098 -0.192058 -1.1054434 1.7144857 -1.1852162 -515.86098 0 766300 -515.86098 -515.86098 -0.14193446 -0.23329026 -0.21376482 0.021251699 -515.86098 0 766400 -515.86098 -515.86098 -0.037212232 0.005504969 -0.0030893215 -0.11405234 -515.86098 0 766500 -515.86098 -515.86098 -6.5639754e-05 -4.4304392e-05 -8.6677012e-05 -6.5937857e-05 -515.86098 0 766600 -515.86098 -515.86098 3.0307371e-08 2.9644291e-08 1.4038202e-08 4.7239619e-08 -515.86098 0 766629 -515.86098 -515.86098 1.0037747e-08 1.2231838e-08 4.1516437e-09 1.3729759e-08 -515.86098 0 Loop time of 0.9499 on 1 procs for 565 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.860706038 -515.860977632 -515.860977632 Force two-norm initial, final = 0.601529 1.63839e-11 Force max component initial, final = 0.429194 1.08437e-11 Final line search alpha, max atom move = 1 1.08437e-11 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83121 | 0.83121 | 0.83121 | 0.0 | 87.51 Neigh | 0.02588 | 0.02588 | 0.02588 | 0.0 | 2.72 Comm | 0.023141 | 0.023141 | 0.023141 | 0.0 | 2.44 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00063467 | 0.00063467 | 0.00063467 | 0.0 | 0.07 Other | | 0.0689 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28022 ave 28022 max 28022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28022 Ave neighs/atom = 241.569 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 : 766629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766629 -515.88391 -515.88391 -37.107432 557.65765 -568.17256 -100.80739 -515.88391 0 766700 -515.88409 -515.88409 1.3643663 0.010150412 3.6882361 0.39471248 -515.88409 0 766800 -515.88409 -515.88409 -0.38723335 -1.3731444 0.79488932 -0.58344498 -515.88409 0 766900 -515.88409 -515.88409 -0.88016225 -1.7027096 0.33819 -1.2759671 -515.88409 0 767000 -515.88409 -515.88409 -1.9337686 -1.1946014 -2.0185832 -2.5881214 -515.88409 0 767100 -515.88409 -515.88409 0.018644519 0.1951222 -0.00027817346 -0.13891047 -515.88409 0 767199 -515.88409 -515.88409 -0.0033165702 -0.003655463 9.6046413e-06 -0.0063038523 -515.88409 0 Loop time of 0.966077 on 1 procs for 570 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.883907638 -515.884091086 -515.884091086 Force two-norm initial, final = 0.634847 5.95534e-06 Force max component initial, final = 0.448709 4.97847e-06 Final line search alpha, max atom move = 1 4.97847e-06 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85785 | 0.85785 | 0.85785 | 0.0 | 88.80 Neigh | 0.012211 | 0.012211 | 0.012211 | 0.0 | 1.26 Comm | 0.023148 | 0.023148 | 0.023148 | 0.0 | 2.40 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.01 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.07 Other | | 0.07208 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28010 ave 28010 max 28010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28010 Ave neighs/atom = 241.466 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 : 767199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767199 -515.88263 -515.88263 1.981045 566.18254 -566.90989 6.6704847 -515.88263 0 767200 -515.88276 -515.88276 -4.3679068 5.5087584 -12.098644 -6.5138344 -515.88276 0 767300 -515.88276 -515.88276 0.065419628 -0.056964501 0.27300331 -0.019779925 -515.88276 0 767321 -515.88276 -515.88276 -0.022355439 -0.01352266 -0.019851019 -0.033692638 -515.88276 0 Loop time of 0.206174 on 1 procs for 122 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.882630944 -515.882762638 -515.882762638 Force two-norm initial, final = 0.632868 6.04195e-05 Force max component initial, final = 0.447698 2.66076e-05 Final line search alpha, max atom move = 1 2.66076e-05 Iterations, force evaluations = 122 244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18571 | 0.18571 | 0.18571 | 0.0 | 90.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0048335 | 0.0048335 | 0.0048335 | 0.0 | 2.34 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.02 Modify | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.07 Other | | 0.01546 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28008 ave 28008 max 28008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28008 Ave neighs/atom = 241.448 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 : 767321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767321 -515.84901 -515.84901 44.512654 522.35012 -538.35559 149.54343 -515.84901 0 767400 -515.84924 -515.84924 -3.7061587 -4.6993647 2.9700129 -9.3891241 -515.84924 0 767500 -515.84924 -515.84924 -0.79168816 0.76016114 -1.4492473 -1.6859783 -515.84924 0 767600 -515.84924 -515.84924 1.1184389 1.5063886 0.36364213 1.4852861 -515.84924 0 767700 -515.84924 -515.84924 -0.49527299 -0.34860992 -0.63341951 -0.50378954 -515.84924 0 767800 -515.84924 -515.84924 -0.0047283944 -0.01252108 -0.014479512 0.012815409 -515.84924 0 767900 -515.84924 -515.84924 -0.00091326051 -0.0011365374 -0.0011356868 -0.00046755742 -515.84924 0 768000 -515.84924 -515.84924 -0.00015564199 -0.00014768817 -0.00014371018 -0.00017552762 -515.84924 0 768087 -515.84924 -515.84924 4.2337172e-07 -1.1899613e-06 -1.929203e-06 4.3892795e-06 -515.84924 0 Loop time of 1.24779 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 = -515.849014667 -515.849241531 -515.849241531 Force two-norm initial, final = 0.606291 3.91545e-09 Force max component initial, final = 0.425149 3.46621e-09 Final line search alpha, max atom move = 1 3.46621e-09 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1087 | 1.1087 | 1.1087 | 0.0 | 88.85 Neigh | 0.016628 | 0.016628 | 0.016628 | 0.0 | 1.33 Comm | 0.029788 | 0.029788 | 0.029788 | 0.0 | 2.39 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00088048 | 0.00088048 | 0.00088048 | 0.0 | 0.07 Other | | 0.09164 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28005 ave 28005 max 28005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28005 Ave neighs/atom = 241.422 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 : 768087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768087 -515.77744 -515.77744 88.180649 430.37904 -483.37907 317.54198 -515.77744 0 768100 -515.77793 -515.77793 -14.169868 -37.956892 -32.578344 28.025632 -515.77793 0 768200 -515.77803 -515.77803 -20.850158 -4.6830331 -26.668638 -31.198805 -515.77803 0 768300 -515.77803 -515.77803 0.2780815 2.5810261 -0.016551469 -1.7302302 -515.77803 0 768400 -515.77803 -515.77803 0.32482149 1.6390525 -1.1425913 0.47800332 -515.77803 0 768500 -515.77803 -515.77803 -0.21508626 -0.45699101 -0.1001292 -0.088138579 -515.77803 0 768600 -515.77803 -515.77803 -0.15066523 0.065106228 -0.080965104 -0.4361368 -515.77803 0 768700 -515.77803 -515.77803 -0.033246747 0.0037364912 -0.085807072 -0.017669661 -515.77803 0 768715 -515.77803 -515.77803 0.12618142 0.080268621 0.1687162 0.12955945 -515.77803 0 Loop time of 1.08921 on 1 procs for 628 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.777442589 -515.778027928 -515.778027928 Force two-norm initial, final = 0.579245 0.000182045 Force max component initial, final = 0.381748 0.000133285 Final line search alpha, max atom move = 1 0.000133285 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93945 | 0.93945 | 0.93945 | 0.0 | 86.25 Neigh | 0.041702 | 0.041702 | 0.041702 | 0.0 | 3.83 Comm | 0.027541 | 0.027541 | 0.027541 | 0.0 | 2.53 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.07 Other | | 0.07962 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28009 ave 28009 max 28009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28009 Ave neighs/atom = 241.457 Neighbor list builds = 60 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 : 768715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768715 -515.66547 -515.66547 132.18245 302.7555 -405.25605 499.04789 -515.66547 0 768800 -515.66676 -515.66676 2.0071105 14.028386 -5.8077979 -2.1992564 -515.66676 0 768900 -515.66677 -515.66677 4.474934 6.7756492 6.3670588 0.28209392 -515.66677 0 769000 -515.66677 -515.66677 -0.50249288 -0.034724694 0.0237023 -1.4964562 -515.66677 0 769100 -515.66677 -515.66677 -0.01987953 0.44018324 -0.32536786 -0.17445397 -515.66677 0 769200 -515.66677 -515.66677 0.00034060737 0.0082949108 -0.0047309376 -0.0025421512 -515.66677 0 769300 -515.66677 -515.66677 3.0515045e-05 4.5251254e-05 4.6653569e-05 -3.5968905e-07 -515.66677 0 769359 -515.66677 -515.66677 -2.8550608e-05 -3.5292231e-05 -2.5121182e-05 -2.5238412e-05 -515.66677 0 Loop time of 1.10419 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 = -515.66546762 -515.666768142 -515.666768142 Force two-norm initial, final = 0.585173 3.97037e-08 Force max component initial, final = 0.394154 2.78753e-08 Final line search alpha, max atom move = 1 2.78753e-08 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95224 | 0.95224 | 0.95224 | 0.0 | 86.24 Neigh | 0.043547 | 0.043547 | 0.043547 | 0.0 | 3.94 Comm | 0.027571 | 0.027571 | 0.027571 | 0.0 | 2.50 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00079155 | 0.00079155 | 0.00079155 | 0.0 | 0.07 Other | | 0.07986 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27995 ave 27995 max 27995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27995 Ave neighs/atom = 241.336 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 : 769359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769359 -515.51441 -515.51441 176.9886 158.4021 -310.15968 682.72337 -515.51441 0 769400 -515.51669 -515.51669 -64.589703 -108.78909 -10.319596 -74.660425 -515.51669 0 769500 -515.51683 -515.51683 7.9011096 12.938975 6.9331984 3.8311558 -515.51683 0 769600 -515.51683 -515.51683 1.4412161 0.61493936 0.92467491 2.7840341 -515.51683 0 769700 -515.51683 -515.51683 0.69328915 1.1340786 0.92436209 0.021426732 -515.51683 0 769800 -515.51683 -515.51683 0.0083830788 0.063501832 -0.0064879028 -0.031864693 -515.51683 0 769900 -515.51683 -515.51683 0.00061591711 -0.00095806118 -0.0097223682 0.012528181 -515.51683 0 770000 -515.51683 -515.51683 0.00020992659 0.0011412648 0.00013107469 -0.00064255975 -515.51683 0 770100 -515.51683 -515.51683 6.1066126e-08 3.6584435e-06 4.3935054e-06 -7.8687505e-06 -515.51683 0 770200 -515.51683 -515.51683 -5.99565e-09 -7.718533e-09 2.2560942e-09 -1.2524511e-08 -515.51683 0 770291 -515.51683 -515.51683 -1.8351322e-09 -5.1156022e-10 1.114311e-09 -6.1081473e-09 -515.51683 0 Loop time of 1.58899 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 = -515.514408325 -515.516828324 -515.516828324 Force two-norm initial, final = 0.646026 9.2893e-12 Force max component initial, final = 0.539294 4.82441e-12 Final line search alpha, max atom move = 1 4.82441e-12 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3897 | 1.3897 | 1.3897 | 0.0 | 87.46 Neigh | 0.038173 | 0.038173 | 0.038173 | 0.0 | 2.40 Comm | 0.039279 | 0.039279 | 0.039279 | 0.0 | 2.47 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.0010772 | 0.0010772 | 0.0010772 | 0.0 | 0.07 Other | | 0.1205 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5650 ave 5650 max 5650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27980 ave 27980 max 27980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27980 Ave neighs/atom = 241.207 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 : 770291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770291 -515.32953 -515.32953 225.58554 20.851929 -204.94595 860.85065 -515.32953 0 770300 -515.33257 -515.33257 -233.6775 -110.65194 -414.38573 -175.99484 -515.33257 0 770400 -515.33346 -515.33346 0.73446185 4.4459592 0.95713864 -3.1997122 -515.33346 0 770500 -515.33346 -515.33346 -0.43997849 -1.5076615 -1.1242829 1.3120089 -515.33346 0 770600 -515.33346 -515.33346 -0.0085540004 -0.0083620332 -0.0153954 -0.0019045675 -515.33346 0 770700 -515.33346 -515.33346 6.5962935e-06 0.00016349803 0.00019406707 -0.00033777622 -515.33346 0 770800 -515.33346 -515.33346 4.3981559e-08 1.7049094e-07 -1.0282558e-06 9.8970959e-07 -515.33346 0 770841 -515.33346 -515.33346 -4.4699821e-08 -2.8899751e-08 -7.5216997e-08 -2.9982715e-08 -515.33346 0 Loop time of 0.983088 on 1 procs for 550 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.329528895 -515.333461494 -515.333461494 Force two-norm initial, final = 0.75417 6.81451e-11 Force max component initial, final = 0.680129 5.94432e-11 Final line search alpha, max atom move = 1 5.94432e-11 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84141 | 0.84141 | 0.84141 | 0.0 | 85.59 Neigh | 0.041906 | 0.041906 | 0.041906 | 0.0 | 4.26 Comm | 0.025244 | 0.025244 | 0.025244 | 0.0 | 2.57 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.07 Other | | 0.07366 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5651 ave 5651 max 5651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27968 ave 27968 max 27968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27968 Ave neighs/atom = 241.103 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 : 770841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770841 -515.11979 -515.11979 282.70935 -84.929897 -97.833507 1030.8914 -515.11979 0 770900 -515.1255 -515.1255 60.749379 138.40001 82.392083 -38.543959 -515.1255 0 771000 -515.12558 -515.12558 -1.5363257 4.0160506 -6.2129559 -2.4120717 -515.12558 0 771100 -515.12558 -515.12558 0.14621956 -1.138956 -0.63438635 2.212001 -515.12558 0 771200 -515.12558 -515.12558 0.027995506 -0.1611418 0.25294197 -0.0078136498 -515.12558 0 771300 -515.12558 -515.12558 0.0069274081 0.0045970941 0.012451572 0.0037335577 -515.12558 0 771400 -515.12558 -515.12558 6.2194913e-05 0.00054659558 -0.0005279158 0.00016790496 -515.12558 0 771500 -515.12558 -515.12558 5.5062863e-05 2.7666587e-05 7.8042281e-05 5.9479721e-05 -515.12558 0 771600 -515.12558 -515.12558 5.1433843e-07 3.0454556e-07 4.2474568e-07 8.1372406e-07 -515.12558 0 771672 -515.12558 -515.12558 9.9317216e-09 1.2411793e-08 6.7097994e-09 1.0673572e-08 -515.12558 0 Loop time of 1.41939 on 1 procs for 831 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.119790634 -515.125584545 -515.125584545 Force two-norm initial, final = 0.885928 1.41745e-11 Force max component initial, final = 0.814688 9.81393e-12 Final line search alpha, max atom move = 1 9.81393e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2387 | 1.2387 | 1.2387 | 0.0 | 87.27 Neigh | 0.03719 | 0.03719 | 0.03719 | 0.0 | 2.62 Comm | 0.035144 | 0.035144 | 0.035144 | 0.0 | 2.48 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.02 Modify | 0.0009563 | 0.0009563 | 0.0009563 | 0.0 | 0.07 Other | | 0.1072 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5651 ave 5651 max 5651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27968 ave 27968 max 27968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27968 Ave neighs/atom = 241.103 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 : 771672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771672 -514.89732 -514.89732 354.70232 -135.11003 3.4710427 1195.746 -514.89732 0 771700 -514.90442 -514.90442 -139.62947 -161.72626 -103.7031 -153.45906 -514.90442 0 771800 -514.90526 -514.90526 6.4452553 8.0267371 5.9635569 5.345472 -514.90526 0 771900 -514.90527 -514.90527 -2.0829048 -1.3111409 -2.4431282 -2.4944453 -514.90527 0 772000 -514.90527 -514.90527 -0.88914385 0.038656335 -2.0236242 -0.68246369 -514.90527 0 772100 -514.90527 -514.90527 0.043849322 -0.40805043 -0.11964767 0.65924606 -514.90527 0 772200 -514.90527 -514.90527 0.00051038503 0.00024603624 0.0045392065 -0.0032540876 -514.90527 0 772300 -514.90527 -514.90527 7.9857046e-07 5.7359744e-06 1.0226499e-05 -1.3566762e-05 -514.90527 0 772400 -514.90527 -514.90527 1.29874e-07 4.9376203e-07 8.9265888e-07 -9.967989e-07 -514.90527 0 772463 -514.90527 -514.90527 6.8584941e-08 7.8514328e-08 4.9683752e-08 7.7556743e-08 -514.90527 0 Loop time of 1.36857 on 1 procs for 791 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.8973224 -514.905271455 -514.905271455 Force two-norm initial, final = 1.0219 9.57982e-11 Force max component initial, final = 0.945313 6.21137e-11 Final line search alpha, max atom move = 1 6.21137e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1783 | 1.1783 | 1.1783 | 0.0 | 86.10 Neigh | 0.055515 | 0.055515 | 0.055515 | 0.0 | 4.06 Comm | 0.034385 | 0.034385 | 0.034385 | 0.0 | 2.51 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.02 Modify | 0.00090885 | 0.00090885 | 0.00090885 | 0.0 | 0.07 Other | | 0.09925 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27964 ave 27964 max 27964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27964 Ave neighs/atom = 241.069 Neighbor list builds = 77 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 772463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772463 -514.67646 -514.67646 433.14655 -123.78728 89.88826 1333.3387 -514.67646 0 772500 -514.68576 -514.68576 -28.735638 -92.675215 -102.31162 108.77992 -514.68576 0 772600 -514.68654 -514.68654 10.866101 24.27474 12.55103 -4.2274663 -514.68654 0 772700 -514.68655 -514.68655 -4.721014 -9.5624392 -1.8324909 -2.7681119 -514.68655 0 772800 -514.68655 -514.68655 -0.43672413 -1.458262 0.2314954 -0.08340577 -514.68655 0 772900 -514.68655 -514.68655 0.39567373 0.42205343 0.45290646 0.31206129 -514.68655 0 773000 -514.68655 -514.68655 0.061123153 0.11780306 0.27201659 -0.20645019 -514.68655 0 773100 -514.68655 -514.68655 0.076260334 0.12986711 0.11200927 -0.013095377 -514.68655 0 773200 -514.68655 -514.68655 0.010861924 0.024451327 0.021496084 -0.013361639 -514.68655 0 773300 -514.68655 -514.68655 -0.00022255273 8.4846965e-05 -0.00038666173 -0.00036584342 -514.68655 0 773308 -514.68655 -514.68655 -0.0065241155 -0.0075975937 -0.008997572 -0.0029771809 -514.68655 0 Loop time of 1.44899 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 = -514.676459466 -514.686554083 -514.686554083 Force two-norm initial, final = 1.13408 9.78247e-06 Force max component initial, final = 1.05461 7.12003e-06 Final line search alpha, max atom move = 1 7.12003e-06 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2433 | 1.2433 | 1.2433 | 0.0 | 85.81 Neigh | 0.064463 | 0.064463 | 0.064463 | 0.0 | 4.45 Comm | 0.036234 | 0.036234 | 0.036234 | 0.0 | 2.50 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00091076 | 0.00091076 | 0.00091076 | 0.0 | 0.06 Other | | 0.1038 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27952 ave 27952 max 27952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27952 Ave neighs/atom = 240.966 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 : 773308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773308 -514.68671 -514.68671 -0.37753002 -0.11511956 0.22795734 -1.2454278 -514.68671 0 773400 -514.68671 -514.68671 -0.0005439541 0.0022039414 -0.0017973706 -0.0020384332 -514.68671 0 773500 -514.68671 -514.68671 -0.00045301431 0.00074253178 -0.0016992156 -0.0004023591 -514.68671 0 773600 -514.68671 -514.68671 -4.8840564e-05 -5.198178e-05 -5.8957558e-05 -3.5582356e-05 -514.68671 0 773700 -514.68671 -514.68671 -9.1879824e-08 2.0584236e-06 1.5109366e-06 -3.8449997e-06 -514.68671 0 773800 -514.68671 -514.68671 -5.818931e-08 -3.2494456e-08 -1.8625871e-08 -1.234476e-07 -514.68671 0 773802 -514.68671 -514.68671 -8.8745279e-09 -2.4723497e-08 -2.6499467e-08 2.459938e-08 -514.68671 0 Loop time of 0.823036 on 1 procs for 494 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.686707195 -514.686707202 -514.686707202 Force two-norm initial, final = 0.00104273 4.98364e-11 Force max component initial, final = 0.000985718 2.09735e-11 Final line search alpha, max atom move = 1 2.09735e-11 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74055 | 0.74055 | 0.74055 | 0.0 | 89.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019217 | 0.019217 | 0.019217 | 0.0 | 2.33 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 0.07 Other | | 0.06259 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27952 ave 27952 max 27952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27952 Ave neighs/atom = 240.966 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 : 773802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773802 -514.47162 -514.47162 496.96718 -65.265701 151.68954 1404.4777 -514.47162 0 773900 -514.48325 -514.48325 -20.755462 -48.184249 9.4162965 -23.498434 -514.48325 0 774000 -514.48327 -514.48327 2.3334155 4.068157 1.7199859 1.2121036 -514.48327 0 774100 -514.48327 -514.48327 1.1619559 2.3681911 1.0939516 0.023725035 -514.48327 0 774200 -514.48327 -514.48327 -0.11270866 -0.11864738 0.11633753 -0.33581612 -514.48327 0 774300 -514.48327 -514.48327 -0.31085225 -0.83401029 -0.52684364 0.42829719 -514.48327 0 774400 -514.48327 -514.48327 -0.12403777 -0.18469658 -0.12681223 -0.060604487 -514.48327 0 774500 -514.48327 -514.48327 -0.14868258 -0.26138929 0.21017664 -0.39483509 -514.48327 0 774600 -514.48327 -514.48327 -0.019682192 -0.033688926 -0.018934945 -0.006422706 -514.48327 0 774700 -514.48327 -514.48327 -4.2795086e-05 -0.00078603414 0.00050781146 0.00014983742 -514.48327 0 774800 -514.48327 -514.48327 1.1399411e-05 -1.013235e-05 -0.00019167847 0.00023600906 -514.48327 0 774900 -514.48327 -514.48327 -1.2264936e-07 -7.3337404e-08 -8.2019506e-08 -2.1259118e-07 -514.48327 0 774945 -514.48327 -514.48327 2.2081226e-08 1.5172975e-08 2.595119e-08 2.5119513e-08 -514.48327 0 Loop time of 1.9524 on 1 procs for 1143 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 = -514.471622583 -514.48326801 -514.48326801 Force two-norm initial, final = 1.19044 3.65177e-11 Force max component initial, final = 1.1116 2.05519e-11 Final line search alpha, max atom move = 1 2.05519e-11 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7106 | 1.7106 | 1.7106 | 0.0 | 87.61 Neigh | 0.050228 | 0.050228 | 0.050228 | 0.0 | 2.57 Comm | 0.047432 | 0.047432 | 0.047432 | 0.0 | 2.43 Output | 0.00026846 | 0.00026846 | 0.00026846 | 0.0 | 0.01 Modify | 0.0013413 | 0.0013413 | 0.0013413 | 0.0 | 0.07 Other | | 0.1425 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27886 ave 27886 max 27886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27886 Ave neighs/atom = 240.397 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 : 774945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774945 -514.29396 -514.29396 535.31589 24.99813 185.55165 1395.3979 -514.29396 0 775000 -514.30557 -514.30557 98.002558 -76.01392 235.83077 134.19082 -514.30557 0 775100 -514.3061 -514.3061 5.4500201 4.8372742 5.5385336 5.9742527 -514.3061 0 775200 -514.3061 -514.3061 0.062014787 -0.059719981 0.33838154 -0.092617199 -514.3061 0 775300 -514.3061 -514.3061 -0.023367804 -0.024947429 -0.025456645 -0.019699337 -514.3061 0 775400 -514.3061 -514.3061 -3.1934277e-06 0.00014001663 -0.00017750136 2.7904444e-05 -514.3061 0 775500 -514.3061 -514.3061 6.9896777e-08 1.4256698e-07 9.8099885e-08 -3.0976539e-08 -514.3061 0 775560 -514.3061 -514.3061 -4.2487061e-09 1.1978726e-08 -1.2836118e-08 -1.1888726e-08 -514.3061 0 Loop time of 1.08172 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 = -514.293956512 -514.306101975 -514.306101975 Force two-norm initial, final = 1.18161 2.53397e-11 Force max component initial, final = 1.1053 1.01749e-11 Final line search alpha, max atom move = 1 1.01749e-11 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91772 | 0.91772 | 0.91772 | 0.0 | 84.84 Neigh | 0.05859 | 0.05859 | 0.05859 | 0.0 | 5.42 Comm | 0.027562 | 0.027562 | 0.027562 | 0.0 | 2.55 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.07 Other | | 0.077 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27874 ave 27874 max 27874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27874 Ave neighs/atom = 240.293 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 : 775560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775560 -514.15072 -514.15072 546.86491 133.96889 197.20413 1309.4217 -514.15072 0 775600 -514.16061 -514.16061 44.132311 87.590141 -97.078002 141.8848 -514.16061 0 775700 -514.16206 -514.16206 9.2401874 38.378309 -36.077959 25.420212 -514.16206 0 775800 -514.16215 -514.16215 7.206242 20.42808 -4.8744295 6.0650759 -514.16215 0 775900 -514.16215 -514.16215 1.5393763 1.6680053 0.99280921 1.9573144 -514.16215 0 776000 -514.16215 -514.16215 -0.17045594 -0.078151726 -0.28149621 -0.15171988 -514.16215 0 776100 -514.16215 -514.16215 0.11600593 0.18970237 0.062124546 0.09619087 -514.16215 0 776200 -514.16215 -514.16215 0.0070111611 -0.00036848936 0.02439405 -0.0029920775 -514.16215 0 776300 -514.16215 -514.16215 -7.0385355e-05 0.0036213355 -0.0030172245 -0.000815267 -514.16215 0 776400 -514.16215 -514.16215 -2.1893678e-06 -4.2674416e-06 -1.5486333e-07 -2.1457985e-06 -514.16215 0 776500 -514.16215 -514.16215 3.8405106e-09 3.998395e-09 -1.2207318e-08 1.9730454e-08 -514.16215 0 776575 -514.16215 -514.16215 -3.6640945e-09 -4.4071536e-09 -4.5200092e-09 -2.0651206e-09 -514.16215 0 Loop time of 1.82671 on 1 procs for 1015 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.15071937 -514.162154778 -514.162154778 Force two-norm initial, final = 1.11364 6.9399e-12 Force max component initial, final = 1.03815 3.58659e-12 Final line search alpha, max atom move = 1 3.58659e-12 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5387 | 1.5387 | 1.5387 | 0.0 | 84.24 Neigh | 0.10835 | 0.10835 | 0.10835 | 0.0 | 5.93 Comm | 0.047127 | 0.047127 | 0.047127 | 0.0 | 2.58 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.01 Modify | 0.0012038 | 0.0012038 | 0.0012038 | 0.0 | 0.07 Other | | 0.131 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27779 ave 27779 max 27779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27779 Ave neighs/atom = 239.474 Neighbor list builds = 156 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 : 776575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776575 -514.04441 -514.04441 534.1981 245.55843 195.41594 1161.6199 -514.04441 0 776600 -514.0521 -514.0521 -211.8139 -300.08618 124.01634 -459.37187 -514.0521 0 776700 -514.05407 -514.05407 10.447247 16.4924 1.2718009 13.57754 -514.05407 0 776800 -514.05408 -514.05408 7.8342262 8.6437589 12.043385 2.8155349 -514.05408 0 776900 -514.05408 -514.05408 -0.67763279 -0.97075581 -0.67859677 -0.3835458 -514.05408 0 777000 -514.05408 -514.05408 -0.24203893 0.12181873 -0.32619365 -0.52174187 -514.05408 0 777100 -514.05408 -514.05408 0.012666252 0.020220859 0.014873758 0.0029041393 -514.05408 0 777162 -514.05408 -514.05408 -0.028255686 0.0043529595 -0.037285068 -0.05183495 -514.05408 0 Loop time of 1.06824 on 1 procs for 587 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.044405749 -514.054084081 -514.054084081 Force two-norm initial, final = 1.00276 5.20967e-05 Force max component initial, final = 0.921878 4.11447e-05 Final line search alpha, max atom move = 1 4.11447e-05 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88238 | 0.88238 | 0.88238 | 0.0 | 82.60 Neigh | 0.081811 | 0.081811 | 0.081811 | 0.0 | 7.66 Comm | 0.028173 | 0.028173 | 0.028173 | 0.0 | 2.64 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.06 Other | | 0.07501 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27709 ave 27709 max 27709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27709 Ave neighs/atom = 238.871 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 : 777162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777162 -513.9732 -513.9732 479.34412 309.42781 173.19978 955.40477 -513.9732 0 777200 -513.97952 -513.97952 25.659938 30.867382 37.565563 8.5468689 -513.97952 0 777300 -513.98017 -513.98017 8.894461 19.543417 9.0164009 -1.8764349 -513.98017 0 777400 -513.98017 -513.98017 -1.6016905 -1.1648525 -1.4620341 -2.178185 -513.98017 0 777500 -513.98017 -513.98017 -0.13274458 -0.19067397 -0.096905849 -0.11065392 -513.98017 0 777512 -513.98017 -513.98017 0.075120125 0.083401364 0.12102787 0.020931144 -513.98017 0 Loop time of 0.678843 on 1 procs for 350 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 = -513.973196915 -513.980174504 -513.980174504 Force two-norm initial, final = 0.845332 0.000137199 Force max component initial, final = 0.758986 9.62277e-05 Final line search alpha, max atom move = 1 9.62277e-05 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54988 | 0.54988 | 0.54988 | 0.0 | 81.00 Neigh | 0.063189 | 0.063189 | 0.063189 | 0.0 | 9.31 Comm | 0.018193 | 0.018193 | 0.018193 | 0.0 | 2.68 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.06 Other | | 0.04705 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27705 ave 27705 max 27705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27705 Ave neighs/atom = 238.836 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 : 777512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777512 -513.93115 -513.93115 373.39313 295.20015 129.48353 695.49572 -513.93115 0 777600 -513.93496 -513.93496 -2.1772502 15.849703 14.186535 -36.567988 -513.93496 0 777700 -513.93504 -513.93504 -3.3280439 -8.9328742 -10.530591 9.4793336 -513.93504 0 777800 -513.93504 -513.93504 1.1271749 2.4883282 4.4784515 -3.585255 -513.93504 0 777900 -513.93504 -513.93504 -0.45501276 -0.42579319 -0.18078577 -0.75845933 -513.93504 0 778000 -513.93504 -513.93504 -0.010112174 -0.21491251 0.10594258 0.078633411 -513.93504 0 778100 -513.93504 -513.93504 -0.01124163 -0.026357381 0.026417558 -0.033785068 -513.93504 0 778200 -513.93504 -513.93504 -3.2186313e-05 -0.00027573748 0.00012402244 5.5156106e-05 -513.93504 0 778300 -513.93504 -513.93504 9.9094364e-08 3.1034906e-08 2.3503213e-07 3.1216061e-08 -513.93504 0 778392 -513.93504 -513.93504 1.8971288e-09 2.7418278e-09 3.7577932e-10 2.5737792e-09 -513.93504 0 Loop time of 1.55493 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 = -513.931154655 -513.935040028 -513.935040028 Force two-norm initial, final = 0.63337 4.27976e-12 Force max component initial, final = 0.553018 2.18146e-12 Final line search alpha, max atom move = 1 2.18146e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3296 | 1.3296 | 1.3296 | 0.0 | 85.51 Neigh | 0.07291 | 0.07291 | 0.07291 | 0.0 | 4.69 Comm | 0.038915 | 0.038915 | 0.038915 | 0.0 | 2.50 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.0010169 | 0.0010169 | 0.0010169 | 0.0 | 0.07 Other | | 0.1123 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27685 ave 27685 max 27685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27685 Ave neighs/atom = 238.664 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 : 778392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778392 -513.91096 -513.91096 224.91541 202.72926 71.367099 400.64986 -513.91096 0 778400 -513.91157 -513.91157 282.08587 74.59392 545.21166 226.45204 -513.91157 0 778500 -513.9123 -513.9123 -12.651679 0.0913855 -1.8961761 -36.150245 -513.9123 0 778600 -513.91232 -513.91232 -2.5738378 -10.926136 5.159172 -1.9545498 -513.91232 0 778700 -513.91232 -513.91232 -0.62662419 -0.037552909 -1.1842742 -0.6580454 -513.91232 0 778800 -513.91232 -513.91232 0.024199386 0.075379022 0.030207534 -0.032988396 -513.91232 0 778900 -513.91232 -513.91232 0.015239645 0.028951051 0.009781924 0.0069859614 -513.91232 0 779000 -513.91232 -513.91232 0.00073288309 0.0012605474 -0.0011560738 0.0020941756 -513.91232 0 779100 -513.91232 -513.91232 1.5035487e-06 0.0003617861 -0.00035927119 1.9957333e-06 -513.91232 0 779200 -513.91232 -513.91232 1.6871371e-07 2.2753652e-07 1.5245207e-07 1.2615255e-07 -513.91232 0 779265 -513.91232 -513.91232 -1.1923413e-08 -2.6959714e-08 8.147495e-10 -9.6252755e-09 -513.91232 0 Loop time of 1.50798 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 = -513.910955684 -513.912316342 -513.912316342 Force two-norm initial, final = 0.374884 3.09171e-11 Force max component initial, final = 0.318801 2.14596e-11 Final line search alpha, max atom move = 1 2.14596e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3134 | 1.3134 | 1.3134 | 0.0 | 87.10 Neigh | 0.046622 | 0.046622 | 0.046622 | 0.0 | 3.09 Comm | 0.036929 | 0.036929 | 0.036929 | 0.0 | 2.45 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.0010173 | 0.0010173 | 0.0010173 | 0.0 | 0.07 Other | | 0.1097 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27651 ave 27651 max 27651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27651 Ave neighs/atom = 238.371 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 : 779265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779265 -513.90733 -513.90733 52.417799 59.235498 6.6715159 91.346384 -513.90733 0 779300 -513.90743 -513.90743 7.3979063 9.030008 7.1994691 5.9642419 -513.90743 0 779400 -513.90745 -513.90745 7.5120408 10.339845 5.2703399 6.9259373 -513.90745 0 779500 -513.90746 -513.90746 0.060356136 -0.30154025 0.14875982 0.33384884 -513.90746 0 779600 -513.90746 -513.90746 0.0099283507 0.0095928576 0.0038831171 0.016309077 -513.90746 0 779623 -513.90746 -513.90746 -1.789309e-05 0.00047180506 0.00015237689 -0.00067786123 -513.90746 0 Loop time of 0.606872 on 1 procs for 358 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.907328311 -513.907455066 -513.907455066 Force two-norm initial, final = 0.0917347 1.32415e-06 Force max component initial, final = 0.072716 5.39619e-07 Final line search alpha, max atom move = 1 5.39619e-07 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52514 | 0.52514 | 0.52514 | 0.0 | 86.53 Neigh | 0.022664 | 0.022664 | 0.022664 | 0.0 | 3.73 Comm | 0.015048 | 0.015048 | 0.015048 | 0.0 | 2.48 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.07 Other | | 0.04349 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27641 ave 27641 max 27641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27641 Ave neighs/atom = 238.284 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 : 779623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779623 -513.91885 -513.91885 -125.51899 -98.857661 -59.422316 -218.27699 -513.91885 0 779700 -513.91929 -513.91929 -52.305152 -69.369024 -43.671914 -43.874516 -513.91929 0 779800 -513.9193 -513.9193 -3.6999129 -1.1611824 -8.3772514 -1.5613049 -513.9193 0 779900 -513.9193 -513.9193 -0.71105597 -3.6967783 2.4109547 -0.8473443 -513.9193 0 780000 -513.91931 -513.91931 5.9301138 11.84944 3.3491239 2.5917773 -513.91931 0 780100 -513.91931 -513.91931 0.3926058 0.28056056 1.2515964 -0.35433958 -513.91931 0 780200 -513.91931 -513.91931 0.30145255 0.89394741 -0.13862003 0.14903027 -513.91931 0 780300 -513.91931 -513.91931 0.46174643 0.074461005 0.5544002 0.7563781 -513.91931 0 780400 -513.91931 -513.91931 -0.043175604 -0.025214128 -0.048540421 -0.055772263 -513.91931 0 780500 -513.91931 -513.91931 -0.016116867 -0.035499025 -0.039699764 0.026848189 -513.91931 0 780600 -513.91931 -513.91931 0.00037068133 0.00054202309 -0.0016063477 0.0021763686 -513.91931 0 780700 -513.91931 -513.91931 3.0078508e-06 3.0234237e-05 3.3207299e-05 -5.4417983e-05 -513.91931 0 780800 -513.91931 -513.91931 7.4611336e-09 3.3301333e-08 -1.3603558e-08 2.6856256e-09 -513.91931 0 780821 -513.91931 -513.91931 -6.4170058e-08 4.2033149e-09 -1.5005878e-07 -4.6654707e-08 -513.91931 0 Loop time of 2.07485 on 1 procs for 1198 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.918853908 -513.919306426 -513.919306426 Force two-norm initial, final = 0.204078 1.25738e-10 Force max component initial, final = 0.173776 1.19439e-10 Final line search alpha, max atom move = 1 1.19439e-10 Iterations, force evaluations = 1198 2396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8292 | 1.8292 | 1.8292 | 0.0 | 88.16 Neigh | 0.040076 | 0.040076 | 0.040076 | 0.0 | 1.93 Comm | 0.049707 | 0.049707 | 0.049707 | 0.0 | 2.40 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.01 Modify | 0.0014927 | 0.0014927 | 0.0014927 | 0.0 | 0.07 Other | | 0.1541 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27655 ave 27655 max 27655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27655 Ave neighs/atom = 238.405 Neighbor list builds = 59 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 780821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780821 -513.9482 -513.9482 -292.07193 -234.70098 -122.88912 -518.62569 -513.9482 0 780900 -513.95042 -513.95042 -7.2800262 -4.0347654 -12.236572 -5.5687413 -513.95042 0 781000 -513.95048 -513.95048 -1.0832114 -3.0552832 0.91964912 -1.1140002 -513.95048 0 781100 -513.95048 -513.95048 -2.791805 2.0609575 -5.5162719 -4.9201005 -513.95048 0 781200 -513.95048 -513.95048 -0.66165188 -0.71841369 -0.71731086 -0.54923109 -513.95048 0 781300 -513.95048 -513.95048 -0.70725724 -0.24212593 -0.80203846 -1.0776073 -513.95048 0 781400 -513.95048 -513.95048 -0.13817875 0.00079781473 -0.14390647 -0.27142758 -513.95048 0 781500 -513.95048 -513.95048 -0.23058478 -0.26660358 -0.23869991 -0.18645086 -513.95048 0 781600 -513.95048 -513.95048 -0.024382211 -0.009386312 0.033219771 -0.096980092 -513.95048 0 781700 -513.95048 -513.95048 -0.0037230345 -0.0019807937 -0.0032854221 -0.0059028877 -513.95048 0 781800 -513.95048 -513.95048 -7.2043659e-05 -0.00012650964 -4.9958273e-05 -3.9663063e-05 -513.95048 0 781900 -513.95048 -513.95048 3.6530668e-07 4.181504e-07 3.0894902e-07 3.688206e-07 -513.95048 0 782000 -513.95048 -513.95048 -3.9652754e-08 2.3518012e-07 -3.6153419e-07 7.3958121e-09 -513.95048 0 782032 -513.95048 -513.95048 3.9917402e-09 6.6857961e-09 6.2615842e-09 -9.7215978e-10 -513.95048 0 Loop time of 2.09106 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 = -513.948199003 -513.950478059 -513.950478059 Force two-norm initial, final = 0.479867 1.10155e-11 Force max component initial, final = 0.412793 5.31894e-12 Final line search alpha, max atom move = 1 5.31894e-12 Iterations, force evaluations = 1211 2422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8359 | 1.8359 | 1.8359 | 0.0 | 87.80 Neigh | 0.049914 | 0.049914 | 0.049914 | 0.0 | 2.39 Comm | 0.050491 | 0.050491 | 0.050491 | 0.0 | 2.41 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.01 Modify | 0.0014782 | 0.0014782 | 0.0014782 | 0.0 | 0.07 Other | | 0.153 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27663 ave 27663 max 27663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27663 Ave neighs/atom = 238.474 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 : 782032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782032 -514.00135 -514.00135 -431.34688 -315.33977 -179.08725 -799.61361 -514.00135 0 782100 -514.00619 -514.00619 -52.061369 -16.101435 -47.016133 -93.066538 -514.00619 0 782200 -514.00654 -514.00654 10.652899 15.741412 3.7438477 12.473438 -514.00654 0 782300 -514.00657 -514.00657 2.8671058 2.3953983 1.2109254 4.9949937 -514.00657 0 782400 -514.00657 -514.00657 -3.4365696 -3.2364057 -2.7560503 -4.3172527 -514.00657 0 782500 -514.00657 -514.00657 -0.45173571 -0.50787903 -0.12742737 -0.71990072 -514.00657 0 782585 -514.00657 -514.00657 0.0177538 0.03833296 0.13844094 -0.1235125 -514.00657 0 Loop time of 1.0203 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 = -514.001353506 -514.00656918 -514.00656918 Force two-norm initial, final = 0.724643 0.000154136 Force max component initial, final = 0.63609 0.000110046 Final line search alpha, max atom move = 1 0.000110046 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83998 | 0.83998 | 0.83998 | 0.0 | 82.33 Neigh | 0.083098 | 0.083098 | 0.083098 | 0.0 | 8.14 Comm | 0.026823 | 0.026823 | 0.026823 | 0.0 | 2.63 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00063467 | 0.00063467 | 0.00063467 | 0.0 | 0.06 Other | | 0.06963 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27681 ave 27681 max 27681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27681 Ave neighs/atom = 238.629 Neighbor list builds = 118 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 782585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782585 -514.08568 -514.08568 -535.08827 -328.07955 -221.14799 -1056.0373 -514.08568 0 782600 -514.09085 -514.09085 -213.46205 -78.977599 -311.29297 -250.11558 -514.09085 0 782700 -514.0942 -514.0942 -17.325144 -97.455211 84.581455 -39.101675 -514.0942 0 782800 -514.09427 -514.09427 7.9230133 14.536547 -8.7363164 17.96881 -514.09427 0 782900 -514.09427 -514.09427 0.62292925 -2.0763718 2.5692806 1.3758789 -514.09427 0 783000 -514.09427 -514.09427 0.038093605 0.026836688 0.12026505 -0.032820923 -514.09427 0 783100 -514.09427 -514.09427 0.13620757 0.11478221 0.178355 0.11548551 -514.09427 0 783200 -514.09427 -514.09427 0.031830909 0.0019853006 0.041558608 0.051948818 -514.09427 0 783227 -514.09427 -514.09427 0.010364424 0.024553498 -0.016765871 0.023305645 -514.09427 0 Loop time of 1.30168 on 1 procs for 642 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.085675558 -514.094273956 -514.094273956 Force two-norm initial, final = 0.933115 3.25268e-05 Force max component initial, final = 0.839388 1.94985e-05 Final line search alpha, max atom move = 1 1.94985e-05 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0509 | 1.0509 | 1.0509 | 0.0 | 80.73 Neigh | 0.12411 | 0.12411 | 0.12411 | 0.0 | 9.53 Comm | 0.035242 | 0.035242 | 0.035242 | 0.0 | 2.71 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00086379 | 0.00086379 | 0.00086379 | 0.0 | 0.07 Other | | 0.09037 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27712 ave 27712 max 27712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27712 Ave neighs/atom = 238.897 Neighbor list builds = 171 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 : 783227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783227 -514.20729 -514.20729 -603.24185 -277.85317 -241.09802 -1290.7744 -514.20729 0 783300 -514.21871 -514.21871 117.15358 83.672232 182.87857 84.90994 -514.21871 0 783400 -514.21902 -514.21902 7.8768841 7.4326526 4.0371068 12.160893 -514.21902 0 783500 -514.21902 -514.21902 -0.67890343 1.6684608 -4.5075764 0.80240529 -514.21902 0 783600 -514.21902 -514.21902 0.21506626 1.9269426 -0.43726349 -0.84448038 -514.21902 0 783700 -514.21902 -514.21902 0.0065517753 0.0070209766 0.0073777178 0.0052566313 -514.21902 0 783800 -514.21902 -514.21902 0.0007795929 0.0027504723 0.0016736814 -0.002085375 -514.21902 0 783900 -514.21902 -514.21902 1.7027179e-05 5.5075145e-05 3.106396e-05 -3.5057567e-05 -514.21902 0 783950 -514.21902 -514.21902 4.3845668e-07 -3.2251911e-07 1.3555281e-06 2.8236099e-07 -514.21902 0 Loop time of 1.30003 on 1 procs for 723 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.207285188 -514.219023898 -514.219023898 Force two-norm initial, final = 1.1127 3.57267e-09 Force max component initial, final = 1.02495 1.07535e-09 Final line search alpha, max atom move = 1 1.07535e-09 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1073 | 1.1073 | 1.1073 | 0.0 | 85.18 Neigh | 0.06765 | 0.06765 | 0.06765 | 0.0 | 5.20 Comm | 0.032589 | 0.032589 | 0.032589 | 0.0 | 2.51 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00085258 | 0.00085258 | 0.00085258 | 0.0 | 0.07 Other | | 0.09144 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27771 ave 27771 max 27771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27771 Ave neighs/atom = 239.405 Neighbor list builds = 97 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 783950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783950 -514.36888 -514.36888 -636.8511 -185.74785 -237.5275 -1487.278 -514.36888 0 784000 -514.3815 -514.3815 -252.2023 -74.292165 -254.22221 -428.09253 -514.3815 0 784100 -514.38272 -514.38272 27.711759 46.440233 2.1043012 34.590743 -514.38272 0 784200 -514.38275 -514.38275 1.1879501 0.56174564 4.4149435 -1.4128389 -514.38275 0 784300 -514.38275 -514.38275 -0.96909191 0.19923901 0.17499811 -3.2815128 -514.38275 0 784400 -514.38276 -514.38276 -0.66855064 -0.80239753 -1.1861427 -0.017111625 -514.38276 0 784500 -514.38276 -514.38276 0.45644037 1.2557917 0.5500275 -0.43649806 -514.38276 0 784600 -514.38276 -514.38276 -0.23828707 -0.3571264 -0.339685 -0.018049808 -514.38276 0 784700 -514.38276 -514.38276 -0.24233587 -0.28436361 -0.28150933 -0.16113468 -514.38276 0 784800 -514.38276 -514.38276 -0.0055171559 -0.006951915 -0.0064366341 -0.0031629186 -514.38276 0 784900 -514.38276 -514.38276 -9.613556e-05 -6.7079821e-05 -0.00015638971 -6.4937153e-05 -514.38276 0 785000 -514.38276 -514.38276 -1.8599235e-07 1.0709594e-07 3.1741142e-07 -9.8248442e-07 -514.38276 0 785100 -514.38276 -514.38276 6.5738064e-09 -6.0317715e-08 -7.1326859e-10 8.0752403e-08 -514.38276 0 785105 -514.38276 -514.38276 9.7642387e-09 1.7529871e-08 6.5914817e-09 5.1713637e-09 -514.38276 0 Loop time of 2.11601 on 1 procs for 1155 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.368884715 -514.382755829 -514.382755829 Force two-norm initial, final = 1.25924 2.02637e-11 Force max component initial, final = 1.1797 1.38894e-11 Final line search alpha, max atom move = 1 1.38894e-11 Iterations, force evaluations = 1155 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7972 | 1.7972 | 1.7972 | 0.0 | 84.94 Neigh | 0.11305 | 0.11305 | 0.11305 | 0.0 | 5.34 Comm | 0.053199 | 0.053199 | 0.053199 | 0.0 | 2.51 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.01 Modify | 0.0014043 | 0.0014043 | 0.0014043 | 0.0 | 0.07 Other | | 0.1508 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27812 ave 27812 max 27812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27812 Ave neighs/atom = 239.759 Neighbor list builds = 156 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 : 785105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785105 -514.56804 -514.56804 -639.71863 -87.642128 -215.38828 -1616.1255 -514.56804 0 785200 -514.58211 -514.58211 -116.72264 -117.76312 -296.05779 63.65298 -514.58211 0 785300 -514.58249 -514.58249 -0.27661497 1.7611152 3.6874424 -6.2784026 -514.58249 0 785400 -514.5825 -514.5825 -0.077219043 -0.11705224 -0.048370231 -0.066234657 -514.5825 0 785500 -514.5825 -514.5825 -0.70122997 -0.68371854 -0.71766873 -0.70230264 -514.5825 0 785600 -514.5825 -514.5825 -0.0024209639 -0.0019252554 -0.0029106784 -0.0024269579 -514.5825 0 785621 -514.5825 -514.5825 0.00020072218 0.00023734968 0.00013589567 0.0002289212 -514.5825 0 Loop time of 0.917683 on 1 procs for 516 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.568041719 -514.58250007 -514.58250007 Force two-norm initial, final = 1.35549 3.17659e-07 Force max component initial, final = 1.28054 1.87863e-07 Final line search alpha, max atom move = 1 1.87863e-07 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77403 | 0.77403 | 0.77403 | 0.0 | 84.35 Neigh | 0.056299 | 0.056299 | 0.056299 | 0.0 | 6.13 Comm | 0.023079 | 0.023079 | 0.023079 | 0.0 | 2.51 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.06 Other | | 0.0636 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27897 ave 27897 max 27897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27897 Ave neighs/atom = 240.491 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 : 785621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785621 -514.79637 -514.79637 -603.62292 5.9083677 -166.95389 -1649.8232 -514.79637 0 785700 -514.80933 -514.80933 25.128166 19.87306 26.750519 28.760919 -514.80933 0 785800 -514.80973 -514.80973 0.88457673 0.52852582 4.2608451 -2.1356407 -514.80973 0 785900 -514.80976 -514.80976 -0.22748807 0.96691394 -0.81971851 -0.82965965 -514.80976 0 786000 -514.80976 -514.80976 0.60636903 0.97268845 -0.19875618 1.0451748 -514.80976 0 786046 -514.80976 -514.80976 0.041515743 0.045042244 0.038556609 0.040948377 -514.80976 0 Loop time of 0.818138 on 1 procs for 425 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.796371493 -514.80976155 -514.80976155 Force two-norm initial, final = 1.37755 7.48654e-05 Force max component initial, final = 1.30598 3.56201e-05 Final line search alpha, max atom move = 1 3.56201e-05 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65403 | 0.65403 | 0.65403 | 0.0 | 79.94 Neigh | 0.086582 | 0.086582 | 0.086582 | 0.0 | 10.58 Comm | 0.022444 | 0.022444 | 0.022444 | 0.0 | 2.74 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.06 Other | | 0.05444 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27926 ave 27926 max 27926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27926 Ave neighs/atom = 240.741 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 : 786046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786046 -515.04026 -515.04026 -532.2291 76.363536 -89.65729 -1583.3936 -515.04026 0 786100 -515.0507 -515.0507 -37.801751 -62.505312 33.961691 -84.861634 -515.0507 0 786200 -515.0514 -515.0514 16.344204 26.240616 34.936014 -12.144019 -515.0514 0 786300 -515.05141 -515.05141 4.0500136 6.5313794 1.6110856 4.0075759 -515.05141 0 786400 -515.05141 -515.05141 -8.1390466 -10.254881 -11.301196 -2.8610631 -515.05141 0 786500 -515.05141 -515.05141 -0.051452041 0.4564201 -0.19355882 -0.4172174 -515.05141 0 786600 -515.05141 -515.05141 -0.0026742351 0.0019630399 -0.010105529 0.00011978388 -515.05141 0 786700 -515.05141 -515.05141 -9.9432084e-06 1.1949114e-05 -2.1004253e-05 -2.0774486e-05 -515.05141 0 786800 -515.05141 -515.05141 -1.5943582e-08 1.0777408e-07 -1.1473888e-07 -4.0865945e-08 -515.05141 0 786818 -515.05141 -515.05141 3.2788374e-09 -3.5880641e-08 4.0303081e-08 5.4140717e-09 -515.05141 0 Loop time of 1.40471 on 1 procs for 772 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.040255253 -515.051406422 -515.051406422 Force two-norm initial, final = 1.32044 1.79014e-10 Force max component initial, final = 1.25238 4.11291e-11 Final line search alpha, max atom move = 1 4.11291e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1923 | 1.1923 | 1.1923 | 0.0 | 84.88 Neigh | 0.077128 | 0.077128 | 0.077128 | 0.0 | 5.49 Comm | 0.035377 | 0.035377 | 0.035377 | 0.0 | 2.52 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.02 Modify | 0.00090456 | 0.00090456 | 0.00090456 | 0.0 | 0.06 Other | | 0.09877 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27932 ave 27932 max 27932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27932 Ave neighs/atom = 240.793 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 : 786818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786818 -515.28347 -515.28347 -439.29672 102.74116 11.301394 -1431.9327 -515.28347 0 786900 -515.2918 -515.2918 -121.54012 -151.91636 -194.97423 -17.72978 -515.2918 0 787000 -515.2919 -515.2919 -3.2134589 -6.7980941 -1.9893768 -0.85290577 -515.2919 0 787100 -515.29191 -515.29191 -4.2214222 0.17131114 -4.0932219 -8.7423557 -515.29191 0 787200 -515.29191 -515.29191 1.7190208 0.089365576 1.7236118 3.344085 -515.29191 0 787300 -515.29191 -515.29191 -0.23956723 -0.083154428 -0.37971006 -0.2558372 -515.29191 0 787400 -515.29191 -515.29191 -0.00054562029 0.0020531675 0.0018334192 -0.0055234476 -515.29191 0 787495 -515.29191 -515.29191 1.0914262e-06 8.8839517e-07 8.7789792e-07 1.5079854e-06 -515.29191 0 Loop time of 1.23607 on 1 procs for 677 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.283473865 -515.291909943 -515.291909943 Force two-norm initial, final = 1.19584 3.75915e-09 Force max component initial, final = 1.13188 1.19216e-09 Final line search alpha, max atom move = 1 1.19216e-09 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.05 | 1.05 | 1.05 | 0.0 | 84.95 Neigh | 0.066822 | 0.066822 | 0.066822 | 0.0 | 5.41 Comm | 0.030895 | 0.030895 | 0.030895 | 0.0 | 2.50 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00081158 | 0.00081158 | 0.00081158 | 0.0 | 0.07 Other | | 0.08737 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27924 ave 27924 max 27924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27924 Ave neighs/atom = 240.724 Neighbor list builds = 96 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 : 787495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787495 -515.51007 -515.51007 -339.56245 73.851194 127.07512 -1219.6137 -515.51007 0 787500 -515.51388 -515.51388 43.083042 22.937826 76.74268 29.568621 -515.51388 0 787600 -515.51586 -515.51586 -1.1840213 1.3622483 3.2228456 -8.1371577 -515.51586 0 787700 -515.51587 -515.51587 1.058371 -1.6486332 2.4102675 2.4134787 -515.51587 0 787800 -515.51587 -515.51587 0.034839853 0.16366378 0.0562855 -0.11542972 -515.51587 0 787898 -515.51587 -515.51587 0.0047282019 0.012782632 0.01636779 -0.014965816 -515.51587 0 Loop time of 0.735764 on 1 procs for 403 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.510067237 -515.515870404 -515.515870404 Force two-norm initial, final = 1.0251 2.06179e-05 Force max component initial, final = 0.963615 1.29281e-05 Final line search alpha, max atom move = 1 1.29281e-05 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63195 | 0.63195 | 0.63195 | 0.0 | 85.89 Neigh | 0.032378 | 0.032378 | 0.032378 | 0.0 | 4.40 Comm | 0.018327 | 0.018327 | 0.018327 | 0.0 | 2.49 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.06 Other | | 0.05256 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27893 ave 27893 max 27893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27893 Ave neighs/atom = 240.457 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 : 787898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787898 -515.70652 -515.70652 -246.56278 -9.0818733 245.68995 -976.29642 -515.70652 0 787900 -515.70673 -515.70673 -176.11136 -245.75337 -284.50182 1.9210978 -515.70673 0 788000 -515.7101 -515.7101 -24.968971 -19.027273 -4.8699222 -51.009718 -515.7101 0 788100 -515.71013 -515.71013 -4.1122735 -0.96408044 -4.6320127 -6.7407273 -515.71013 0 788200 -515.71013 -515.71013 0.13320149 -0.26754566 -0.50314965 1.1702998 -515.71013 0 788300 -515.71013 -515.71013 0.0031944858 -0.0059254004 -0.011995268 0.027504126 -515.71013 0 788400 -515.71013 -515.71013 0.00082054817 0.0041903878 0.0028160155 -0.0045447588 -515.71013 0 788500 -515.71013 -515.71013 1.4110539e-05 -0.00011892413 3.575031e-05 0.00012550543 -515.71013 0 788594 -515.71013 -515.71013 1.5804777e-07 1.9519222e-07 -1.1341126e-07 3.9236234e-07 -515.71013 0 Loop time of 1.31548 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 = -515.706518332 -515.710132397 -515.710132397 Force two-norm initial, final = 0.840403 5.65783e-10 Force max component initial, final = 0.771137 3.09964e-10 Final line search alpha, max atom move = 1 3.09964e-10 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0821 | 1.0821 | 1.0821 | 0.0 | 82.26 Neigh | 0.10716 | 0.10716 | 0.10716 | 0.0 | 8.15 Comm | 0.034606 | 0.034606 | 0.034606 | 0.0 | 2.63 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00080538 | 0.00080538 | 0.00080538 | 0.0 | 0.06 Other | | 0.09064 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27895 ave 27895 max 27895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27895 Ave neighs/atom = 240.474 Neighbor list builds = 156 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788594 -515.86323 -515.86323 -169.81564 -133.17378 354.61581 -730.88894 -515.86323 0 788600 -515.86464 -515.86464 -52.830512 -138.90375 -36.913643 17.325852 -515.86464 0 788700 -515.86524 -515.86524 -0.25344405 1.0590662 -3.0787881 1.2593897 -515.86524 0 788800 -515.86524 -515.86524 -0.8214036 1.5542901 1.5279617 -5.5464626 -515.86524 0 788900 -515.86524 -515.86524 0.66984419 0.30810634 0.56471575 1.1367105 -515.86524 0 789000 -515.86524 -515.86524 -0.010404369 0.09105007 -0.064607605 -0.057655572 -515.86524 0 789100 -515.86524 -515.86524 8.5457707e-05 -0.00060698378 0.00028567138 0.00057768552 -515.86524 0 789156 -515.86524 -515.86524 4.263661e-05 3.236659e-05 0.00090693404 -0.0008113908 -515.86524 0 Loop time of 1.01925 on 1 procs for 562 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.863227462 -515.865240735 -515.865240735 Force two-norm initial, final = 0.682849 9.6518e-07 Force max component initial, final = 0.577188 7.16018e-07 Final line search alpha, max atom move = 1 7.16018e-07 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88303 | 0.88303 | 0.88303 | 0.0 | 86.64 Neigh | 0.037193 | 0.037193 | 0.037193 | 0.0 | 3.65 Comm | 0.02475 | 0.02475 | 0.02475 | 0.0 | 2.43 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.07 Other | | 0.07344 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27881 ave 27881 max 27881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27881 Ave neighs/atom = 240.353 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 : 789156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789156 -515.9751 -515.9751 -109.45774 -276.301 446.31509 -498.38731 -515.9751 0 789200 -515.97603 -515.97603 -24.170339 -15.474864 -38.401598 -18.634557 -515.97603 0 789300 -515.97607 -515.97607 -0.15156777 -0.086224542 -0.28052707 -0.087951712 -515.97607 0 789400 -515.97607 -515.97607 -0.32392973 -0.34898183 0.53694481 -1.1597522 -515.97607 0 789500 -515.97607 -515.97607 0.43882215 0.30807709 0.34818939 0.66019998 -515.97607 0 789600 -515.97607 -515.97607 0.066396575 0.085538974 0.086790072 0.026860679 -515.97607 0 789700 -515.97607 -515.97607 0.019613134 0.021163817 0.035434866 0.0022407203 -515.97607 0 789800 -515.97607 -515.97607 0.00075319201 0.0048331865 0.00058608337 -0.0031596938 -515.97607 0 789900 -515.97607 -515.97607 4.1407827e-06 -0.00037104819 -0.00020275163 0.00058622217 -515.97607 0 790000 -515.97607 -515.97607 9.100442e-08 -1.7695926e-07 3.826866e-07 6.7285928e-08 -515.97607 0 790020 -515.97607 -515.97607 -5.4720505e-09 -2.9920769e-08 1.9963024e-08 -6.4584071e-09 -515.97607 0 Loop time of 1.47082 on 1 procs for 864 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 = -515.975096527 -515.976067374 -515.976067374 Force two-norm initial, final = 0.589798 3.23407e-11 Force max component initial, final = 0.393534 2.36268e-11 Final line search alpha, max atom move = 1 2.36268e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2928 | 1.2928 | 1.2928 | 0.0 | 87.89 Neigh | 0.03724 | 0.03724 | 0.03724 | 0.0 | 2.53 Comm | 0.035093 | 0.035093 | 0.035093 | 0.0 | 2.39 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.01 Modify | 0.001013 | 0.001013 | 0.001013 | 0.0 | 0.07 Other | | 0.1045 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27885 ave 27885 max 27885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27885 Ave neighs/atom = 240.388 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 : 790020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790020 -516.04139 -516.04139 -61.289982 -413.97325 516.20371 -286.1004 -516.04139 0 790100 -516.04178 -516.04178 -0.67653778 1.0059245 -0.75995179 -2.275586 -516.04178 0 790200 -516.04178 -516.04178 -0.31844435 -0.50810145 -0.25118318 -0.19604843 -516.04178 0 790300 -516.04178 -516.04178 -0.0020978574 0.024715236 -0.0043543416 -0.026654466 -516.04178 0 790400 -516.04178 -516.04178 -0.0019344405 -0.0023513201 -0.0018460472 -0.0016059541 -516.04178 0 790500 -516.04178 -516.04178 6.40592e-08 1.1314068e-07 2.4192167e-07 -1.6288475e-07 -516.04178 0 790526 -516.04178 -516.04178 -5.8453012e-09 -9.5500289e-09 -7.6338746e-09 -3.5200005e-10 -516.04178 0 Loop time of 0.881058 on 1 procs for 506 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.041386344 -516.041778568 -516.041778568 Force two-norm initial, final = 0.575585 1.11576e-11 Force max component initial, final = 0.407575 7.54153e-12 Final line search alpha, max atom move = 1 7.54153e-12 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77115 | 0.77115 | 0.77115 | 0.0 | 87.53 Neigh | 0.025002 | 0.025002 | 0.025002 | 0.0 | 2.84 Comm | 0.021181 | 0.021181 | 0.021181 | 0.0 | 2.40 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.06 Other | | 0.06304 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27915 ave 27915 max 27915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27915 Ave neighs/atom = 240.647 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 : 790526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790526 -516.06523 -516.06523 -21.274976 -524.3927 560.69639 -100.12861 -516.06523 0 790600 -516.06538 -516.06538 -0.7751873 4.4620197 -3.0527935 -3.7347881 -516.06538 0 790700 -516.06539 -516.06539 0.20781115 0.52078696 -1.3679095 1.470556 -516.06539 0 790800 -516.06539 -516.06539 0.12788119 -0.016934115 0.3183977 0.082179971 -516.06539 0 790900 -516.06539 -516.06539 0.01326217 0.014287163 -0.35936308 0.38486243 -516.06539 0 791000 -516.06539 -516.06539 0.00046162282 -0.0016662799 -0.0031588955 0.0062100439 -516.06539 0 791093 -516.06539 -516.06539 -8.3517278e-07 -6.0568576e-06 -7.2684234e-06 1.0819763e-05 -516.06539 0 Loop time of 0.954151 on 1 procs for 567 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.065225162 -516.06538542 -516.06538542 Force two-norm initial, final = 0.612137 2.33765e-08 Force max component initial, final = 0.442689 8.54277e-09 Final line search alpha, max atom move = 1 8.54277e-09 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85623 | 0.85623 | 0.85623 | 0.0 | 89.74 Neigh | 0.0048916 | 0.0048916 | 0.0048916 | 0.0 | 0.51 Comm | 0.02194 | 0.02194 | 0.02194 | 0.0 | 2.30 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.07 Other | | 0.07031 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27923 ave 27923 max 27923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27923 Ave neighs/atom = 240.716 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 : 791093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791093 -516.05284 -516.05284 14.110548 -591.02003 577.74194 55.609733 -516.05284 0 791100 -516.05298 -516.05298 4.9009798 7.3826187 3.5377728 3.7825477 -516.05298 0 791200 -516.05299 -516.05299 0.94998473 2.7430871 0.23818501 -0.13131794 -516.05299 0 791300 -516.05299 -516.05299 0.32842684 -0.10304837 0.77445152 0.31387736 -516.05299 0 791400 -516.05299 -516.05299 0.16497135 -0.25479879 0.17544912 0.57426371 -516.05299 0 791500 -516.05299 -516.05299 -0.0063769629 0.027126886 -0.1228171 0.076559322 -516.05299 0 791600 -516.05299 -516.05299 -5.9737964e-05 0.0029977317 -0.0099942569 0.0068173113 -516.05299 0 791700 -516.05299 -516.05299 2.006024e-05 9.0159284e-06 0.00063176389 -0.0005805991 -516.05299 0 791780 -516.05299 -516.05299 -6.2667067e-06 -8.8543147e-05 0.00021544392 -0.00014570089 -516.05299 0 Loop time of 1.14763 on 1 procs for 687 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.052838189 -516.052988449 -516.052988449 Force two-norm initial, final = 0.654318 2.20072e-07 Force max component initial, final = 0.466625 1.70051e-07 Final line search alpha, max atom move = 1 1.70051e-07 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0323 | 1.0323 | 1.0323 | 0.0 | 89.95 Neigh | 0.0046751 | 0.0046751 | 0.0046751 | 0.0 | 0.41 Comm | 0.026298 | 0.026298 | 0.026298 | 0.0 | 2.29 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.07 Other | | 0.0834 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27915 ave 27915 max 27915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27915 Ave neighs/atom = 240.647 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 : 791780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791780 -516.01258 -516.01258 47.741822 -604.00597 567.0913 180.14013 -516.01258 0 791800 -516.01282 -516.01282 -6.112296 -1.5034839 -10.608307 -6.2250975 -516.01282 0 791900 -516.01283 -516.01283 -1.5819173 -1.4999322 -1.9582415 -1.2875783 -516.01283 0 792000 -516.01283 -516.01283 0.0063007644 0.044766508 -0.022697926 -0.0031662882 -516.01283 0 792022 -516.01283 -516.01283 0.0067950067 0.01114274 0.010076523 -0.00083424271 -516.01283 0 Loop time of 0.427318 on 1 procs for 242 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 = -516.012582781 -516.012832043 -516.012832043 Force two-norm initial, final = 0.671518 1.26593e-05 Force max component initial, final = 0.476881 8.80044e-06 Final line search alpha, max atom move = 1 8.80044e-06 Iterations, force evaluations = 242 484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36575 | 0.36575 | 0.36575 | 0.0 | 85.59 Neigh | 0.020705 | 0.020705 | 0.020705 | 0.0 | 4.85 Comm | 0.010532 | 0.010532 | 0.010532 | 0.0 | 2.46 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.07 Other | | 0.02995 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27899 ave 27899 max 27899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27899 Ave neighs/atom = 240.509 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 : 792022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792022 -515.95393 -515.95393 81.988338 -560.24545 530.25968 275.95078 -515.95393 0 792100 -515.9543 -515.9543 -3.29986 -4.109586 -2.6988501 -3.091144 -515.9543 0 792200 -515.9543 -515.9543 0.23306399 0.38535187 0.11975065 0.19408946 -515.9543 0 792299 -515.9543 -515.9543 0.018816192 -0.10623737 0.18366466 -0.020978719 -515.9543 0 Loop time of 0.459078 on 1 procs for 277 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.953928228 -515.954299886 -515.954299886 Force two-norm initial, final = 0.65153 0.000175707 Force max component initial, final = 0.442343 0.000144986 Final line search alpha, max atom move = 1 0.000144986 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40397 | 0.40397 | 0.40397 | 0.0 | 88.00 Neigh | 0.01175 | 0.01175 | 0.01175 | 0.0 | 2.56 Comm | 0.011004 | 0.011004 | 0.011004 | 0.0 | 2.40 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.01 Modify | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.07 Other | | 0.03202 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27907 ave 27907 max 27907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27907 Ave neighs/atom = 240.578 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 : 792299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792299 -515.8865 -515.8865 118.18373 -463.37949 470.39493 347.53574 -515.8865 0 792300 -515.8866 -515.8866 -168.87488 -198.75473 -105.67256 -202.19733 -515.8866 0 792400 -515.88697 -515.88697 1.7426384 5.2423004 -1.1905603 1.1761751 -515.88697 0 792500 -515.88697 -515.88697 0.062957736 0.075243145 0.094856015 0.018774048 -515.88697 0 792600 -515.88697 -515.88697 0.0025431703 -0.0046993043 0.0063390689 0.0059897461 -515.88697 0 792700 -515.88697 -515.88697 1.2641378e-06 -5.0025699e-05 -4.6150442e-05 9.9968554e-05 -515.88697 0 792760 -515.88697 -515.88697 -1.0043834e-08 5.4981587e-09 -6.5461103e-09 -2.9083549e-08 -515.88697 0 Loop time of 0.794955 on 1 procs for 461 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 = -515.886500466 -515.886966242 -515.886966242 Force two-norm initial, final = 0.596335 9.23707e-11 Force max component initial, final = 0.371419 2.29631e-11 Final line search alpha, max atom move = 1 2.29631e-11 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69105 | 0.69105 | 0.69105 | 0.0 | 86.93 Neigh | 0.02769 | 0.02769 | 0.02769 | 0.0 | 3.48 Comm | 0.019311 | 0.019311 | 0.019311 | 0.0 | 2.43 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.01 Modify | 0.00050664 | 0.00050664 | 0.00050664 | 0.0 | 0.06 Other | | 0.05628 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27943 ave 27943 max 27943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27943 Ave neighs/atom = 240.888 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 : 792760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792760 -515.81919 -515.81919 151.83481 -327.60322 391.09574 392.01191 -515.81919 0 792800 -515.81967 -515.81967 -4.4858822 1.0480939 -2.471318 -12.034423 -515.81967 0 792900 -515.81969 -515.81969 2.0936174 2.0921994 1.9607257 2.2279272 -515.81969 0 793000 -515.81969 -515.81969 0.13786031 0.10021515 0.6119372 -0.29857143 -515.81969 0 793100 -515.81969 -515.81969 -0.31003562 -0.68449408 -0.32147857 0.075865775 -515.81969 0 793124 -515.81969 -515.81969 0.046681419 0.048242218 0.038713162 0.053088878 -515.81969 0 Loop time of 0.62009 on 1 procs for 364 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 = -515.819194536 -515.819693148 -515.819693148 Force two-norm initial, final = 0.516993 0.000100068 Force max component initial, final = 0.309551 4.192e-05 Final line search alpha, max atom move = 1 4.192e-05 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54457 | 0.54457 | 0.54457 | 0.0 | 87.82 Neigh | 0.016053 | 0.016053 | 0.016053 | 0.0 | 2.59 Comm | 0.014864 | 0.014864 | 0.014864 | 0.0 | 2.40 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.06 Other | | 0.04413 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27931 ave 27931 max 27931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27931 Ave neighs/atom = 240.784 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 : 793124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793124 -515.75935 -515.75935 171.60834 -183.60412 297.23055 401.19858 -515.75935 0 793200 -515.75979 -515.75979 3.8429368 14.21196 -10.079612 7.3964621 -515.75979 0 793300 -515.7598 -515.7598 -0.33530645 -2.3471037 0.41560606 0.92557826 -515.7598 0 793400 -515.7598 -515.7598 0.005754473 -0.55087042 0.35549297 0.21264087 -515.7598 0 793500 -515.7598 -515.7598 -0.00043646917 -0.00037779239 -0.00035292882 -0.00057868629 -515.7598 0 793600 -515.7598 -515.7598 -6.2955719e-07 -1.4515365e-06 -2.0731197e-07 -2.2982309e-07 -515.7598 0 793652 -515.7598 -515.7598 -1.1532977e-08 -6.5890501e-10 -5.989544e-09 -2.7950481e-08 -515.7598 0 Loop time of 0.92697 on 1 procs for 528 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.759349149 -515.759801522 -515.759801522 Force two-norm initial, final = 0.429356 2.31525e-11 Force max component initial, final = 0.316836 2.20726e-11 Final line search alpha, max atom move = 1 2.20726e-11 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79689 | 0.79689 | 0.79689 | 0.0 | 85.97 Neigh | 0.041477 | 0.041477 | 0.041477 | 0.0 | 4.47 Comm | 0.022872 | 0.022872 | 0.022872 | 0.0 | 2.47 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.07 Other | | 0.06497 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27931 ave 27931 max 27931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27931 Ave neighs/atom = 240.784 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 : 793652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793652 -515.71245 -515.71245 158.995 -82.990209 191.09604 368.87918 -515.71245 0 793700 -515.71276 -515.71276 -14.390615 -25.890956 -16.850294 -0.43059688 -515.71276 0 793800 -515.71278 -515.71278 -2.0785401 -5.4715162 4.5737653 -5.3378695 -515.71278 0 793900 -515.71278 -515.71278 2.6995336 1.6145202 1.7202506 4.7638299 -515.71278 0 794000 -515.71278 -515.71278 -0.22508474 0.58572398 -0.69951287 -0.56146533 -515.71278 0 794100 -515.71278 -515.71278 -0.063041809 -0.049304296 -0.086222241 -0.053598891 -515.71278 0 794200 -515.71278 -515.71278 0.00035989952 0.00085739788 0.0010997434 -0.00087744276 -515.71278 0 794300 -515.71278 -515.71278 -0.00015508396 -0.00030059967 -0.00025994487 9.5292663e-05 -515.71278 0 794400 -515.71278 -515.71278 2.3287863e-06 2.3713901e-06 2.4801979e-06 2.1347709e-06 -515.71278 0 794452 -515.71278 -515.71278 -1.2846376e-09 -1.5191361e-09 -2.7458334e-09 4.1105661e-10 -515.71278 0 Loop time of 1.40182 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 = -515.712454326 -515.712781681 -515.712781681 Force two-norm initial, final = 0.341904 5.75958e-12 Force max component initial, final = 0.291345 2.16887e-12 Final line search alpha, max atom move = 1 2.16887e-12 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2177 | 1.2177 | 1.2177 | 0.0 | 86.87 Neigh | 0.048434 | 0.048434 | 0.048434 | 0.0 | 3.46 Comm | 0.033943 | 0.033943 | 0.033943 | 0.0 | 2.42 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.02 Modify | 0.0009222 | 0.0009222 | 0.0009222 | 0.0 | 0.07 Other | | 0.1006 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27915 ave 27915 max 27915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27915 Ave neighs/atom = 240.647 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 : 794452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794452 -515.68218 -515.68218 116.49414 -30.71508 77.898325 302.29919 -515.68218 0 794500 -515.68234 -515.68234 -1.9284327 -3.130484 7.0094459 -9.6642599 -515.68234 0 794600 -515.68235 -515.68235 0.27001405 0.71629634 0.14045263 -0.046706832 -515.68235 0 794700 -515.68235 -515.68235 0.11893185 0.074398964 0.26197225 0.020424332 -515.68235 0 794800 -515.68235 -515.68235 0.0018304051 0.0030253439 0.0016867865 0.00077908492 -515.68235 0 794900 -515.68235 -515.68235 -1.8004688e-08 1.0972841e-05 2.6872516e-06 -1.3714106e-05 -515.68235 0 794976 -515.68235 -515.68235 3.5085618e-08 4.5719159e-08 5.2031648e-08 7.5060472e-09 -515.68235 0 Loop time of 0.8892 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 = -515.682175123 -515.68234958 -515.68234958 Force two-norm initial, final = 0.251692 5.53188e-11 Force max component initial, final = 0.238784 4.11033e-11 Final line search alpha, max atom move = 1 4.11033e-11 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78832 | 0.78832 | 0.78832 | 0.0 | 88.65 Neigh | 0.014825 | 0.014825 | 0.014825 | 0.0 | 1.67 Comm | 0.02097 | 0.02097 | 0.02097 | 0.0 | 2.36 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.07 Other | | 0.06437 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27925 ave 27925 max 27925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27925 Ave neighs/atom = 240.733 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 : 794976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794976 -515.6702 -515.6702 56.289757 -5.2633605 -36.849351 210.98198 -515.6702 0 795000 -515.67025 -515.67025 20.278168 12.578573 2.7800672 45.475865 -515.67025 0 795100 -515.67026 -515.67026 0.74308733 1.0739724 0.76980577 0.38548383 -515.67026 0 795200 -515.67026 -515.67026 0.46648068 0.078718048 0.52161142 0.79911257 -515.67026 0 795300 -515.67026 -515.67026 0.049970144 0.062554326 0.087054764 0.00030134076 -515.67026 0 795400 -515.67026 -515.67026 -0.0058993841 -0.0047862284 -0.0058628456 -0.0070490782 -515.67026 0 795500 -515.67026 -515.67026 8.0051074e-05 9.612488e-05 7.9499154e-05 6.4529189e-05 -515.67026 0 795600 -515.67026 -515.67026 -3.1619128e-08 -1.8609299e-07 -1.9719677e-08 1.1095529e-07 -515.67026 0 795700 -515.67026 -515.67026 -9.7877432e-08 -3.3916047e-08 -1.5802502e-07 -1.0169123e-07 -515.67026 0 795772 -515.67026 -515.67026 -2.4100185e-09 2.7285664e-09 5.0329237e-09 -1.4991546e-08 -515.67026 0 Loop time of 1.33465 on 1 procs for 796 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.670197861 -515.670260675 -515.670260675 Force two-norm initial, final = 0.17047 1.32475e-11 Force max component initial, final = 0.166667 1.18422e-11 Final line search alpha, max atom move = 1 1.18422e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1907 | 1.1907 | 1.1907 | 0.0 | 89.21 Neigh | 0.013513 | 0.013513 | 0.013513 | 0.0 | 1.01 Comm | 0.031411 | 0.031411 | 0.031411 | 0.0 | 2.35 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.07 Other | | 0.09795 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 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 : 795772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795772 -515.67631 -515.67631 -9.9910942 16.416313 -148.98343 102.59383 -515.67631 0 795800 -515.67634 -515.67634 0.63012451 -2.0078713 0.06369213 3.8345527 -515.67634 0 795900 -515.67634 -515.67634 0.16205953 -0.93923443 0.82010115 0.60531186 -515.67634 0 796000 -515.67634 -515.67634 -0.17998769 -0.2210375 -0.22976356 -0.089162011 -515.67634 0 796100 -515.67634 -515.67634 0.052596622 0.093117821 0.036058555 0.028613491 -515.67634 0 796200 -515.67634 -515.67634 -1.6342031e-05 -0.00015484092 -7.6262763e-05 0.0001820776 -515.67634 0 796300 -515.67634 -515.67634 2.5505675e-06 1.4283406e-06 2.6666275e-06 3.5567343e-06 -515.67634 0 796400 -515.67634 -515.67634 4.2912255e-09 -1.9546973e-09 2.2425178e-08 -7.5968043e-09 -515.67634 0 796408 -515.67634 -515.67634 -3.7012793e-08 -9.3307983e-08 4.4178309e-09 -2.2148226e-08 -515.67634 0 Loop time of 1.05819 on 1 procs for 636 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.676306128 -515.676343463 -515.676343463 Force two-norm initial, final = 0.146846 8.08159e-11 Force max component initial, final = 0.117695 7.3711e-11 Final line search alpha, max atom move = 1 7.3711e-11 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94917 | 0.94917 | 0.94917 | 0.0 | 89.70 Neigh | 0.0050519 | 0.0050519 | 0.0050519 | 0.0 | 0.48 Comm | 0.024768 | 0.024768 | 0.024768 | 0.0 | 2.34 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.07 Other | | 0.07832 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 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 : 796408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796408 -515.69863 -515.69863 -66.221996 63.755214 -254.35991 -8.0612904 -515.69863 0 796500 -515.69873 -515.69873 -0.64814668 0.28010437 0.079135791 -2.3036802 -515.69873 0 796600 -515.69873 -515.69873 -0.0786391 -0.3007723 -0.14643642 0.21129142 -515.69873 0 796700 -515.69873 -515.69873 0.06698352 -0.062878019 0.058531228 0.20529735 -515.69873 0 796800 -515.69873 -515.69873 0.0029526044 0.0026592372 0.0033743928 0.0028241832 -515.69873 0 796900 -515.69873 -515.69873 -8.510862e-05 3.9495337e-05 -0.00015629366 -0.00013852753 -515.69873 0 796954 -515.69873 -515.69873 1.1789002e-06 1.7574399e-06 2.3118324e-06 -5.3257172e-07 -515.69873 0 Loop time of 0.923122 on 1 procs for 546 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.698629734 -515.698729727 -515.698729727 Force two-norm initial, final = 0.214673 3.83515e-09 Force max component initial, final = 0.200941 1.8264e-09 Final line search alpha, max atom move = 1 1.8264e-09 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83247 | 0.83247 | 0.83247 | 0.0 | 90.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021325 | 0.021325 | 0.021325 | 0.0 | 2.31 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.07 Other | | 0.0686 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27943 ave 27943 max 27943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27943 Ave neighs/atom = 240.888 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 : 796954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796954 -515.7339 -515.7339 -94.645595 163.76516 -348.53976 -99.162187 -515.7339 0 797000 -515.7341 -515.7341 -5.8259714 3.5374216 -20.165151 -0.8501843 -515.7341 0 797100 -515.73411 -515.73411 -1.7480746 -1.7331658 -1.5407953 -1.9702626 -515.73411 0 797200 -515.73411 -515.73411 -0.55730557 -0.83121152 -0.60062924 -0.24007595 -515.73411 0 797300 -515.73411 -515.73411 -0.57733746 -0.70990804 -0.58771103 -0.43439329 -515.73411 0 797400 -515.73411 -515.73411 0.0021909828 0.0057570404 -0.009895328 0.010711236 -515.73411 0 797500 -515.73411 -515.73411 2.1341888e-05 0.00036588646 0.00080683688 -0.0011086977 -515.73411 0 797524 -515.73411 -515.73411 -0.00010760181 2.0394355e-05 -0.00014009707 -0.00020310271 -515.73411 0 Loop time of 0.964628 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 = -515.733902742 -515.73410627 -515.73410627 Force two-norm initial, final = 0.32268 4.93157e-07 Force max component initial, final = 0.27533 1.60436e-07 Final line search alpha, max atom move = 1 1.60436e-07 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86462 | 0.86462 | 0.86462 | 0.0 | 89.63 Neigh | 0.0048542 | 0.0048542 | 0.0048542 | 0.0 | 0.50 Comm | 0.02259 | 0.02259 | 0.02259 | 0.0 | 2.34 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.07 Other | | 0.07175 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27977 ave 27977 max 27977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27977 Ave neighs/atom = 241.181 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 : 797524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797524 -515.77738 -515.77738 -100.01991 290.17899 -429.96335 -160.27539 -515.77738 0 797600 -515.77766 -515.77766 4.5455571 8.8689767 3.6668575 1.1008372 -515.77766 0 797700 -515.77766 -515.77766 3.0713902 1.6733146 2.8903532 4.6505027 -515.77766 0 797800 -515.77766 -515.77766 3.0242352 2.0853995 2.0450685 4.9422377 -515.77766 0 797900 -515.77767 -515.77767 0.20649728 -1.3742629 3.958155 -1.9644003 -515.77767 0 797972 -515.77767 -515.77767 0.029240711 0.0080315549 -0.083200028 0.16289061 -515.77767 0 Loop time of 0.752065 on 1 procs for 448 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.777376062 -515.777666224 -515.777666224 Force two-norm initial, final = 0.436551 0.000185448 Force max component initial, final = 0.339628 0.000128665 Final line search alpha, max atom move = 1 0.000128665 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66466 | 0.66466 | 0.66466 | 0.0 | 88.38 Neigh | 0.014951 | 0.014951 | 0.014951 | 0.0 | 1.99 Comm | 0.018092 | 0.018092 | 0.018092 | 0.0 | 2.41 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.07 Other | | 0.05372 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27991 ave 27991 max 27991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27991 Ave neighs/atom = 241.302 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 : 797972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797972 -515.82246 -515.82246 -90.957812 408.03901 -496.52484 -184.3876 -515.82246 0 798000 -515.82277 -515.82277 -38.258611 -53.422335 -1.6872484 -59.666248 -515.82277 0 798100 -515.82278 -515.82278 0.011282948 -0.079615693 -0.034063609 0.14752815 -515.82278 0 798200 -515.82278 -515.82278 -0.013224195 -0.043905192 -0.041199257 0.045431864 -515.82278 0 798300 -515.82278 -515.82278 -0.009387688 -0.025563534 0.0057408447 -0.0083403746 -515.82278 0 798400 -515.82278 -515.82278 -1.4111283e-07 -5.9611939e-07 -5.7417304e-07 7.4695393e-07 -515.82278 0 798500 -515.82278 -515.82278 -7.9982789e-07 -6.9629154e-07 -1.0601731e-06 -6.4301908e-07 -515.82278 0 798519 -515.82278 -515.82278 6.3140706e-09 -2.6035642e-07 -2.026797e-07 4.8197833e-07 -515.82278 0 Loop time of 0.939441 on 1 procs for 547 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.822464238 -515.822781493 -515.822781493 Force two-norm initial, final = 0.533893 4.63494e-10 Force max component initial, final = 0.392175 3.80686e-10 Final line search alpha, max atom move = 1 3.80686e-10 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82743 | 0.82743 | 0.82743 | 0.0 | 88.08 Neigh | 0.019181 | 0.019181 | 0.019181 | 0.0 | 2.04 Comm | 0.022683 | 0.022683 | 0.022683 | 0.0 | 2.41 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.07 Other | | 0.06939 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28025 ave 28025 max 28025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28025 Ave neighs/atom = 241.595 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 : 798519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798519 -515.861 -515.861 -68.936547 502.01806 -543.83271 -164.99499 -515.861 0 798600 -515.86127 -515.86127 -7.9157369 -8.5323983 5.3929164 -20.607729 -515.86127 0 798700 -515.86127 -515.86127 0.4667895 0.039878298 0.3257648 1.0347254 -515.86127 0 798800 -515.86127 -515.86127 0.029126217 0.060561866 0.041104435 -0.01428765 -515.86127 0 798900 -515.86127 -515.86127 0.00032386991 0.00058456293 -0.00033213045 0.00071917723 -515.86127 0 799000 -515.86127 -515.86127 5.1149488e-07 8.1625506e-08 7.3691051e-07 7.1594862e-07 -515.86127 0 799050 -515.86127 -515.86127 -7.1493819e-08 2.1116987e-07 6.7846651e-08 -4.9349798e-07 -515.86127 0 Loop time of 0.927248 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 = -515.861000424 -515.861271024 -515.861271024 Force two-norm initial, final = 0.602242 4.63799e-10 Force max component initial, final = 0.429511 3.89762e-10 Final line search alpha, max atom move = 1 3.89762e-10 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81617 | 0.81617 | 0.81617 | 0.0 | 88.02 Neigh | 0.019752 | 0.019752 | 0.019752 | 0.0 | 2.13 Comm | 0.022115 | 0.022115 | 0.022115 | 0.0 | 2.39 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.07 Other | | 0.0684 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28021 ave 28021 max 28021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28021 Ave neighs/atom = 241.56 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 : 799050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799050 -515.88393 -515.88393 -36.552719 558.13703 -568.18203 -99.613156 -515.88393 0 799100 -515.88411 -515.88411 0.91406406 1.8584852 -0.29030094 1.1740079 -515.88411 0 799200 -515.88411 -515.88411 0.46601149 0.88915693 1.2089184 -0.70004086 -515.88411 0 799300 -515.88411 -515.88411 -0.21295325 -0.10107108 -0.045766408 -0.49202225 -515.88411 0 799400 -515.88411 -515.88411 -0.01086043 -0.0029671491 -0.024358928 -0.0052552117 -515.88411 0 799500 -515.88411 -515.88411 -1.2531613e-06 -1.1496815e-06 -1.5873243e-06 -1.022478e-06 -515.88411 0 799579 -515.88411 -515.88411 -1.6525527e-09 -1.1069747e-10 -2.5899791e-09 -2.2569814e-09 -515.88411 0 Loop time of 0.876584 on 1 procs for 529 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.883926106 -515.884108317 -515.884108317 Force two-norm initial, final = 0.634971 4.56517e-12 Force max component initial, final = 0.448717 2.04591e-12 Final line search alpha, max atom move = 1 2.04591e-12 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77793 | 0.77793 | 0.77793 | 0.0 | 88.75 Neigh | 0.012885 | 0.012885 | 0.012885 | 0.0 | 1.47 Comm | 0.020874 | 0.020874 | 0.020874 | 0.0 | 2.38 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00061965 | 0.00061965 | 0.00061965 | 0.0 | 0.07 Other | | 0.06415 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28009 ave 28009 max 28009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28009 Ave neighs/atom = 241.457 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 : 799579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799579 -515.88224 -515.88224 2.6112817 565.86268 -566.4998 8.470964 -515.88224 0 799600 -515.88237 -515.88237 -7.1700597 -10.068106 -6.9986787 -4.4433943 -515.88237 0 799700 -515.88237 -515.88237 -0.82134994 0.24731786 0.47527853 -3.1866462 -515.88237 0 799800 -515.88237 -515.88237 0.31185542 0.28497017 0.5555367 0.095059385 -515.88237 0 799900 -515.88237 -515.88237 0.31393764 0.35270904 -0.24630859 0.83541247 -515.88237 0 800000 -515.88237 -515.88237 -0.017250077 -0.011757753 -0.051633095 0.011640618 -515.88237 0 800100 -515.88237 -515.88237 -1.8994774e-05 2.4192125e-05 -2.4215177e-05 -5.6961271e-05 -515.88237 0 800200 -515.88237 -515.88237 -8.456179e-09 -2.3831587e-08 -9.0535184e-09 7.5165683e-09 -515.88237 0 800294 -515.88237 -515.88237 -1.7554187e-09 -8.7009669e-09 -6.4926614e-09 9.9273721e-09 -515.88237 0 Loop time of 1.19875 on 1 procs for 715 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.882242257 -515.882373938 -515.882373938 Force two-norm initial, final = 0.632477 1.25272e-11 Force max component initial, final = 0.447374 7.8398e-12 Final line search alpha, max atom move = 1 7.8398e-12 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0802 | 1.0802 | 1.0802 | 0.0 | 90.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027477 | 0.027477 | 0.027477 | 0.0 | 2.29 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.07 Other | | 0.09007 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28007 ave 28007 max 28007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28007 Ave neighs/atom = 241.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 800294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800294 -515.84811 -515.84811 45.188481 521.24053 -537.50876 151.83367 -515.84811 0 800300 -515.84831 -515.84831 2.6957919 -3.9537486 21.868292 -9.8271679 -515.84831 0 800400 -515.84834 -515.84834 0.39398012 -3.3578364 1.6377975 2.9019793 -515.84834 0 800500 -515.84834 -515.84834 0.021313877 0.21969728 -0.022731862 -0.13302379 -515.84834 0 800600 -515.84834 -515.84834 -0.0097819899 0.00044382986 -0.01123867 -0.01855113 -515.84834 0 800700 -515.84834 -515.84834 -3.1657594e-09 -9.5049456e-06 3.7153691e-05 -2.7658242e-05 -515.84834 0 800718 -515.84834 -515.84834 -0.00020766066 -8.5614617e-05 -0.00032227509 -0.00021509227 -515.84834 0 Loop time of 0.73387 on 1 procs for 424 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.848113355 -515.848343144 -515.848343144 Force two-norm initial, final = 0.605645 3.17797e-07 Force max component initial, final = 0.42448 2.54585e-07 Final line search alpha, max atom move = 1 2.54585e-07 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64793 | 0.64793 | 0.64793 | 0.0 | 88.29 Neigh | 0.012954 | 0.012954 | 0.012954 | 0.0 | 1.77 Comm | 0.017683 | 0.017683 | 0.017683 | 0.0 | 2.41 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.07 Other | | 0.05467 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28014 ave 28014 max 28014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28014 Ave neighs/atom = 241.5 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 : 800718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800718 -515.77596 -515.77596 88.835423 428.58774 -482.17398 320.09251 -515.77596 0 800800 -515.77655 -515.77655 18.111839 30.872026 9.2825415 14.180948 -515.77655 0 800900 -515.77656 -515.77656 1.242517 1.4997969 1.0833162 1.1444378 -515.77656 0 801000 -515.77656 -515.77656 0.53537651 0.5659992 0.61517474 0.42495558 -515.77656 0 801100 -515.77656 -515.77656 -0.025126407 -0.05941833 -0.0057117913 -0.010249098 -515.77656 0 801200 -515.77656 -515.77656 0.00016501167 0.0011242906 -0.0011786735 0.00054941793 -515.77656 0 801300 -515.77656 -515.77656 -1.0181494e-05 0.00081466675 -0.00073893811 -0.00010627312 -515.77656 0 801371 -515.77656 -515.77656 -0.00017584455 -0.00035701912 1.4632104e-05 -0.00018514662 -515.77656 0 Loop time of 1.15332 on 1 procs for 653 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.775964642 -515.77655761 -515.77655761 Force two-norm initial, final = 0.578822 4.18155e-07 Force max component initial, final = 0.380796 2.81928e-07 Final line search alpha, max atom move = 1 2.81928e-07 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0071 | 1.0071 | 1.0071 | 0.0 | 87.32 Neigh | 0.032095 | 0.032095 | 0.032095 | 0.0 | 2.78 Comm | 0.028113 | 0.028113 | 0.028113 | 0.0 | 2.44 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.07 Other | | 0.08505 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28018 ave 28018 max 28018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28018 Ave neighs/atom = 241.534 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 : 801371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801371 -515.6634 -515.6634 132.71011 300.46908 -403.92467 501.58592 -515.6634 0 801400 -515.66463 -515.66463 -75.34355 58.031383 -236.32156 -47.740478 -515.66463 0 801500 -515.66471 -515.66471 -1.7021345 -12.605566 7.4557272 0.043434969 -515.66471 0 801600 -515.66472 -515.66472 0.67685559 2.4105417 0.58091716 -0.96089211 -515.66472 0 801700 -515.66472 -515.66472 1.5243782 2.809013 -1.1510032 2.9151249 -515.66472 0 801800 -515.66472 -515.66472 -0.050431607 -0.081268903 -0.034773027 -0.03525289 -515.66472 0 801900 -515.66472 -515.66472 -0.060252639 -0.016058747 -0.045508976 -0.11919019 -515.66472 0 802000 -515.66472 -515.66472 -0.0024114044 -0.0042223297 -0.0010091589 -0.0020027247 -515.66472 0 802100 -515.66472 -515.66472 -0.00049765182 -0.00044860066 -0.00055359788 -0.0004907569 -515.66472 0 802200 -515.66472 -515.66472 -3.1362555e-08 -8.0348147e-08 8.6047876e-08 -9.9787396e-08 -515.66472 0 802233 -515.66472 -515.66472 1.5372756e-09 2.2342018e-09 1.2236394e-09 1.1539855e-09 -515.66472 0 Loop time of 1.49568 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 = -515.663402412 -515.664716689 -515.664716689 Force two-norm initial, final = 0.58547 4.35227e-12 Force max component initial, final = 0.396159 1.76468e-12 Final line search alpha, max atom move = 1 1.76468e-12 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.301 | 1.301 | 1.301 | 0.0 | 86.98 Neigh | 0.047461 | 0.047461 | 0.047461 | 0.0 | 3.17 Comm | 0.03656 | 0.03656 | 0.03656 | 0.0 | 2.44 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.02 Modify | 0.0010409 | 0.0010409 | 0.0010409 | 0.0 | 0.07 Other | | 0.1094 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27995 ave 27995 max 27995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27995 Ave neighs/atom = 241.336 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 : 802233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802233 -515.51181 -515.51181 177.66697 156.11218 -308.46525 685.35398 -515.51181 0 802300 -515.51421 -515.51421 -10.110947 4.2212901 -2.9725881 -31.581543 -515.51421 0 802400 -515.51424 -515.51424 -2.7181736 4.1764904 -9.9330512 -2.3979598 -515.51424 0 802500 -515.51425 -515.51425 -0.026584588 -0.036221275 0.026181571 -0.069714061 -515.51425 0 802600 -515.51425 -515.51425 -0.020399887 -0.028081913 -0.027211554 -0.0059061945 -515.51425 0 802700 -515.51425 -515.51425 -1.7410991e-06 -7.2462341e-07 4.4464283e-06 -8.9451022e-06 -515.51425 0 802800 -515.51425 -515.51425 5.9004636e-09 2.3899368e-08 -2.4898609e-08 1.8700632e-08 -515.51425 0 802836 -515.51425 -515.51425 -3.3012229e-08 -6.2098659e-08 -1.2951312e-08 -2.3986718e-08 -515.51425 0 Loop time of 1.05108 on 1 procs for 603 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.511805987 -515.514245303 -515.514245303 Force two-norm initial, final = 0.647212 5.98373e-11 Force max component initial, final = 0.541373 4.90626e-11 Final line search alpha, max atom move = 1 4.90626e-11 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91073 | 0.91073 | 0.91073 | 0.0 | 86.65 Neigh | 0.037069 | 0.037069 | 0.037069 | 0.0 | 3.53 Comm | 0.025964 | 0.025964 | 0.025964 | 0.0 | 2.47 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.07 Other | | 0.07647 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27980 ave 27980 max 27980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27980 Ave neighs/atom = 241.207 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 : 802836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802836 -515.3265 -515.3265 226.34502 18.859506 -203.18786 863.36341 -515.3265 0 802900 -515.33034 -515.33034 66.352545 100.63727 51.302228 47.118141 -515.33034 0 803000 -515.33045 -515.33045 -6.6349403 -6.8251831 -1.7241965 -11.355441 -515.33045 0 803100 -515.33045 -515.33045 -1.0248903 -0.92758264 -1.7919757 -0.35511268 -515.33045 0 803200 -515.33045 -515.33045 1.3620556 0.73935357 1.6263286 1.7204848 -515.33045 0 803300 -515.33045 -515.33045 0.13457248 0.27997579 -0.015543174 0.13928481 -515.33045 0 803400 -515.33045 -515.33045 0.0017357704 0.01300068 -0.0077385381 -5.483083e-05 -515.33045 0 803500 -515.33045 -515.33045 0.00010069493 -0.00021664307 0.00030038877 0.00021833909 -515.33045 0 803575 -515.33045 -515.33045 -4.855999e-06 -1.5214504e-05 2.880086e-06 -2.2335786e-06 -515.33045 0 Loop time of 1.29242 on 1 procs for 739 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.326497231 -515.330454538 -515.330454538 Force two-norm initial, final = 0.755929 3.42473e-08 Force max component initial, final = 0.682116 1.20249e-08 Final line search alpha, max atom move = 1 1.20249e-08 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1086 | 1.1086 | 1.1086 | 0.0 | 85.77 Neigh | 0.056933 | 0.056933 | 0.056933 | 0.0 | 4.41 Comm | 0.03228 | 0.03228 | 0.03228 | 0.0 | 2.50 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 0.07 Other | | 0.09361 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27968 ave 27968 max 27968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27968 Ave neighs/atom = 241.103 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 : 803575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803575 -515.11649 -515.11649 283.64875 -86.232459 -96.137074 1033.3158 -515.11649 0 803600 -515.1217 -515.1217 -3.5374416 59.80772 -10.95322 -59.466824 -515.1217 0 803700 -515.12231 -515.12231 0.78643772 4.6769677 -5.5189079 3.2012533 -515.12231 0 803800 -515.12231 -515.12231 -3.1875248 -3.2240755 -5.5332957 -0.80520334 -515.12231 0 803900 -515.12231 -515.12231 -3.1270996 -3.0142594 -1.8543174 -4.5127219 -515.12231 0 804000 -515.12231 -515.12231 0.12373263 0.30671413 0.11861629 -0.054132518 -515.12231 0 804088 -515.12231 -515.12231 0.017327166 0.041559599 0.048113439 -0.037691538 -515.12231 0 Loop time of 0.908921 on 1 procs for 513 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.11649023 -515.122313565 -515.122313565 Force two-norm initial, final = 0.887904 5.96005e-05 Force max component initial, final = 0.816608 3.80345e-05 Final line search alpha, max atom move = 1 3.80345e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76982 | 0.76982 | 0.76982 | 0.0 | 84.70 Neigh | 0.051579 | 0.051579 | 0.051579 | 0.0 | 5.67 Comm | 0.022897 | 0.022897 | 0.022897 | 0.0 | 2.52 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.07 Other | | 0.06391 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27968 ave 27968 max 27968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27968 Ave neighs/atom = 241.103 Neighbor list builds = 79 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 : 804088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804088 -514.89396 -514.89396 355.86221 -135.40864 5.0292538 1197.966 -514.89396 0 804100 -514.89993 -514.89993 -105.04292 -92.504679 -335.41498 112.79091 -514.89993 0 804200 -514.90193 -514.90193 0.54482321 5.3848332 -5.0467857 1.2964222 -514.90193 0 804300 -514.90194 -514.90194 2.0438451 3.6013082 2.0885628 0.4416642 -514.90194 0 804400 -514.90194 -514.90194 0.37598562 0.08321215 1.099667 -0.054922335 -514.90194 0 804500 -514.90194 -514.90194 1.4585903 0.86681181 2.7607952 0.74816397 -514.90194 0 804600 -514.90194 -514.90194 0.033787031 -0.0064349385 0.014152647 0.093643385 -514.90194 0 804700 -514.90194 -514.90194 0.0035415558 0.039146477 -0.06240647 0.03388466 -514.90194 0 804800 -514.90194 -514.90194 -5.7321445e-05 -2.5109242e-05 -9.9147296e-05 -4.7707797e-05 -514.90194 0 804871 -514.90194 -514.90194 3.0008593e-08 4.8296855e-07 -4.2686539e-07 3.3922622e-08 -514.90194 0 Loop time of 1.3539 on 1 procs for 783 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.893956389 -514.901937552 -514.901937552 Force two-norm initial, final = 1.02373 2.72494e-09 Force max component initial, final = 0.947074 6.14125e-10 Final line search alpha, max atom move = 1 6.14125e-10 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1702 | 1.1702 | 1.1702 | 0.0 | 86.43 Neigh | 0.051051 | 0.051051 | 0.051051 | 0.0 | 3.77 Comm | 0.033508 | 0.033508 | 0.033508 | 0.0 | 2.47 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.01 Modify | 0.00095057 | 0.00095057 | 0.00095057 | 0.0 | 0.07 Other | | 0.09798 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27964 ave 27964 max 27964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27964 Ave neighs/atom = 241.069 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 : 804871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804871 -514.67325 -514.67325 434.19673 -123.28317 91.038091 1334.8353 -514.67325 0 804900 -514.68213 -514.68213 2.4145823 -22.461224 19.327849 10.377122 -514.68213 0 805000 -514.68337 -514.68337 1.0872845 7.8905959 -4.0033844 -0.62535813 -514.68337 0 805100 -514.68337 -514.68337 -0.9641866 -3.3894736 -0.35856576 0.8554796 -514.68337 0 805200 -514.68337 -514.68337 -0.68763062 -0.48402189 -1.0559138 -0.52295613 -514.68337 0 805300 -514.68337 -514.68337 0.013363618 0.013908255 0.018161998 0.0080205997 -514.68337 0 805337 -514.68337 -514.68337 -0.0010618266 0.0054250683 -0.0050906435 -0.0035199047 -514.68337 0 Loop time of 0.814589 on 1 procs for 466 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.673249585 -514.683371101 -514.683371101 Force two-norm initial, final = 1.13528 9.05201e-06 Force max component initial, final = 1.0558 4.29464e-06 Final line search alpha, max atom move = 1 4.29464e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69626 | 0.69626 | 0.69626 | 0.0 | 85.47 Neigh | 0.038951 | 0.038951 | 0.038951 | 0.0 | 4.78 Comm | 0.020522 | 0.020522 | 0.020522 | 0.0 | 2.52 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.06 Other | | 0.05821 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27952 ave 27952 max 27952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27952 Ave neighs/atom = 240.966 Neighbor list builds = 59 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 805337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805337 -514.69301 -514.69301 -23.847917 -7.1455528 14.130809 -78.529006 -514.69301 0 805400 -514.69303 -514.69303 -0.90480223 -4.5395175 8.3154423 -6.4903315 -514.69303 0 805500 -514.69303 -514.69303 -0.39529716 -0.39259759 -0.56804531 -0.22524857 -514.69303 0 805600 -514.69303 -514.69303 -0.0020540341 -0.006975065 -0.0022328863 0.0030458489 -514.69303 0 805654 -514.69303 -514.69303 -0.015363644 -0.0069675415 -0.018971135 -0.020152256 -514.69303 0 Loop time of 0.51879 on 1 procs for 317 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.693007773 -514.693033178 -514.693033178 Force two-norm initial, final = 0.0657242 2.33654e-05 Force max component initial, final = 0.062154 1.59501e-05 Final line search alpha, max atom move = 1 1.59501e-05 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46396 | 0.46396 | 0.46396 | 0.0 | 89.43 Neigh | 0.0039527 | 0.0039527 | 0.0039527 | 0.0 | 0.76 Comm | 0.012168 | 0.012168 | 0.012168 | 0.0 | 2.35 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.07 Other | | 0.03826 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27932 ave 27932 max 27932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27932 Ave neighs/atom = 240.793 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 805654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805654 -514.4787 -514.4787 488.97226 -72.418212 146.52864 1392.8064 -514.4787 0 805700 -514.48954 -514.48954 54.966947 0.12912548 111.2592 53.512511 -514.48954 0 805800 -514.49011 -514.49011 -1.6304743 -3.8890946 -2.1156252 1.1132969 -514.49011 0 805900 -514.49012 -514.49012 2.1371939 -1.1185649 5.0719577 2.4581889 -514.49012 0 806000 -514.49012 -514.49012 1.2797292 2.7846352 0.42510885 0.62944345 -514.49012 0 806100 -514.49012 -514.49012 1.0560378 1.131156 -0.10063348 2.1375909 -514.49012 0 806200 -514.49012 -514.49012 -0.0045537429 0.012897585 -0.008878663 -0.017680151 -514.49012 0 806300 -514.49012 -514.49012 -0.02756599 -0.015462415 -0.053871942 -0.013363614 -514.49012 0 806400 -514.49012 -514.49012 -7.4920988e-05 -0.00037921095 -0.00056157771 0.00071602569 -514.49012 0 806454 -514.49012 -514.49012 -1.6388873e-06 -4.1200714e-05 -1.1961715e-05 4.8245767e-05 -514.49012 0 Loop time of 1.39205 on 1 procs for 800 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.478699428 -514.490124294 -514.490124294 Force two-norm initial, final = 1.18056 5.12529e-08 Force max component initial, final = 1.10234 3.8186e-08 Final line search alpha, max atom move = 1 3.8186e-08 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2013 | 1.2013 | 1.2013 | 0.0 | 86.30 Neigh | 0.054352 | 0.054352 | 0.054352 | 0.0 | 3.90 Comm | 0.034426 | 0.034426 | 0.034426 | 0.0 | 2.47 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00096536 | 0.00096536 | 0.00096536 | 0.0 | 0.07 Other | | 0.1008 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27908 ave 27908 max 27908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27908 Ave neighs/atom = 240.586 Neighbor list builds = 77 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 : 806454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806454 -514.30119 -514.30119 527.17525 18.023798 178.67096 1384.831 -514.30119 0 806500 -514.31232 -514.31232 -167.47315 -20.111649 -104.99138 -377.31642 -514.31232 0 806600 -514.31309 -514.31309 48.050277 53.657 60.60415 29.889679 -514.31309 0 806700 -514.31311 -514.31311 -0.1303749 -0.68492978 -1.0511191 1.3449241 -514.31311 0 806800 -514.31311 -514.31311 -0.57333038 -0.56424022 -1.5494827 0.39373175 -514.31311 0 806900 -514.31311 -514.31311 -0.00061531597 -0.0060986183 0.0017848603 0.0024678101 -514.31311 0 807000 -514.31311 -514.31311 -0.00071315649 0.0066452825 -0.0089575517 0.00017279972 -514.31311 0 807024 -514.31311 -514.31311 -2.4306276e-05 -0.0011274494 -0.00031846704 0.0013729976 -514.31311 0 Loop time of 1.02165 on 1 procs for 570 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.301185323 -514.31311303 -514.31311303 Force two-norm initial, final = 1.17204 1.49032e-06 Force max component initial, final = 1.09689 1.08763e-06 Final line search alpha, max atom move = 1 1.08763e-06 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84822 | 0.84822 | 0.84822 | 0.0 | 83.02 Neigh | 0.075011 | 0.075011 | 0.075011 | 0.0 | 7.34 Comm | 0.027034 | 0.027034 | 0.027034 | 0.0 | 2.65 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.06 Other | | 0.07056 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27838 ave 27838 max 27838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27838 Ave neighs/atom = 239.983 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 : 807024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807024 -514.15782 -514.15782 540.16387 128.47731 190.90818 1301.1061 -514.15782 0 807100 -514.16885 -514.16885 -25.020907 34.074571 -96.477636 -12.659656 -514.16885 0 807200 -514.16905 -514.16905 -23.480375 -14.549035 -43.016037 -12.876054 -514.16905 0 807300 -514.16907 -514.16907 0.18649017 0.80125844 -0.68225906 0.44047112 -514.16907 0 807400 -514.16907 -514.16907 -0.28126353 -0.33636143 -0.36146926 -0.14595989 -514.16907 0 807500 -514.16907 -514.16907 0.00021701601 -0.0015634312 -0.0011789797 0.0033934589 -514.16907 0 807600 -514.16907 -514.16907 9.7740535e-07 9.2782182e-07 3.638476e-06 -1.6340817e-06 -514.16907 0 807674 -514.16907 -514.16907 -4.3395095e-09 -3.2780733e-07 2.486262e-07 6.6162605e-08 -514.16907 0 Loop time of 1.19978 on 1 procs for 650 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.15781937 -514.169072175 -514.169072175 Force two-norm initial, final = 1.1056 3.32471e-10 Force max component initial, final = 1.03151 2.60136e-10 Final line search alpha, max atom move = 1 2.60136e-10 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0115 | 1.0115 | 1.0115 | 0.0 | 84.31 Neigh | 0.06946 | 0.06946 | 0.06946 | 0.0 | 5.79 Comm | 0.030931 | 0.030931 | 0.030931 | 0.0 | 2.58 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.06 Other | | 0.08697 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27779 ave 27779 max 27779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27779 Ave neighs/atom = 239.474 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 : 807674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807674 -514.05122 -514.05122 526.43498 237.69326 188.42365 1153.188 -514.05122 0 807700 -514.05923 -514.05923 -317.6163 -98.784102 -559.88845 -294.17636 -514.05923 0 807800 -514.0607 -514.0607 -12.761135 -21.334176 -2.0749282 -14.8743 -514.0607 0 807900 -514.06071 -514.06071 -0.57726451 -3.5676235 -4.5391974 6.3750273 -514.06071 0 808000 -514.06071 -514.06071 3.143561 6.0224174 0.61098779 2.7972779 -514.06071 0 808100 -514.06071 -514.06071 -0.51935388 -0.045007825 0.70986209 -2.2229159 -514.06071 0 808200 -514.06071 -514.06071 -0.0047833463 0.050859278 -0.081115475 0.015906158 -514.06071 0 808300 -514.06071 -514.06071 2.7282037e-05 3.2992612e-05 5.0654789e-05 -1.8012912e-06 -514.06071 0 808400 -514.06071 -514.06071 -2.9911742e-06 -5.3484497e-06 -4.4952456e-06 8.7017274e-07 -514.06071 0 808500 -514.06071 -514.06071 5.1701376e-09 -8.0087916e-09 1.0154518e-08 1.3364687e-08 -514.06071 0 808527 -514.06071 -514.06071 -4.9157797e-08 -6.3858201e-08 -2.673052e-08 -5.6884671e-08 -514.06071 0 Loop time of 1.49703 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 = -514.051219728 -514.060710528 -514.060710528 Force two-norm initial, final = 0.993842 7.31359e-11 Force max component initial, final = 0.915133 5.07223e-11 Final line search alpha, max atom move = 1 5.07223e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2785 | 1.2785 | 1.2785 | 0.0 | 85.40 Neigh | 0.072528 | 0.072528 | 0.072528 | 0.0 | 4.84 Comm | 0.037738 | 0.037738 | 0.037738 | 0.0 | 2.52 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.02 Modify | 0.00097299 | 0.00097299 | 0.00097299 | 0.0 | 0.06 Other | | 0.1071 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27721 ave 27721 max 27721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27721 Ave neighs/atom = 238.974 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 : 808527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808527 -513.97953 -513.97953 471.42921 301.7471 166.23403 946.3065 -513.97953 0 808600 -513.9861 -513.9861 -28.869255 -18.895913 -23.70967 -44.002181 -513.9861 0 808700 -513.98633 -513.98633 2.5965149 -0.47862439 10.678025 -2.4098563 -513.98633 0 808800 -513.98634 -513.98634 -1.2604192 -4.143795 1.2202964 -0.85775885 -513.98634 0 808900 -513.98634 -513.98634 0.58035372 0.05032443 -0.21064058 1.9013773 -513.98634 0 809000 -513.98634 -513.98634 0.013567171 0.20947765 0.033890294 -0.20266643 -513.98634 0 809100 -513.98634 -513.98634 0.080183104 0.15746844 -0.011332894 0.094413768 -513.98634 0 809178 -513.98634 -513.98634 0.057666685 0.035697534 0.078597266 0.058705254 -513.98634 0 Loop time of 1.1593 on 1 procs for 651 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.979526394 -513.986338816 -513.986338816 Force two-norm initial, final = 0.835596 8.74876e-05 Force max component initial, final = 0.751703 6.24863e-05 Final line search alpha, max atom move = 1 6.24863e-05 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9657 | 0.9657 | 0.9657 | 0.0 | 83.30 Neigh | 0.082325 | 0.082325 | 0.082325 | 0.0 | 7.10 Comm | 0.030026 | 0.030026 | 0.030026 | 0.0 | 2.59 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.06 Other | | 0.08036 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27705 ave 27705 max 27705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27705 Ave neighs/atom = 238.836 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 : 809178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809178 -513.93698 -513.93698 366.8452 288.6151 123.84804 688.07247 -513.93698 0 809200 -513.93976 -513.93976 421.54107 431.03438 400.78204 432.8068 -513.93976 0 809300 -513.94073 -513.94073 -3.3369189 -0.49201806 -2.3241129 -7.1946258 -513.94073 0 809400 -513.94076 -513.94076 -4.4039263 -21.439863 17.274664 -9.0465795 -513.94076 0 809500 -513.94076 -513.94076 -0.10076817 0.10155275 -0.29604791 -0.10780935 -513.94076 0 809600 -513.94076 -513.94076 -0.21498351 -0.11497553 -0.0771828 -0.45279221 -513.94076 0 809700 -513.94076 -513.94076 -0.0019234673 -0.0022862232 -0.0021387346 -0.0013454442 -513.94076 0 809800 -513.94076 -513.94076 6.6873337e-05 -0.0011425376 8.0885593e-05 0.001262272 -513.94076 0 809900 -513.94076 -513.94076 -2.6000545e-05 -2.7870711e-05 -2.5637966e-05 -2.4492959e-05 -513.94076 0 810000 -513.94076 -513.94076 -3.281947e-08 -5.2215167e-08 -2.271638e-08 -2.3526862e-08 -513.94076 0 810091 -513.94076 -513.94076 -9.1923606e-09 -1.9238213e-08 -1.6606725e-08 8.2678558e-09 -513.94076 0 Loop time of 1.60847 on 1 procs for 913 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.936975349 -513.940761224 -513.940761224 Force two-norm initial, final = 0.625119 2.14864e-11 Force max component initial, final = 0.547066 1.53048e-11 Final line search alpha, max atom move = 1 1.53048e-11 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3762 | 1.3762 | 1.3762 | 0.0 | 85.56 Neigh | 0.073835 | 0.073835 | 0.073835 | 0.0 | 4.59 Comm | 0.040299 | 0.040299 | 0.040299 | 0.0 | 2.51 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.0011442 | 0.0011442 | 0.0011442 | 0.0 | 0.07 Other | | 0.1167 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27665 ave 27665 max 27665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27665 Ave neighs/atom = 238.491 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 : 810091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810091 -513.9165 -513.9165 220.01931 197.72528 67.625805 394.70683 -513.9165 0 810100 -513.91716 -513.91716 -161.09851 -269.04023 61.951643 -276.20693 -513.91716 0 810200 -513.9178 -513.9178 6.71709 9.1456409 1.0631426 9.9424866 -513.9178 0 810300 -513.91782 -513.91782 -0.92730596 -0.34528351 -0.71868234 -1.717952 -513.91782 0 810400 -513.91782 -513.91782 0.032403578 0.056646867 -0.10840761 0.14897148 -513.91782 0 810500 -513.91782 -513.91782 0.0035788236 -0.0055998796 -0.042560057 0.058896407 -513.91782 0 810572 -513.91782 -513.91782 4.8274194e-05 -2.6663548e-05 0.00016485354 6.6325892e-06 -513.91782 0 Loop time of 0.849888 on 1 procs for 481 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.916501631 -513.917818769 -513.917818769 Force two-norm initial, final = 0.368363 2.45793e-07 Force max component initial, final = 0.31404 1.31216e-07 Final line search alpha, max atom move = 1 1.31216e-07 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72381 | 0.72381 | 0.72381 | 0.0 | 85.17 Neigh | 0.042951 | 0.042951 | 0.042951 | 0.0 | 5.05 Comm | 0.021455 | 0.021455 | 0.021455 | 0.0 | 2.52 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.06 Other | | 0.06101 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27659 ave 27659 max 27659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27659 Ave neighs/atom = 238.44 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 : 810572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810572 -513.91299 -513.91299 49.279866 56.264979 4.9983903 86.576227 -513.91299 0 810600 -513.91308 -513.91308 -29.699439 -68.848345 -4.6730826 -15.576888 -513.91308 0 810700 -513.91311 -513.91311 1.0580889 18.425324 0.83331811 -16.084376 -513.91311 0 810800 -513.91311 -513.91311 1.6751305 0.15280709 1.4897512 3.3828332 -513.91311 0 810900 -513.91311 -513.91311 1.9161539 3.1534594 1.962763 0.6322393 -513.91311 0 811000 -513.91311 -513.91311 0.0081459446 0.092243065 -0.046815649 -0.020989582 -513.91311 0 811032 -513.91311 -513.91311 0.059628856 0.092504041 -0.010186382 0.096568909 -513.91311 0 Loop time of 0.812695 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 = -513.912989444 -513.913108184 -513.913108184 Force two-norm initial, final = 0.0871673 0.000114892 Force max component initial, final = 0.0689112 7.68663e-05 Final line search alpha, max atom move = 1 7.68663e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70622 | 0.70622 | 0.70622 | 0.0 | 86.90 Neigh | 0.026554 | 0.026554 | 0.026554 | 0.0 | 3.27 Comm | 0.01987 | 0.01987 | 0.01987 | 0.0 | 2.44 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.07 Other | | 0.05936 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27649 ave 27649 max 27649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27649 Ave neighs/atom = 238.353 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 : 811032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811032 -513.92509 -513.92509 -126.69243 -99.267534 -58.927945 -221.88181 -513.92509 0 811100 -513.92551 -513.92551 -4.5120857 -14.342533 -12.005631 12.811907 -513.92551 0 811200 -513.92555 -513.92555 10.785933 19.073391 9.4132215 3.8711869 -513.92555 0 811300 -513.92555 -513.92555 -2.1090568 -5.3833556 4.3403707 -5.2841856 -513.92555 0 811400 -513.92556 -513.92556 -0.39791278 0.04787222 -1.1728167 -0.068793852 -513.92556 0 811500 -513.92556 -513.92556 0.33353404 0.52640326 0.14761536 0.32658351 -513.92556 0 811600 -513.92556 -513.92556 -0.00037860362 -0.0027130497 0.0011262449 0.00045099391 -513.92556 0 811700 -513.92556 -513.92556 -0.00018042993 -0.00043882245 0.00019314507 -0.00029561239 -513.92556 0 811714 -513.92556 -513.92556 -2.3665165e-06 -3.0092987e-05 -1.800614e-05 4.0999577e-05 -513.92556 0 Loop time of 1.23251 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 = -513.925091734 -513.925556876 -513.925556876 Force two-norm initial, final = 0.206822 5.67778e-08 Force max component initial, final = 0.176625 3.26355e-08 Final line search alpha, max atom move = 1 3.26355e-08 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0448 | 1.0448 | 1.0448 | 0.0 | 84.77 Neigh | 0.067733 | 0.067733 | 0.067733 | 0.0 | 5.50 Comm | 0.031173 | 0.031173 | 0.031173 | 0.0 | 2.53 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.07 Other | | 0.08779 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27659 ave 27659 max 27659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27659 Ave neighs/atom = 238.44 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 : 811714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811714 -513.95548 -513.95548 -291.11139 -232.24086 -120.14393 -520.94939 -513.95548 0 811800 -513.95764 -513.95764 9.9075034 28.013524 8.8702999 -7.1613132 -513.95764 0 811900 -513.95777 -513.95777 -2.0186258 -3.1225939 2.1674494 -5.100733 -513.95777 0 812000 -513.95777 -513.95777 -2.9154456 -3.371058 -2.9214065 -2.4538722 -513.95777 0 812100 -513.95777 -513.95777 -5.3773614 -2.8769758 -4.9835998 -8.2715084 -513.95777 0 812200 -513.95777 -513.95777 0.01188248 0.0088916403 0.0022940971 0.024461701 -513.95777 0 812204 -513.95777 -513.95777 0.038304548 0.072721379 0.047023232 -0.0048309658 -513.95777 0 Loop time of 0.887717 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 = -513.955481283 -513.957771411 -513.957771411 Force two-norm initial, final = 0.480485 8.84338e-05 Force max component initial, final = 0.414594 5.78474e-05 Final line search alpha, max atom move = 1 5.78474e-05 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73861 | 0.73861 | 0.73861 | 0.0 | 83.20 Neigh | 0.0641 | 0.0641 | 0.0641 | 0.0 | 7.22 Comm | 0.023106 | 0.023106 | 0.023106 | 0.0 | 2.60 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.06 Other | | 0.0612 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27675 ave 27675 max 27675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27675 Ave neighs/atom = 238.578 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 : 812204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812204 -514.01005 -514.01005 -427.71142 -309.32218 -174.02855 -799.78351 -514.01005 0 812300 -514.01508 -514.01508 -0.78398495 20.397863 -1.0263729 -21.723444 -514.01508 0 812400 -514.01523 -514.01523 0.23781445 -1.9068041 1.1514085 1.4688389 -514.01523 0 812500 -514.01524 -514.01524 -2.7221186 -0.25894406 -3.4655963 -4.4418155 -514.01524 0 812600 -514.01524 -514.01524 0.044425302 -0.11120665 0.20690334 0.037579215 -514.01524 0 812700 -514.01524 -514.01524 0.00018426398 0.0016194463 -0.0026034508 0.0015367965 -514.01524 0 812800 -514.01524 -514.01524 7.8230827e-05 5.9362656e-05 0.00014616117 2.9168653e-05 -514.01524 0 812843 -514.01524 -514.01524 -1.5991317e-06 -1.6375143e-05 -1.2384968e-05 2.3962715e-05 -514.01524 0 Loop time of 1.18842 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 = -514.010050917 -514.015238139 -514.015238139 Force two-norm initial, final = 0.722476 6.09609e-08 Force max component initial, final = 0.636151 1.9057e-08 Final line search alpha, max atom move = 1 1.9057e-08 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99535 | 0.99535 | 0.99535 | 0.0 | 83.75 Neigh | 0.077413 | 0.077413 | 0.077413 | 0.0 | 6.51 Comm | 0.030405 | 0.030405 | 0.030405 | 0.0 | 2.56 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 0.06 Other | | 0.08437 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27693 ave 27693 max 27693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27693 Ave neighs/atom = 238.733 Neighbor list builds = 111 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 812843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812843 -514.09593 -514.09593 -528.89379 -318.73262 -214.08046 -1053.8683 -514.09593 0 812900 -514.10352 -514.10352 -91.132715 -212.20232 75.219812 -136.41564 -514.10352 0 813000 -514.10442 -514.10442 2.7245244 1.6536132 2.5149189 4.0050412 -514.10442 0 813100 -514.10443 -514.10443 2.1788163 0.53035117 2.9581635 3.0479343 -514.10443 0 813200 -514.10443 -514.10443 -2.6197147 -3.5147289 -1.593125 -2.7512902 -514.10443 0 813300 -514.10443 -514.10443 -0.00077557588 -0.0108919 -0.00069003662 0.0092552087 -514.10443 0 813400 -514.10443 -514.10443 -0.0015985926 -0.0023583376 -0.0017602336 -0.00067720666 -514.10443 0 813500 -514.10443 -514.10443 -3.3598251e-06 -3.9766075e-07 -3.5769441e-06 -6.1048706e-06 -514.10443 0 813506 -514.10443 -514.10443 -2.8754724e-05 -5.2375509e-05 1.8376735e-05 -5.2265399e-05 -514.10443 0 Loop time of 1.16566 on 1 procs for 663 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.095926075 -514.104427694 -514.104427694 Force two-norm initial, final = 0.928452 6.09229e-08 Force max component initial, final = 0.837572 4.15886e-08 Final line search alpha, max atom move = 1 4.15886e-08 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0101 | 1.0101 | 1.0101 | 0.0 | 86.66 Neigh | 0.043086 | 0.043086 | 0.043086 | 0.0 | 3.70 Comm | 0.028508 | 0.028508 | 0.028508 | 0.0 | 2.45 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.07 Other | | 0.083 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27736 ave 27736 max 27736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27736 Ave neighs/atom = 239.103 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 : 813506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813506 -514.21893 -514.21893 -595.59139 -267.29274 -232.65123 -1286.8302 -514.21893 0 813600 -514.23018 -514.23018 -9.6670898 1.2276877 54.527469 -84.756426 -514.23018 0 813700 -514.2305 -514.2305 -12.552948 -19.500369 -25.563192 7.4047163 -514.2305 0 813800 -514.2305 -514.2305 -1.0798984 -0.095604175 -2.4772962 -0.66679466 -514.2305 0 813900 -514.2305 -514.2305 -0.099925709 -0.40539958 0.11203607 -0.0064136197 -514.2305 0 814000 -514.2305 -514.2305 0.013578319 0.1874551 0.013798305 -0.16051845 -514.2305 0 814024 -514.2305 -514.2305 0.017808927 0.046063153 0.033096272 -0.025732643 -514.2305 0 Loop time of 0.906346 on 1 procs for 518 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.218934772 -514.230503536 -514.230503536 Force two-norm initial, final = 1.10683 5.70002e-05 Force max component initial, final = 1.02172 3.65357e-05 Final line search alpha, max atom move = 1 3.65357e-05 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76263 | 0.76263 | 0.76263 | 0.0 | 84.14 Neigh | 0.057562 | 0.057562 | 0.057562 | 0.0 | 6.35 Comm | 0.023095 | 0.023095 | 0.023095 | 0.0 | 2.55 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.06 Other | | 0.06235 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27777 ave 27777 max 27777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27777 Ave neighs/atom = 239.457 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 : 814024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814024 -514.38155 -514.38155 -629.19878 -177.05915 -229.64509 -1480.8921 -514.38155 0 814100 -514.39501 -514.39501 120.38847 229.84455 18.920719 112.40014 -514.39501 0 814200 -514.39518 -514.39518 -14.35458 -8.5491936 -14.812815 -19.701732 -514.39518 0 814300 -514.39519 -514.39519 1.7356982 0.33048312 6.5803652 -1.7037537 -514.39519 0 814400 -514.39519 -514.39519 -0.66070001 -1.1737972 -0.75312304 -0.055179743 -514.39519 0 814500 -514.39519 -514.39519 -0.0079074433 0.0014084777 -0.041389796 0.016258989 -514.39519 0 814600 -514.39519 -514.39519 -0.0063985309 -0.032351551 -0.018150798 0.031306756 -514.39519 0 814700 -514.39519 -514.39519 -0.0074126857 0.0029108972 -0.024173405 -0.00097554959 -514.39519 0 814800 -514.39519 -514.39519 -0.0033889439 -0.0035536086 -0.0031661927 -0.0034470305 -514.39519 0 814873 -514.39519 -514.39519 3.0975997e-05 3.1345774e-05 3.186199e-05 2.9720226e-05 -514.39519 0 Loop time of 1.51171 on 1 procs for 849 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.381551154 -514.395188578 -514.395188578 Force two-norm initial, final = 1.25236 4.49835e-08 Force max component initial, final = 1.17454 2.52484e-08 Final line search alpha, max atom move = 1 2.52484e-08 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2964 | 1.2964 | 1.2964 | 0.0 | 85.76 Neigh | 0.070709 | 0.070709 | 0.070709 | 0.0 | 4.68 Comm | 0.037164 | 0.037164 | 0.037164 | 0.0 | 2.46 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.001025 | 0.001025 | 0.001025 | 0.0 | 0.07 Other | | 0.1062 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27828 ave 27828 max 27828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27828 Ave neighs/atom = 239.897 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 : 814873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814873 -514.58109 -514.58109 -630.67873 -78.382928 -208.1223 -1605.531 -514.58109 0 814900 -514.59228 -514.59228 214.72991 332.64231 369.24783 -57.700409 -514.59228 0 815000 -514.59518 -514.59518 -4.8659609 -6.6209729 -6.9597319 -1.017178 -514.59518 0 815100 -514.59525 -514.59525 11.347667 12.959029 -1.8277732 22.911746 -514.59525 0 815200 -514.59525 -514.59525 -0.95243371 1.9314119 -2.9353773 -1.8533357 -514.59525 0 815300 -514.59526 -514.59526 -0.062699717 -0.074807416 -0.20838743 0.095095695 -514.59526 0 815400 -514.59526 -514.59526 0.039397296 0.018175433 0.24860238 -0.14858592 -514.59526 0 815500 -514.59526 -514.59526 0.0646582 -0.064745791 -0.0039262603 0.26264665 -514.59526 0 815600 -514.59526 -514.59526 0.0019040424 -0.025185982 0.012699959 0.01819815 -514.59526 0 815700 -514.59526 -514.59526 4.4262479e-05 4.7504657e-05 5.4254561e-05 3.102822e-05 -514.59526 0 815763 -514.59526 -514.59526 -6.0786391e-07 -7.0946569e-06 4.2748961e-06 9.9616916e-07 -514.59526 0 Loop time of 1.63192 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 = -514.581093013 -514.595256063 -514.595256063 Force two-norm initial, final = 1.34575 7.16167e-09 Force max component initial, final = 1.27207 5.61519e-09 Final line search alpha, max atom move = 1 5.61519e-09 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3875 | 1.3875 | 1.3875 | 0.0 | 85.02 Neigh | 0.087184 | 0.087184 | 0.087184 | 0.0 | 5.34 Comm | 0.040688 | 0.040688 | 0.040688 | 0.0 | 2.49 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.0010021 | 0.0010021 | 0.0010021 | 0.0 | 0.06 Other | | 0.1153 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27881 ave 27881 max 27881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27881 Ave neighs/atom = 240.353 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 : 815763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815763 -514.80893 -514.80893 -594.62748 13.96009 -162.01986 -1635.8227 -514.80893 0 815800 -514.81997 -514.81997 -35.656349 59.017788 -168.48635 2.4995172 -514.81997 0 815900 -514.82197 -514.82197 1.5762884 13.780539 -96.57887 87.527196 -514.82197 0 816000 -514.82201 -514.82201 -13.813597 -22.79015 -19.150175 0.49953455 -514.82201 0 816100 -514.82201 -514.82201 -1.0268472 -1.2659313 -0.34786567 -1.4667446 -514.82201 0 816200 -514.82202 -514.82202 -1.2477119 -0.088122718 -0.93561894 -2.719394 -514.82202 0 816300 -514.82202 -514.82202 -0.058107789 0.29642984 -0.70207482 0.23132161 -514.82202 0 816400 -514.82202 -514.82202 0.059810014 -0.32600349 -0.030587881 0.53602141 -514.82202 0 816500 -514.82202 -514.82202 0.27347593 0.66602418 -0.16820221 0.32260582 -514.82202 0 816600 -514.82202 -514.82202 -9.6140042e-06 -0.00014145268 -0.00014720252 0.0002598132 -514.82202 0 816647 -514.82202 -514.82202 4.4212906e-05 4.1533116e-05 3.5725973e-05 5.5379629e-05 -514.82202 0 Loop time of 1.56652 on 1 procs for 884 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.808928811 -514.822015395 -514.822015395 Force two-norm initial, final = 1.3657 7.81626e-08 Force max component initial, final = 1.29484 4.38364e-08 Final line search alpha, max atom move = 1 4.38364e-08 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3281 | 1.3281 | 1.3281 | 0.0 | 84.78 Neigh | 0.089331 | 0.089331 | 0.089331 | 0.0 | 5.70 Comm | 0.039225 | 0.039225 | 0.039225 | 0.0 | 2.50 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.0010271 | 0.0010271 | 0.0010271 | 0.0 | 0.07 Other | | 0.1086 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27914 ave 27914 max 27914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27914 Ave neighs/atom = 240.638 Neighbor list builds = 127 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 : 816647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816647 -515.05139 -515.05139 -524.27183 81.975103 -87.64922 -1567.1414 -515.05139 0 816700 -515.06135 -515.06135 -51.112325 -70.873383 -89.045479 6.5818866 -515.06135 0 816800 -515.06226 -515.06226 -12.444489 -20.698182 -2.0819279 -14.553358 -515.06226 0 816900 -515.06227 -515.06227 -2.4846639 -1.7776449 -1.1719866 -4.5043603 -515.06227 0 817000 -515.06227 -515.06227 5.1903462 -0.53377539 11.710452 4.3943623 -515.06227 0 817100 -515.06227 -515.06227 0.80021873 -0.016720932 0.76205492 1.6553222 -515.06227 0 817200 -515.06227 -515.06227 -0.041575932 -0.10211257 0.039680732 -0.062295955 -515.06227 0 817300 -515.06227 -515.06227 -0.00056900773 0.00033844084 -0.00089937514 -0.0011460889 -515.06227 0 817400 -515.06227 -515.06227 -8.820395e-07 -4.9173009e-06 3.754373e-06 -1.4831906e-06 -515.06227 0 817500 -515.06227 -515.06227 9.5601684e-10 1.8192872e-09 1.7046578e-09 -6.5589452e-10 -515.06227 0 817501 -515.06227 -515.06227 -3.0649209e-09 -8.7046525e-10 -5.3766256e-09 -2.9476719e-09 -515.06227 0 Loop time of 1.52053 on 1 procs for 854 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.051394059 -515.062274111 -515.062274111 Force two-norm initial, final = 1.30716 5.63503e-12 Force max component initial, final = 1.23949 4.25041e-12 Final line search alpha, max atom move = 1 4.25041e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.299 | 1.299 | 1.299 | 0.0 | 85.43 Neigh | 0.075493 | 0.075493 | 0.075493 | 0.0 | 4.96 Comm | 0.037837 | 0.037837 | 0.037837 | 0.0 | 2.49 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.02 Modify | 0.0010316 | 0.0010316 | 0.0010316 | 0.0 | 0.07 Other | | 0.1069 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27932 ave 27932 max 27932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27932 Ave neighs/atom = 240.793 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 : 817501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817501 -515.29236 -515.29236 -432.28879 106.11811 11.202955 -1414.1874 -515.29236 0 817600 -515.30055 -515.30055 -6.0365794 -5.5771337 0.46770525 -13.00031 -515.30055 0 817700 -515.30056 -515.30056 3.4179036 5.1400439 5.1611498 -0.047483044 -515.30056 0 817800 -515.30057 -515.30057 0.0052910847 -2.0849889 2.3776255 -0.27676342 -515.30057 0 817900 -515.30057 -515.30057 0.13900307 0.14647902 -0.21594781 0.486478 -515.30057 0 818000 -515.30057 -515.30057 0.38365718 0.37086223 0.45740574 0.32270357 -515.30057 0 818045 -515.30057 -515.30057 -0.046217599 -0.028391632 -0.12277037 0.012509199 -515.30057 0 Loop time of 0.980387 on 1 procs for 544 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.292359678 -515.300568036 -515.300568036 Force two-norm initial, final = 1.18135 0.000112541 Force max component initial, final = 1.11784 9.70061e-05 Final line search alpha, max atom move = 1 9.70061e-05 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83425 | 0.83425 | 0.83425 | 0.0 | 85.09 Neigh | 0.052116 | 0.052116 | 0.052116 | 0.0 | 5.32 Comm | 0.02439 | 0.02439 | 0.02439 | 0.0 | 2.49 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.06 Other | | 0.0689 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27936 ave 27936 max 27936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27936 Ave neighs/atom = 240.828 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 : 818045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818045 -515.51602 -515.51602 -334.32135 74.927194 124.48699 -1202.3782 -515.51602 0 818100 -515.52139 -515.52139 -61.967685 -23.093048 -59.032459 -103.77755 -515.52139 0 818200 -515.52164 -515.52164 -1.4671809 -6.6511279 -7.5828603 9.8324455 -515.52164 0 818300 -515.52165 -515.52165 3.3041851 5.1137717 -0.91333512 5.7121186 -515.52165 0 818400 -515.52165 -515.52165 0.2510704 -0.053545699 1.665388 -0.85863114 -515.52165 0 818500 -515.52165 -515.52165 -1.7169634 -1.4107533 -1.5424805 -2.1976562 -515.52165 0 818600 -515.52165 -515.52165 0.01888723 0.12437663 -0.029329918 -0.038385024 -515.52165 0 818700 -515.52165 -515.52165 -0.23330356 -0.16367541 -0.19949067 -0.3367446 -515.52165 0 818800 -515.52165 -515.52165 -0.033608045 -0.034648111 -0.032938031 -0.033237993 -515.52165 0 818900 -515.52165 -515.52165 -2.9397911e-06 3.8242876e-06 -1.2021792e-05 -6.2186928e-07 -515.52165 0 819000 -515.52165 -515.52165 -2.1707428e-08 -1.5388219e-07 9.446816e-08 -5.7082504e-09 -515.52165 0 819036 -515.52165 -515.52165 1.1918441e-08 6.128222e-08 -1.9631649e-07 1.7078959e-07 -515.52165 0 Loop time of 1.73953 on 1 procs for 991 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.516017598 -515.521650986 -515.521650986 Force two-norm initial, final = 1.01065 3.33208e-10 Force max component initial, final = 0.949994 1.55061e-10 Final line search alpha, max atom move = 1 1.55061e-10 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4937 | 1.4937 | 1.4937 | 0.0 | 85.87 Neigh | 0.079598 | 0.079598 | 0.079598 | 0.0 | 4.58 Comm | 0.042831 | 0.042831 | 0.042831 | 0.0 | 2.46 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.0011723 | 0.0011723 | 0.0011723 | 0.0 | 0.07 Other | | 0.122 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27901 ave 27901 max 27901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27901 Ave neighs/atom = 240.526 Neighbor list builds = 114 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 : 819036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819036 -515.70909 -515.70909 -243.91836 -10.091761 240.3136 -961.97691 -515.70909 0 819100 -515.71254 -515.71254 17.205945 3.9411202 28.283134 19.393581 -515.71254 0 819200 -515.71259 -515.71259 -2.0439673 -3.5769984 3.3154313 -5.8703348 -515.71259 0 819300 -515.71259 -515.71259 -0.021756167 -0.018689956 0.051712492 -0.098291035 -515.71259 0 819400 -515.71259 -515.71259 -0.00030863383 0.0066847806 0.0051837209 -0.012794403 -515.71259 0 819500 -515.71259 -515.71259 -1.0861462e-07 -2.1948543e-07 -1.5660977e-06 1.4597393e-06 -515.71259 0 819538 -515.71259 -515.71259 -6.6827462e-08 -6.0618909e-08 -6.1114866e-08 -7.8748612e-08 -515.71259 0 Loop time of 0.890491 on 1 procs for 502 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.709089576 -515.712588529 -515.712588529 Force two-norm initial, final = 0.827569 1.59597e-10 Force max component initial, final = 0.759828 6.22109e-11 Final line search alpha, max atom move = 1 6.22109e-11 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76531 | 0.76531 | 0.76531 | 0.0 | 85.94 Neigh | 0.039739 | 0.039739 | 0.039739 | 0.0 | 4.46 Comm | 0.022109 | 0.022109 | 0.022109 | 0.0 | 2.48 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.07 Other | | 0.06258 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27896 ave 27896 max 27896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27896 Ave neighs/atom = 240.483 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 : 819538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819538 -515.8622 -515.8622 -168.42944 -135.10034 347.4488 -717.63679 -515.8622 0 819600 -515.86411 -515.86411 -13.212298 10.625837 -37.616411 -12.64632 -515.86411 0 819700 -515.86413 -515.86413 -1.7946098 -4.4707002 0.54491244 -1.4580417 -515.86413 0 819800 -515.86413 -515.86413 -2.7840676 -2.6795797 -0.88006495 -4.7925582 -515.86413 0 819900 -515.86413 -515.86413 -0.26458953 -0.1575708 -0.32530223 -0.31089556 -515.86413 0 820000 -515.86413 -515.86413 -0.0099675439 -0.038047913 0.0079413565 0.00020392502 -515.86413 0 820100 -515.86413 -515.86413 -0.0083060712 0.0067300783 -0.016929964 -0.014718328 -515.86413 0 820200 -515.86413 -515.86413 -0.00023571048 -0.00071684085 -0.00019444857 0.00020415796 -515.86413 0 820223 -515.86413 -515.86413 9.0442889e-05 -0.00015283839 0.00024079066 0.0001833764 -515.86413 0 Loop time of 1.19708 on 1 procs for 685 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.862196588 -515.864130186 -515.864130186 Force two-norm initial, final = 0.670545 2.6914e-07 Force max component initial, final = 0.566726 1.90104e-07 Final line search alpha, max atom move = 1 1.90104e-07 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0465 | 1.0465 | 1.0465 | 0.0 | 87.42 Neigh | 0.035167 | 0.035167 | 0.035167 | 0.0 | 2.94 Comm | 0.028713 | 0.028713 | 0.028713 | 0.0 | 2.40 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.07 Other | | 0.08576 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27865 ave 27865 max 27865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27865 Ave neighs/atom = 240.216 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 : 820223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820223 -515.9704 -515.9704 -108.31826 -278.20988 438.12685 -484.87175 -515.9704 0 820300 -515.9713 -515.9713 -14.108456 -30.479224 -12.978439 1.1322936 -515.9713 0 820400 -515.97131 -515.97131 -0.47864112 -2.5874267 3.0187354 -1.867232 -515.97131 0 820500 -515.97131 -515.97131 -1.0089612 1.8222872 -2.8764442 -1.9727266 -515.97131 0 820600 -515.97131 -515.97131 -0.57349896 0.0040547933 -0.69905618 -1.0254955 -515.97131 0 820700 -515.97131 -515.97131 0.0036122828 0.0050900521 0.0028976501 0.0028491462 -515.97131 0 820800 -515.97131 -515.97131 0.00080445164 0.00098443584 0.00059398546 0.00083493362 -515.97131 0 820858 -515.97131 -515.97131 3.530616e-06 1.6533666e-05 -1.8625367e-05 1.2683549e-05 -515.97131 0 Loop time of 1.13836 on 1 procs for 635 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.970396498 -515.971314125 -515.971314125 Force two-norm initial, final = 0.578316 2.22232e-08 Force max component initial, final = 0.382864 1.47029e-08 Final line search alpha, max atom move = 1 1.47029e-08 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97674 | 0.97674 | 0.97674 | 0.0 | 85.80 Neigh | 0.051758 | 0.051758 | 0.051758 | 0.0 | 4.55 Comm | 0.027791 | 0.027791 | 0.027791 | 0.0 | 2.44 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.06 Other | | 0.0812 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27877 ave 27877 max 27877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27877 Ave neighs/atom = 240.319 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 : 820858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820858 -516.0331 -516.0331 -60.272414 -415.30327 507.17238 -272.68635 -516.0331 0 820900 -516.03346 -516.03346 2.63669 2.3088448 1.2040962 4.3971291 -516.03346 0 821000 -516.03346 -516.03346 0.78877728 0.81298144 1.4825276 0.07082282 -516.03346 0 821100 -516.03346 -516.03346 -1.6760253 -1.3000422 -1.8143142 -1.9137194 -516.03346 0 821200 -516.03346 -516.03346 0.25563848 0.12146341 -0.035494245 0.68094627 -516.03346 0 821300 -516.03346 -516.03346 0.00069935912 0.0011415355 4.1734805e-05 0.00091480705 -516.03346 0 821349 -516.03346 -516.03346 -8.7023709e-06 -0.00012571397 3.4531813e-05 6.5075043e-05 -516.03346 0 Loop time of 0.863157 on 1 procs for 491 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.033100782 -516.033462895 -516.033462895 Force two-norm initial, final = 0.566435 1.55628e-07 Force max component initial, final = 0.400446 9.92754e-08 Final line search alpha, max atom move = 1 9.92754e-08 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75581 | 0.75581 | 0.75581 | 0.0 | 87.56 Neigh | 0.023762 | 0.023762 | 0.023762 | 0.0 | 2.75 Comm | 0.020658 | 0.020658 | 0.020658 | 0.0 | 2.39 Output | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.04 Modify | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.07 Other | | 0.06202 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27915 ave 27915 max 27915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27915 Ave neighs/atom = 240.647 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 : 821349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821349 -516.05358 -516.05358 -20.229925 -524.67143 551.0755 -87.093848 -516.05358 0 821400 -516.05373 -516.05373 0.79535639 3.7737921 -1.4926437 0.1049207 -516.05373 0 821500 -516.05373 -516.05373 0.66986915 -0.37330172 1.6035646 0.7793446 -516.05373 0 821600 -516.05373 -516.05373 0.71828038 -0.092056534 0.30944598 1.9374517 -516.05373 0 821700 -516.05373 -516.05373 0.38699666 0.21055883 0.47955168 0.47087947 -516.05373 0 821800 -516.05373 -516.05373 -0.00066938173 0.0049294917 -0.0031590752 -0.0037785617 -516.05373 0 821900 -516.05373 -516.05373 -2.515696e-06 -3.5685477e-06 -1.2325628e-05 8.347088e-06 -516.05373 0 822000 -516.05373 -516.05373 -5.7754373e-07 -6.6473991e-07 -4.2624401e-07 -6.4164728e-07 -516.05373 0 822100 -516.05373 -516.05373 7.1760425e-08 8.4294269e-08 7.6871279e-08 5.4115727e-08 -516.05373 0 822108 -516.05373 -516.05373 7.6111366e-08 6.2490521e-08 1.403362e-07 2.5507375e-08 -516.05373 0 Loop time of 1.28731 on 1 procs for 759 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.053579696 -516.053728695 -516.053728695 Force two-norm initial, final = 0.605379 1.26895e-10 Force max component initial, final = 0.435096 1.10769e-10 Final line search alpha, max atom move = 1 1.10769e-10 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1569 | 1.1569 | 1.1569 | 0.0 | 89.87 Neigh | 0.0044057 | 0.0044057 | 0.0044057 | 0.0 | 0.34 Comm | 0.029642 | 0.029642 | 0.029642 | 0.0 | 2.30 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00086808 | 0.00086808 | 0.00086808 | 0.0 | 0.07 Other | | 0.09525 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27923 ave 27923 max 27923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27923 Ave neighs/atom = 240.716 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 : 822108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822108 -516.03818 -516.03818 15.31715 -589.94266 567.83717 68.056939 -516.03818 0 822200 -516.03833 -516.03833 0.54204655 0.16385375 0.91153341 0.55075248 -516.03833 0 822300 -516.03833 -516.03833 0.031435451 -0.015970266 0.070881621 0.039394998 -516.03833 0 822323 -516.03833 -516.03833 -0.12068387 -0.19082906 -0.050983825 -0.12023872 -516.03833 0 Loop time of 0.381114 on 1 procs for 215 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.03817616 -516.038329443 -516.038329443 Force two-norm initial, final = 0.649126 0.000183837 Force max component initial, final = 0.465778 0.000150711 Final line search alpha, max atom move = 1 0.000150711 Iterations, force evaluations = 215 430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33784 | 0.33784 | 0.33784 | 0.0 | 88.64 Neigh | 0.0059152 | 0.0059152 | 0.0059152 | 0.0 | 1.55 Comm | 0.0089288 | 0.0089288 | 0.0089288 | 0.0 | 2.34 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.02 Modify | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.06 Other | | 0.02813 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27915 ave 27915 max 27915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27915 Ave neighs/atom = 240.647 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 : 822323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822323 -515.99534 -515.99534 49.100692 -601.65588 557.19141 191.76655 -515.99534 0 822400 -515.9956 -515.9956 -3.3019552 -0.40511697 -4.5265634 -4.9741852 -515.9956 0 822500 -515.9956 -515.9956 0.37281833 0.20169805 0.83916478 0.077592156 -515.9956 0 822600 -515.9956 -515.9956 0.28854743 0.40819336 -0.08251447 0.53996341 -515.9956 0 822700 -515.9956 -515.9956 0.048488195 0.055916324 0.038327822 0.051220439 -515.9956 0 822800 -515.9956 -515.9956 0.0017263574 0.007452331 0.013101456 -0.015374715 -515.9956 0 822900 -515.9956 -515.9956 0.00094078762 5.8954991e-05 0.0021689224 0.00059448546 -515.9956 0 823000 -515.9956 -515.9956 1.4841507e-06 5.7652575e-06 2.8122872e-06 -4.1250927e-06 -515.9956 0 823100 -515.9956 -515.9956 9.6183697e-09 -1.4916724e-08 2.2499863e-08 2.127197e-08 -515.9956 0 823176 -515.9956 -515.9956 1.3738577e-09 9.6060069e-09 2.7946844e-12 -5.4872286e-09 -515.9956 0 Loop time of 1.43945 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 = -515.995336241 -515.995598399 -515.995598399 Force two-norm initial, final = 0.667304 9.83863e-12 Force max component initial, final = 0.47503 7.58679e-12 Final line search alpha, max atom move = 1 7.58679e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2858 | 1.2858 | 1.2858 | 0.0 | 89.33 Neigh | 0.014247 | 0.014247 | 0.014247 | 0.0 | 0.99 Comm | 0.033049 | 0.033049 | 0.033049 | 0.0 | 2.30 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00094771 | 0.00094771 | 0.00094771 | 0.0 | 0.07 Other | | 0.1052 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27899 ave 27899 max 27899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27899 Ave neighs/atom = 240.509 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 : 823176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823176 -515.93459 -515.93459 83.820633 -556.33019 520.81218 286.97991 -515.93459 0 823200 -515.93496 -515.93496 3.497741 2.3093067 5.5409577 2.6429587 -515.93496 0 823300 -515.93498 -515.93498 1.7905026 1.6163777 2.4714651 1.2836649 -515.93498 0 823400 -515.93498 -515.93498 -0.14131108 -0.228406 -0.18116591 -0.014361338 -515.93498 0 823500 -515.93498 -515.93498 5.6979767e-05 0.033227048 0.01238598 -0.045442089 -515.93498 0 823600 -515.93498 -515.93498 -3.3624448e-05 0.00035525327 -0.0005642476 0.00010812099 -515.93498 0 823700 -515.93498 -515.93498 5.9420379e-09 -1.0924757e-08 -4.4645762e-09 3.3215446e-08 -515.93498 0 823708 -515.93498 -515.93498 -1.289571e-07 -1.4828578e-07 -1.2351389e-07 -1.1507163e-07 -515.93498 0 Loop time of 0.925385 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 = -515.934587946 -515.934978447 -515.934978447 Force two-norm initial, final = 0.648007 1.82985e-10 Force max component initial, final = 0.439256 1.17119e-10 Final line search alpha, max atom move = 1 1.17119e-10 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82204 | 0.82204 | 0.82204 | 0.0 | 88.83 Neigh | 0.012815 | 0.012815 | 0.012815 | 0.0 | 1.38 Comm | 0.021625 | 0.021625 | 0.021625 | 0.0 | 2.34 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.06 Other | | 0.06813 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27911 ave 27911 max 27911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27911 Ave neighs/atom = 240.612 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 : 823708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823708 -515.86559 -515.86559 120.29101 -458.33893 461.53786 357.67408 -515.86559 0 823800 -515.86607 -515.86607 0.48220325 0.040472011 2.6180003 -1.2118626 -515.86607 0 823900 -515.86607 -515.86607 -0.37023717 -0.36687422 -0.59386545 -0.14997184 -515.86607 0 824000 -515.86607 -515.86607 -0.14276077 0.13576184 -0.35682886 -0.20721529 -515.86607 0 824100 -515.86607 -515.86607 -0.012190799 -0.015880935 0.0063105009 -0.027001962 -515.86607 0 824103 -515.86607 -515.86607 0.05443093 0.11261288 0.048908406 0.0017715003 -515.86607 0 Loop time of 0.69136 on 1 procs for 395 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 = -515.865587551 -515.866074273 -515.866074273 Force two-norm initial, final = 0.593709 0.000105336 Force max component initial, final = 0.36443 8.89456e-05 Final line search alpha, max atom move = 1 8.89456e-05 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59885 | 0.59885 | 0.59885 | 0.0 | 86.62 Neigh | 0.025949 | 0.025949 | 0.025949 | 0.0 | 3.75 Comm | 0.016761 | 0.016761 | 0.016761 | 0.0 | 2.42 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.07 Other | | 0.04922 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27931 ave 27931 max 27931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27931 Ave neighs/atom = 240.784 Neighbor list builds = 38 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 824103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824103 -515.79723 -515.79723 153.89084 -322.47221 383.57819 400.56654 -515.79723 0 824200 -515.79774 -515.79774 -12.365854 -15.919986 -7.3002573 -13.877319 -515.79774 0 824300 -515.79775 -515.79775 0.25858837 0.27068978 0.69210628 -0.18703094 -515.79775 0 824400 -515.79775 -515.79775 0.19640901 0.46941949 0.33430998 -0.21450242 -515.79775 0 824500 -515.79775 -515.79775 0.001141491 0.014773012 -0.010484882 -0.00086365662 -515.79775 0 824600 -515.79775 -515.79775 0.00029077864 0.00032502198 0.00024539706 0.00030191689 -515.79775 0 824700 -515.79775 -515.79775 2.0083917e-07 2.8754672e-07 2.3026999e-07 8.4700789e-08 -515.79775 0 824800 -515.79775 -515.79775 1.2269512e-09 3.0219166e-08 -2.0222118e-08 -6.3161937e-09 -515.79775 0 824843 -515.79775 -515.79775 6.6144304e-09 1.129926e-08 8.6421734e-09 -9.8142516e-11 -515.79775 0 Loop time of 1.25236 on 1 procs for 740 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.797227422 -515.797745751 -515.797745751 Force two-norm initial, final = 0.51591 1.46071e-11 Force max component initial, final = 0.31631 8.92484e-12 Final line search alpha, max atom move = 1 8.92484e-12 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1072 | 1.1072 | 1.1072 | 0.0 | 88.41 Neigh | 0.023736 | 0.023736 | 0.023736 | 0.0 | 1.90 Comm | 0.029472 | 0.029472 | 0.029472 | 0.0 | 2.35 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00089788 | 0.00089788 | 0.00089788 | 0.0 | 0.07 Other | | 0.09088 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27939 ave 27939 max 27939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27939 Ave neighs/atom = 240.853 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 : 824843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824843 -515.73682 -515.73682 172.54611 -180.62182 291.01356 407.2466 -515.73682 0 824900 -515.73728 -515.73728 52.153588 56.222944 42.048853 58.188966 -515.73728 0 825000 -515.73729 -515.73729 -0.36768127 1.4942764 -2.3294452 -0.26787504 -515.73729 0 825100 -515.73729 -515.73729 -0.038385501 -0.099367889 -0.022210386 0.0064217734 -515.73729 0 825124 -515.73729 -515.73729 -0.10062713 0.064132301 -0.28339361 -0.082620069 -515.73729 0 Loop time of 0.519142 on 1 procs for 281 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 = -515.73682264 -515.737289253 -515.737289253 Force two-norm initial, final = 0.429709 0.000244529 Force max component initial, final = 0.321617 0.000223816 Final line search alpha, max atom move = 1 0.000223816 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44189 | 0.44189 | 0.44189 | 0.0 | 85.12 Neigh | 0.02723 | 0.02723 | 0.02723 | 0.0 | 5.25 Comm | 0.01282 | 0.01282 | 0.01282 | 0.0 | 2.47 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00032854 | 0.00032854 | 0.00032854 | 0.0 | 0.06 Other | | 0.03678 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27931 ave 27931 max 27931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27931 Ave neighs/atom = 240.784 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 : 825124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825124 -515.68982 -515.68982 159.3816 -80.838474 186.47448 372.50878 -515.68982 0 825200 -515.69014 -515.69014 -2.3425129 -0.89008192 11.211903 -17.34936 -515.69014 0 825300 -515.69015 -515.69015 -1.2248895 -1.1783574 -1.9045276 -0.59178351 -515.69015 0 825400 -515.69015 -515.69015 -0.22637066 -0.1671053 -1.7659808 1.2539741 -515.69015 0 825500 -515.69015 -515.69015 -0.020442811 0.0015013895 0.011675759 -0.074505581 -515.69015 0 825600 -515.69015 -515.69015 -0.0038318714 0.0079702872 -0.010623173 -0.0088427286 -515.69015 0 825700 -515.69015 -515.69015 -0.0038270934 -0.015638245 -0.0037002814 0.0078572459 -515.69015 0 825800 -515.69015 -515.69015 -0.0086626954 -0.0075141199 -0.0097797187 -0.0086942477 -515.69015 0 825900 -515.69015 -515.69015 -6.2314306e-05 -6.2690055e-05 -5.0236918e-05 -7.4015943e-05 -515.69015 0 825937 -515.69015 -515.69015 7.9995483e-07 8.4745771e-07 7.7112357e-07 7.812832e-07 -515.69015 0 Loop time of 1.42681 on 1 procs for 813 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.689817098 -515.690151973 -515.690151973 Force two-norm initial, final = 0.342563 1.1021e-09 Force max component initial, final = 0.294217 6.69442e-10 Final line search alpha, max atom move = 1 6.69442e-10 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2511 | 1.2511 | 1.2511 | 0.0 | 87.68 Neigh | 0.036329 | 0.036329 | 0.036329 | 0.0 | 2.55 Comm | 0.034107 | 0.034107 | 0.034107 | 0.0 | 2.39 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00096679 | 0.00096679 | 0.00096679 | 0.0 | 0.07 Other | | 0.1041 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27915 ave 27915 max 27915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27915 Ave neighs/atom = 240.647 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 : 825937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825937 -515.65981 -515.65981 116.4702 -29.422838 75.585111 303.24832 -515.65981 0 826000 -515.65998 -515.65998 36.207879 43.835142 45.163668 19.624827 -515.65998 0 826100 -515.65998 -515.65998 -2.4323432 -2.2325921 -3.0766469 -1.9877906 -515.65998 0 826200 -515.65998 -515.65998 -0.94525523 -1.0150839 -0.13894014 -1.6817416 -515.65998 0 826300 -515.65998 -515.65998 -0.085311182 0.14681734 0.014943942 -0.41769483 -515.65998 0 826373 -515.65998 -515.65998 -0.020635941 -0.031226073 -0.01437271 -0.016309039 -515.65998 0 Loop time of 0.760923 on 1 procs for 436 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.659806374 -515.659982315 -515.659982315 Force two-norm initial, final = 0.251871 4.62785e-05 Force max component initial, final = 0.239539 2.46681e-05 Final line search alpha, max atom move = 1 2.46681e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66389 | 0.66389 | 0.66389 | 0.0 | 87.25 Neigh | 0.023293 | 0.023293 | 0.023293 | 0.0 | 3.06 Comm | 0.018306 | 0.018306 | 0.018306 | 0.0 | 2.41 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.07 Other | | 0.0548 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27925 ave 27925 max 27925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27925 Ave neighs/atom = 240.733 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 : 826373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826373 -515.64842 -515.64842 55.804637 -4.7449164 -37.02452 209.18335 -515.64842 0 826400 -515.64847 -515.64847 11.276471 6.4090123 18.376874 9.043526 -515.64847 0 826500 -515.64848 -515.64848 -2.589965 3.4301788 -7.3873275 -3.8127462 -515.64848 0 826600 -515.64848 -515.64848 -0.85526399 1.3788083 -3.8144943 -0.13010596 -515.64848 0 826700 -515.64848 -515.64848 1.8232903 1.5657021 0.93282884 2.97134 -515.64848 0 826800 -515.64848 -515.64848 0.055656178 0.069065703 0.097567778 0.00033505452 -515.64848 0 826900 -515.64848 -515.64848 0.00020662717 -6.0917312e-05 0.00055430436 0.00012649447 -515.64848 0 827000 -515.64848 -515.64848 5.1571387e-06 5.7838743e-06 5.5928887e-06 4.0946532e-06 -515.64848 0 827020 -515.64848 -515.64848 7.9901762e-07 1.1564443e-06 1.2826431e-06 -4.2034485e-08 -515.64848 0 Loop time of 1.05662 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 = -515.648420894 -515.648482671 -515.648482671 Force two-norm initial, final = 0.169079 1.58312e-09 Force max component initial, final = 0.165249 1.01333e-09 Final line search alpha, max atom move = 1 1.01333e-09 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94162 | 0.94162 | 0.94162 | 0.0 | 89.12 Neigh | 0.012968 | 0.012968 | 0.012968 | 0.0 | 1.23 Comm | 0.024885 | 0.024885 | 0.024885 | 0.0 | 2.36 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.07 Other | | 0.07628 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27923 ave 27923 max 27923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27923 Ave neighs/atom = 240.716 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 : 827020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827020 -515.65541 -515.65541 -10.277165 17.038846 -146.86587 98.995528 -515.65541 0 827100 -515.65545 -515.65545 -0.12841775 -0.018700386 2.040238 -2.4067908 -515.65545 0 827200 -515.65545 -515.65545 -0.053160635 -0.042733779 -0.059947124 -0.056801004 -515.65545 0 827300 -515.65545 -515.65545 -0.0043489747 -0.012716565 -0.0037287246 0.0033983652 -515.65545 0 827395 -515.65545 -515.65545 0.00037216672 0.0004355019 0.00025745646 0.00042354181 -515.65545 0 Loop time of 0.662126 on 1 procs for 375 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.655409405 -515.655447367 -515.655447367 Force two-norm initial, final = 0.14418 1.69975e-06 Force max component initial, final = 0.116025 3.59472e-07 Final line search alpha, max atom move = 1 3.59472e-07 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58466 | 0.58466 | 0.58466 | 0.0 | 88.30 Neigh | 0.012194 | 0.012194 | 0.012194 | 0.0 | 1.84 Comm | 0.015893 | 0.015893 | 0.015893 | 0.0 | 2.40 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00048733 | 0.00048733 | 0.00048733 | 0.0 | 0.07 Other | | 0.04881 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 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 : 827395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827395 -515.67889 -515.67889 -65.577782 65.585496 -249.92476 -12.394078 -515.67889 0 827400 -515.67898 -515.67898 -32.858834 -31.995067 -36.664647 -29.916789 -515.67898 0 827500 -515.67899 -515.67899 0.58379157 -0.53837956 1.8414888 0.44826543 -515.67899 0 827600 -515.67899 -515.67899 0.30672423 -0.54369078 0.90960548 0.55425799 -515.67899 0 827700 -515.67899 -515.67899 0.17924733 -0.21812405 0.74351654 0.012349511 -515.67899 0 827800 -515.67899 -515.67899 0.032729777 0.056209975 0.023987906 0.017991451 -515.67899 0 827900 -515.67899 -515.67899 0.0010432935 0.00049219835 -0.00073397297 0.0033716551 -515.67899 0 828000 -515.67899 -515.67899 -1.2433723e-07 -1.1742399e-06 -2.6985746e-06 3.4998029e-06 -515.67899 0 828091 -515.67899 -515.67899 3.1748032e-08 2.9503588e-08 4.1020621e-08 2.4719885e-08 -515.67899 0 Loop time of 1.20582 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 = -515.678885589 -515.678990389 -515.678990389 Force two-norm initial, final = 0.212218 5.52509e-11 Force max component initial, final = 0.197441 3.24078e-11 Final line search alpha, max atom move = 1 3.24078e-11 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.08 | 1.08 | 1.08 | 0.0 | 89.56 Neigh | 0.0049736 | 0.0049736 | 0.0049736 | 0.0 | 0.41 Comm | 0.028268 | 0.028268 | 0.028268 | 0.0 | 2.34 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.07 Other | | 0.09165 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27959 ave 27959 max 27959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27959 Ave neighs/atom = 241.026 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 : 828091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828091 -515.71557 -515.71557 -93.896187 165.06485 -342.13685 -104.61656 -515.71557 0 828100 -515.71577 -515.71577 -10.189929 -24.455181 8.1363546 -14.25096 -515.71577 0 828200 -515.71579 -515.71579 1.2614845 0.86899997 1.1082396 1.8072139 -515.71579 0 828300 -515.71579 -515.71579 0.80337645 0.35348647 0.29009563 1.7665472 -515.71579 0 828400 -515.71579 -515.71579 0.56706357 0.37199897 0.68548443 0.6437073 -515.71579 0 828500 -515.71579 -515.71579 -0.044633381 0.13741887 -0.30482545 0.033506431 -515.71579 0 828600 -515.71579 -515.71579 -0.0019488159 0.0024965901 0.00043791734 -0.0087809551 -515.71579 0 828700 -515.71579 -515.71579 -2.5288631e-05 -0.00022424579 7.2651078e-05 7.5728822e-05 -515.71579 0 828800 -515.71579 -515.71579 -2.9284386e-07 9.4601594e-06 6.0104928e-06 -1.6349184e-05 -515.71579 0 828900 -515.71579 -515.71579 -1.9110955e-08 -1.2981672e-08 -3.9070143e-07 3.4635024e-07 -515.71579 0 828959 -515.71579 -515.71579 3.7070739e-09 2.797928e-08 -2.990066e-08 1.3042602e-08 -515.71579 0 Loop time of 1.45352 on 1 procs for 868 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.715574629 -515.71578777 -515.71578777 Force two-norm initial, final = 0.320262 3.48869e-11 Force max component initial, final = 0.270277 2.36218e-11 Final line search alpha, max atom move = 1 2.36218e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.303 | 1.303 | 1.303 | 0.0 | 89.65 Neigh | 0.0077901 | 0.0077901 | 0.0077901 | 0.0 | 0.54 Comm | 0.033525 | 0.033525 | 0.033525 | 0.0 | 2.31 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.02 Modify | 0.0010142 | 0.0010142 | 0.0010142 | 0.0 | 0.07 Other | | 0.1079 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27965 ave 27965 max 27965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27965 Ave neighs/atom = 241.078 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 : 828959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828959 -515.7607 -515.7607 -99.664611 290.00727 -421.99569 -167.00541 -515.7607 0 829000 -515.76099 -515.76099 18.168737 30.795047 5.7895746 17.92159 -515.76099 0 829100 -515.761 -515.761 0.6003838 0.074172199 0.299888 1.4270912 -515.761 0 829200 -515.761 -515.761 -0.27650802 -0.15753386 -0.23758359 -0.4344066 -515.761 0 829300 -515.761 -515.761 -0.29551346 -0.52177874 -0.15282759 -0.21193404 -515.761 0 829400 -515.761 -515.761 0.20877363 0.15495017 0.19070292 0.28066779 -515.761 0 829500 -515.761 -515.761 -0.0045124315 -0.00040473055 -0.0064022971 -0.0067302669 -515.761 0 829600 -515.761 -515.761 -0.0040261835 -0.0023683273 -0.006657781 -0.0030524421 -515.761 0 829700 -515.761 -515.761 -0.00019299424 -0.00017922403 -0.00016879818 -0.00023096053 -515.761 0 829800 -515.761 -515.761 -1.1383183e-07 -1.1463318e-07 -5.6831505e-08 -1.7003082e-07 -515.761 0 829898 -515.761 -515.761 -1.4520241e-09 -1.1166531e-09 4.7514936e-09 -7.9909127e-09 -515.761 0 Loop time of 1.60106 on 1 procs for 939 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.76069603 -515.760999634 -515.760999634 Force two-norm initial, final = 0.433568 1.45694e-11 Force max component initial, final = 0.33334 6.31204e-12 Final line search alpha, max atom move = 1 6.31204e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4263 | 1.4263 | 1.4263 | 0.0 | 89.08 Neigh | 0.017512 | 0.017512 | 0.017512 | 0.0 | 1.09 Comm | 0.037576 | 0.037576 | 0.037576 | 0.0 | 2.35 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.01 Modify | 0.0010719 | 0.0010719 | 0.0010719 | 0.0 | 0.07 Other | | 0.1184 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28001 ave 28001 max 28001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28001 Ave neighs/atom = 241.388 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 : 829898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829898 -515.80764 -515.80764 -90.89426 406.88773 -487.17833 -192.39217 -515.80764 0 829900 -515.80773 -515.80773 -34.829574 -47.645403 -36.989529 -19.853789 -515.80773 0 830000 -515.80797 -515.80797 2.7076343 5.1410368 4.9061055 -1.9242394 -515.80797 0 830100 -515.80797 -515.80797 -1.1438461 -0.55786287 -2.9103487 0.036673198 -515.80797 0 830200 -515.80797 -515.80797 -0.21815753 -0.073669334 -0.33297437 -0.24782889 -515.80797 0 830300 -515.80797 -515.80797 -0.038626454 -0.22564857 0.036615049 0.073154165 -515.80797 0 830400 -515.80797 -515.80797 -0.0042644738 0.0016916605 -0.012934009 -0.0015510728 -515.80797 0 830417 -515.80797 -515.80797 -0.004366258 -0.005137739 -0.0031890475 -0.0047719876 -515.80797 0 Loop time of 0.864253 on 1 procs for 519 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.807636392 -515.807968418 -515.807968418 Force two-norm initial, final = 0.530062 6.15066e-06 Force max component initial, final = 0.3848 4.05692e-06 Final line search alpha, max atom move = 1 4.05692e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75883 | 0.75883 | 0.75883 | 0.0 | 87.80 Neigh | 0.021478 | 0.021478 | 0.021478 | 0.0 | 2.49 Comm | 0.020995 | 0.020995 | 0.020995 | 0.0 | 2.43 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.07 Other | | 0.06223 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28017 ave 28017 max 28017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28017 Ave neighs/atom = 241.526 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 : 830417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830417 -515.8482 -515.8482 -69.097457 500.10722 -533.59291 -173.80668 -515.8482 0 830500 -515.84848 -515.84848 -0.62145354 -8.9482854 1.6671074 5.4168174 -515.84848 0 830600 -515.84848 -515.84848 -0.3232459 0.65541608 -0.80414628 -0.8210075 -515.84848 0 830700 -515.84848 -515.84848 -0.15134763 -0.40452699 -0.1159431 0.066427185 -515.84848 0 830800 -515.84848 -515.84848 -0.033823113 -0.15248238 -0.025513069 0.076526105 -515.84848 0 830826 -515.84848 -515.84848 -0.009107602 -0.024597977 0.015681392 -0.018406221 -515.84848 0 Loop time of 0.6808 on 1 procs for 409 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.848199468 -515.848482354 -515.848482354 Force two-norm initial, final = 0.597327 2.90414e-05 Force max component initial, final = 0.42143 1.94213e-05 Final line search alpha, max atom move = 1 1.94213e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59719 | 0.59719 | 0.59719 | 0.0 | 87.72 Neigh | 0.017849 | 0.017849 | 0.017849 | 0.0 | 2.62 Comm | 0.016381 | 0.016381 | 0.016381 | 0.0 | 2.41 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.07 Other | | 0.04881 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28033 ave 28033 max 28033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28033 Ave neighs/atom = 241.664 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 : 830826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830826 -515.87329 -515.87329 -36.954004 555.64511 -557.27957 -109.22755 -515.87329 0 830900 -515.87348 -515.87348 5.8747889 4.8141749 11.13759 1.6726022 -515.87348 0 831000 -515.87348 -515.87348 1.5248456 1.0290415 -0.6461086 4.1916038 -515.87348 0 831100 -515.87348 -515.87348 1.5884283 2.4885575 0.16633677 2.1103907 -515.87348 0 831200 -515.87348 -515.87348 0.13373159 0.4393847 -0.59001736 0.55182743 -515.87348 0 831300 -515.87348 -515.87348 -0.00046906829 0.00056736227 -0.000586924 -0.0013876431 -515.87348 0 831400 -515.87348 -515.87348 -0.00010204537 4.769073e-05 -0.00022166193 -0.00013216492 -515.87348 0 831500 -515.87348 -515.87348 -2.5651802e-06 -4.636594e-06 3.2630934e-06 -6.3220401e-06 -515.87348 0 831563 -515.87348 -515.87348 -4.5471466e-07 -4.4519587e-07 -4.956237e-07 -4.2332442e-07 -515.87348 0 Loop time of 1.21816 on 1 procs for 737 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.873290026 -515.873478389 -515.873478389 Force two-norm initial, final = 0.628693 6.36671e-10 Force max component initial, final = 0.440113 3.91513e-10 Final line search alpha, max atom move = 1 3.91513e-10 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0918 | 1.0918 | 1.0918 | 0.0 | 89.63 Neigh | 0.0070286 | 0.0070286 | 0.0070286 | 0.0 | 0.58 Comm | 0.028398 | 0.028398 | 0.028398 | 0.0 | 2.33 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00086808 | 0.00086808 | 0.00086808 | 0.0 | 0.07 Other | | 0.08983 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28045 ave 28045 max 28045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28045 Ave neighs/atom = 241.767 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 : 831563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831563 -515.87387 -515.87387 1.9778765 563.00483 -555.3421 -1.7290963 -515.87387 0 831600 -515.87399 -515.87399 0.28940556 1.1110781 -0.72615953 0.48329812 -515.87399 0 831700 -515.87399 -515.87399 0.0084404331 0.013269313 -0.0066673827 0.018719369 -515.87399 0 831800 -515.87399 -515.87399 0.00063971898 0.002794869 0.0014981872 -0.0023738992 -515.87399 0 831900 -515.87399 -515.87399 -0.0002676714 -0.00012163087 -0.00028738178 -0.00039400154 -515.87399 0 832000 -515.87399 -515.87399 7.0927044e-09 -2.180071e-08 6.4937306e-08 -2.1858483e-08 -515.87399 0 832032 -515.87399 -515.87399 -1.5140466e-08 -6.3792178e-09 -1.5708686e-08 -2.3333493e-08 -515.87399 0 Loop time of 0.800811 on 1 procs for 469 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.873865803 -515.873994107 -515.873994107 Force two-norm initial, final = 0.624634 2.30066e-11 Force max component initial, final = 0.44462 1.84271e-11 Final line search alpha, max atom move = 1 1.84271e-11 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72087 | 0.72087 | 0.72087 | 0.0 | 90.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018519 | 0.018519 | 0.018519 | 0.0 | 2.31 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.08 Other | | 0.0607 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28035 ave 28035 max 28035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28035 Ave neighs/atom = 241.681 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 : 832032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832032 -515.84204 -515.84204 44.276872 518.11762 -526.49251 141.2055 -515.84204 0 832100 -515.84226 -515.84226 -4.1773516 -2.9865511 -8.9381759 -0.60732772 -515.84226 0 832200 -515.84226 -515.84226 -1.2732715 -3.0544438 0.21001796 -0.97538867 -515.84226 0 832300 -515.84226 -515.84226 -0.32719142 0.24851439 0.14823947 -1.3783281 -515.84226 0 832400 -515.84226 -515.84226 0.094638376 1.5118412 -0.90395566 -0.32397044 -515.84226 0 832500 -515.84226 -515.84226 0.018053075 0.048641439 0.00032001591 0.0051977698 -515.84226 0 832555 -515.84226 -515.84226 -0.0031402758 0.0062218579 -0.0024982999 -0.013144385 -515.84226 0 Loop time of 0.88739 on 1 procs for 523 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.842042262 -515.842256147 -515.842256147 Force two-norm initial, final = 0.596043 1.56415e-05 Force max component initial, final = 0.415785 1.03803e-05 Final line search alpha, max atom move = 1 1.03803e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78524 | 0.78524 | 0.78524 | 0.0 | 88.49 Neigh | 0.014853 | 0.014853 | 0.014853 | 0.0 | 1.67 Comm | 0.021397 | 0.021397 | 0.021397 | 0.0 | 2.41 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.07 Other | | 0.06518 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28030 ave 28030 max 28030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28030 Ave neighs/atom = 241.638 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 832555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832555 -515.77219 -515.77219 87.578434 425.28566 -471.7398 309.18945 -515.77219 0 832600 -515.77272 -515.77272 10.142805 -34.000166 38.622471 25.806109 -515.77272 0 832700 -515.77275 -515.77275 -5.0248388 -3.2759483 -0.59265306 -11.205915 -515.77275 0 832800 -515.77275 -515.77275 -0.56257065 1.0113488 -2.8025008 0.10344 -515.77275 0 832900 -515.77275 -515.77275 0.7486321 0.52565224 0.30300582 1.4172382 -515.77275 0 833000 -515.77275 -515.77275 0.26206023 0.14054423 0.31777729 0.32785916 -515.77275 0 833100 -515.77275 -515.77275 0.001704862 -0.0019623501 -0.0034695224 0.010546459 -515.77275 0 833156 -515.77275 -515.77275 9.7445574e-06 5.2537011e-05 0.00029783954 -0.00032114288 -515.77275 0 Loop time of 1.06137 on 1 procs for 601 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.77219117 -515.772753064 -515.772753064 Force two-norm initial, final = 0.567635 3.58739e-07 Force max component initial, final = 0.37256 2.53612e-07 Final line search alpha, max atom move = 1 2.53612e-07 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91931 | 0.91931 | 0.91931 | 0.0 | 86.62 Neigh | 0.037355 | 0.037355 | 0.037355 | 0.0 | 3.52 Comm | 0.026077 | 0.026077 | 0.026077 | 0.0 | 2.46 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00073075 | 0.00073075 | 0.00073075 | 0.0 | 0.07 Other | | 0.0777 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28034 ave 28034 max 28034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28034 Ave neighs/atom = 241.672 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 : 833156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833156 -515.66186 -515.66186 131.04768 297.03054 -394.50421 490.61671 -515.66186 0 833200 -515.66307 -515.66307 -41.099033 -92.268354 3.2455743 -34.274319 -515.66307 0 833300 -515.66313 -515.66313 0.21442567 0.82220252 0.21917058 -0.3980961 -515.66313 0 833400 -515.66313 -515.66313 -0.55491478 -0.23139209 -0.62790908 -0.80544316 -515.66313 0 833500 -515.66313 -515.66313 -0.08150403 -0.25328764 -0.350431 0.35920655 -515.66313 0 833600 -515.66313 -515.66313 -0.068710068 0.21869997 -0.19422049 -0.23060968 -515.66313 0 833700 -515.66313 -515.66313 -0.001847026 0.0033678193 -0.010665645 0.0017567473 -515.66313 0 833767 -515.66313 -515.66313 9.4153767e-06 2.9329337e-05 -4.0775061e-07 -6.7545662e-07 -515.66313 0 Loop time of 1.04627 on 1 procs for 611 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.661861929 -515.663127522 -515.663127522 Force two-norm initial, final = 0.573655 6.12743e-08 Force max component initial, final = 0.387499 2.31658e-08 Final line search alpha, max atom move = 1 2.31658e-08 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91836 | 0.91836 | 0.91836 | 0.0 | 87.77 Neigh | 0.024258 | 0.024258 | 0.024258 | 0.0 | 2.32 Comm | 0.025381 | 0.025381 | 0.025381 | 0.0 | 2.43 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.07 Other | | 0.07742 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28019 ave 28019 max 28019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28019 Ave neighs/atom = 241.543 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 : 833767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833767 -515.51237 -515.51237 175.55295 152.58825 -300.45163 674.52223 -515.51237 0 833800 -515.51457 -515.51457 4.1953612 11.56752 11.880682 -10.862118 -515.51457 0 833900 -515.51474 -515.51474 -0.32688055 -3.6571606 5.5640998 -2.8875809 -515.51474 0 834000 -515.51475 -515.51475 0.62041188 1.7034169 -1.6120976 1.7699164 -515.51475 0 834100 -515.51475 -515.51475 0.0084107682 0.052683438 0.013407529 -0.040858663 -515.51475 0 834200 -515.51475 -515.51475 -3.2818345e-05 -0.0006515699 0.00067978161 -0.00012666674 -515.51475 0 834266 -515.51475 -515.51475 -1.3508855e-06 1.6361835e-06 -3.8559161e-06 -1.832924e-06 -515.51475 0 Loop time of 0.837795 on 1 procs for 499 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.512374546 -515.514745146 -515.514745146 Force two-norm initial, final = 0.636133 1.04616e-08 Force max component initial, final = 0.53282 3.04674e-09 Final line search alpha, max atom move = 1 3.04674e-09 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72383 | 0.72383 | 0.72383 | 0.0 | 86.40 Neigh | 0.03282 | 0.03282 | 0.03282 | 0.0 | 3.92 Comm | 0.021032 | 0.021032 | 0.021032 | 0.0 | 2.51 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.07 Other | | 0.05943 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28004 ave 28004 max 28004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28004 Ave neighs/atom = 241.414 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 : 834266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834266 -515.32899 -515.32899 223.79188 15.312059 -196.87344 852.93703 -515.32899 0 834300 -515.33263 -515.33263 -18.188297 -55.601648 17.749638 -16.71288 -515.33263 0 834400 -515.33285 -515.33285 0.074775814 -2.1999595 0.50676264 1.9175243 -515.33285 0 834500 -515.33286 -515.33286 0.96907214 3.0317552 -1.1978274 1.0732886 -515.33286 0 834600 -515.33286 -515.33286 -0.036292835 -0.38267542 0.1014865 0.17231042 -515.33286 0 834700 -515.33286 -515.33286 1.1015061e-05 4.9198672e-06 1.4451212e-05 1.3674104e-05 -515.33286 0 834800 -515.33286 -515.33286 -2.4647009e-07 -3.1557609e-07 -2.7542684e-07 -1.4840734e-07 -515.33286 0 834849 -515.33286 -515.33286 -4.716615e-09 8.676694e-09 8.5164664e-09 -3.1343006e-08 -515.33286 0 Loop time of 1.0245 on 1 procs for 583 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.328990453 -515.33285705 -515.33285705 Force two-norm initial, final = 0.746284 2.66897e-11 Force max component initial, final = 0.673881 2.47604e-11 Final line search alpha, max atom move = 1 2.47604e-11 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88207 | 0.88207 | 0.88207 | 0.0 | 86.10 Neigh | 0.041786 | 0.041786 | 0.041786 | 0.0 | 4.08 Comm | 0.025441 | 0.025441 | 0.025441 | 0.0 | 2.48 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.02 Modify | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.07 Other | | 0.07428 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27992 ave 27992 max 27992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27992 Ave neighs/atom = 241.31 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 : 834849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834849 -515.12067 -515.12067 280.75957 -89.693704 -91.653307 1023.6257 -515.12067 0 834900 -515.12618 -515.12618 -9.8566472 -50.278246 5.65816 15.050145 -515.12618 0 835000 -515.12637 -515.12637 -4.4551463 -5.8316595 -4.1872678 -3.3465116 -515.12637 0 835100 -515.12637 -515.12637 -0.91524033 -2.2169393 -1.2718423 0.74306065 -515.12637 0 835200 -515.12637 -515.12637 -3.4937197 -4.7363703 -3.0415012 -2.7032875 -515.12637 0 835300 -515.12638 -515.12638 -0.044000128 -0.010988265 0.044259662 -0.16527178 -515.12638 0 835400 -515.12638 -515.12638 0.027318828 0.012958972 0.072234165 -0.0032366535 -515.12638 0 835500 -515.12638 -515.12638 -1.871006e-06 -2.1393816e-05 -5.5943519e-07 1.6340233e-05 -515.12638 0 835600 -515.12638 -515.12638 -2.9527824e-06 -7.4526267e-06 -2.1481901e-06 7.4246967e-07 -515.12638 0 835613 -515.12638 -515.12638 -6.1449582e-08 -8.2448219e-07 7.922686e-07 -1.5213516e-07 -515.12638 0 Loop time of 1.33846 on 1 procs for 764 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.120665967 -515.126375435 -515.126375435 Force two-norm initial, final = 0.879659 9.29748e-10 Force max component initial, final = 0.808949 6.51914e-10 Final line search alpha, max atom move = 1 6.51914e-10 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1567 | 1.1567 | 1.1567 | 0.0 | 86.42 Neigh | 0.050793 | 0.050793 | 0.050793 | 0.0 | 3.79 Comm | 0.03302 | 0.03302 | 0.03302 | 0.0 | 2.47 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.00089979 | 0.00089979 | 0.00089979 | 0.0 | 0.07 Other | | 0.09686 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27968 ave 27968 max 27968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27968 Ave neighs/atom = 241.103 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 : 835613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835613 -514.89951 -514.89951 351.91164 -139.46869 7.3117926 1187.8918 -514.89951 0 835700 -514.90724 -514.90724 8.4015204 22.19847 4.6658107 -1.6597192 -514.90724 0 835800 -514.90734 -514.90734 8.1034576 4.3744499 6.1280419 13.807881 -514.90734 0 835900 -514.90735 -514.90735 -0.4570747 -2.8668275 2.6742406 -1.1786372 -514.90735 0 836000 -514.90735 -514.90735 -0.011893332 0.0043966351 0.040663832 -0.080740462 -514.90735 0 836100 -514.90735 -514.90735 0.021753755 -0.022398416 0.072975694 0.014683985 -514.90735 0 836200 -514.90735 -514.90735 -0.00028502864 -0.00037289063 -0.00031328379 -0.00016891151 -514.90735 0 836245 -514.90735 -514.90735 -7.7067781e-05 -6.4726121e-05 -7.7962515e-05 -8.8514709e-05 -514.90735 0 Loop time of 1.11106 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 = -514.899513288 -514.907345658 -514.907345658 Force two-norm initial, final = 1.0156 1.18579e-07 Force max component initial, final = 0.939104 6.99718e-08 Final line search alpha, max atom move = 1 6.99718e-08 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94135 | 0.94135 | 0.94135 | 0.0 | 84.73 Neigh | 0.061636 | 0.061636 | 0.061636 | 0.0 | 5.55 Comm | 0.028296 | 0.028296 | 0.028296 | 0.0 | 2.55 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.01 Modify | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 0.07 Other | | 0.07885 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27960 ave 27960 max 27960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27960 Ave neighs/atom = 241.034 Neighbor list builds = 91 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 836245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836245 -514.6798 -514.6798 428.03478 -129.02741 89.754198 1323.3776 -514.6798 0 836300 -514.68907 -514.68907 123.65026 225.05825 86.22147 59.671069 -514.68907 0 836400 -514.68971 -514.68971 -1.4429081 -13.112073 1.3454447 7.4379042 -514.68971 0 836500 -514.68973 -514.68973 5.0446284 11.263237 -14.648644 18.519292 -514.68973 0 836600 -514.68973 -514.68973 0.36978916 0.3085088 -0.77200126 1.5728599 -514.68973 0 836700 -514.68973 -514.68973 0.0076054295 -0.13283176 0.10477064 0.050877415 -514.68973 0 836800 -514.68973 -514.68973 -0.00096654444 -0.0013768626 -0.0010477112 -0.00047505953 -514.68973 0 836900 -514.68973 -514.68973 9.3860529e-06 -3.8453415e-05 0.00010623474 -3.9623163e-05 -514.68973 0 837000 -514.68973 -514.68973 -3.8114281e-06 -2.1637785e-07 2.486875e-06 -1.3704781e-05 -514.68973 0 837059 -514.68973 -514.68973 5.3641209e-09 -2.6520391e-08 9.0082591e-09 3.3604494e-08 -514.68973 0 Loop time of 1.45741 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 = -514.679798718 -514.689728041 -514.689728041 Force two-norm initial, final = 1.12606 5.06591e-11 Force max component initial, final = 1.04673 2.65791e-11 Final line search alpha, max atom move = 1 2.65791e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2066 | 1.2066 | 1.2066 | 0.0 | 82.79 Neigh | 0.11017 | 0.11017 | 0.11017 | 0.0 | 7.56 Comm | 0.038415 | 0.038415 | 0.038415 | 0.0 | 2.64 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.00098729 | 0.00098729 | 0.00098729 | 0.0 | 0.07 Other | | 0.1011 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27932 ave 27932 max 27932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27932 Ave neighs/atom = 240.793 Neighbor list builds = 156 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 : 837059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837059 -514.70877 -514.70877 -48.27372 -15.397525 25.887037 -155.31067 -514.70877 0 837100 -514.70887 -514.70887 -0.87413875 -6.1618838 10.641966 -7.1024985 -514.70887 0 837200 -514.70887 -514.70887 0.0053909638 -0.027787707 -0.16861913 0.21257973 -514.70887 0 837300 -514.70887 -514.70887 0.0044159732 0.0087930837 -0.0011480513 0.0056028872 -514.70887 0 837400 -514.70887 -514.70887 0.0016977926 0.0023410487 0.00067414636 0.0020781829 -514.70887 0 837443 -514.70887 -514.70887 -2.1390266e-06 -2.1845844e-05 -4.0429552e-05 5.5858316e-05 -514.70887 0 Loop time of 0.636926 on 1 procs for 384 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.708774571 -514.708873842 -514.708873842 Force two-norm initial, final = 0.129836 1.82912e-07 Force max component initial, final = 0.122922 4.94741e-08 Final line search alpha, max atom move = 1 4.94741e-08 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56024 | 0.56024 | 0.56024 | 0.0 | 87.96 Neigh | 0.014774 | 0.014774 | 0.014774 | 0.0 | 2.32 Comm | 0.015395 | 0.015395 | 0.015395 | 0.0 | 2.42 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.08 Other | | 0.04592 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27920 ave 27920 max 27920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27920 Ave neighs/atom = 240.69 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 : 837443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837443 -514.49577 -514.49577 473.52205 -86.842683 137.50009 1369.9088 -514.49577 0 837500 -514.50635 -514.50635 -56.155278 -46.250038 -82.166245 -40.049551 -514.50635 0 837600 -514.50674 -514.50674 7.9029729 15.027394 6.2048344 2.4766904 -514.50674 0 837700 -514.50675 -514.50675 7.3874473 15.595635 2.0087098 4.5579975 -514.50675 0 837800 -514.50675 -514.50675 -12.660045 -9.3149637 -11.112568 -17.552604 -514.50675 0 837900 -514.50675 -514.50675 -0.056945587 -0.085077556 0.15523307 -0.24099228 -514.50675 0 838000 -514.50675 -514.50675 0.25543509 0.46439018 0.24510778 0.056807306 -514.50675 0 838100 -514.50675 -514.50675 -0.043589988 -0.080807719 -0.04514317 -0.0048190759 -514.50675 0 838200 -514.50675 -514.50675 0.059962131 0.062944096 0.057670339 0.059271958 -514.50675 0 838300 -514.50675 -514.50675 0.0028547837 0.003265188 0.0024189477 0.0028802154 -514.50675 0 838317 -514.50675 -514.50675 2.3614649e-05 1.3744959e-05 3.065406e-05 2.6444926e-05 -514.50675 0 Loop time of 1.55478 on 1 procs for 874 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.495765217 -514.506751455 -514.506751455 Force two-norm initial, final = 1.16142 5.69785e-08 Force max component initial, final = 1.08415 2.42738e-08 Final line search alpha, max atom move = 1 2.42738e-08 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3086 | 1.3086 | 1.3086 | 0.0 | 84.17 Neigh | 0.095373 | 0.095373 | 0.095373 | 0.0 | 6.13 Comm | 0.040055 | 0.040055 | 0.040055 | 0.0 | 2.58 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.01 Modify | 0.00097919 | 0.00097919 | 0.00097919 | 0.0 | 0.06 Other | | 0.1096 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27892 ave 27892 max 27892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27892 Ave neighs/atom = 240.448 Neighbor list builds = 147 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 838317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838317 -514.31813 -514.31813 512.4247 4.0584276 167.59321 1365.6225 -514.31813 0 838400 -514.32957 -514.32957 11.955621 -8.2746092 22.326714 21.814758 -514.32957 0 838500 -514.32964 -514.32964 -14.741011 -22.318425 -2.454927 -19.449681 -514.32964 0 838600 -514.32965 -514.32965 -0.91622019 0.27995262 -0.52017146 -2.5084417 -514.32965 0 838700 -514.32965 -514.32965 2.0036789 -1.0421059 1.5676385 5.485504 -514.32965 0 838800 -514.32965 -514.32965 -0.076158952 -0.15634685 0.060431995 -0.132562 -514.32965 0 838845 -514.32965 -514.32965 0.0071987353 -0.014435488 -0.014830238 0.050861932 -514.32965 0 Loop time of 0.945808 on 1 procs for 528 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.318131967 -514.329649081 -514.329649081 Force two-norm initial, final = 1.15489 4.9626e-05 Force max component initial, final = 1.08158 4.0287e-05 Final line search alpha, max atom move = 1 4.0287e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79236 | 0.79236 | 0.79236 | 0.0 | 83.78 Neigh | 0.061954 | 0.061954 | 0.061954 | 0.0 | 6.55 Comm | 0.024538 | 0.024538 | 0.024538 | 0.0 | 2.59 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.06 Other | | 0.06622 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27830 ave 27830 max 27830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27830 Ave neighs/atom = 239.914 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 : 838845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838845 -514.17402 -514.17402 527.48966 115.99289 179.70463 1286.7715 -514.17402 0 838900 -514.18432 -514.18432 185.53592 76.345051 343.56308 136.69963 -514.18432 0 839000 -514.18492 -514.18492 11.189955 12.904804 6.7905848 13.874475 -514.18492 0 839100 -514.18493 -514.18493 7.6996044 2.4454498 10.91582 9.7375439 -514.18493 0 839200 -514.18493 -514.18493 0.029199798 0.043617992 0.03921176 0.0047696413 -514.18493 0 839300 -514.18493 -514.18493 0.019714633 0.027826529 0.0094905432 0.021826826 -514.18493 0 839400 -514.18493 -514.18493 0.00030748369 -0.00022601412 0.00064229941 0.00050616577 -514.18493 0 839500 -514.18493 -514.18493 7.1563219e-06 8.5057226e-06 -3.9184423e-06 1.6881685e-05 -514.18493 0 839600 -514.18493 -514.18493 -1.7646205e-09 -4.1467289e-08 -2.1848501e-09 3.8358278e-08 -514.18493 0 839626 -514.18493 -514.18493 -6.480249e-08 -1.1753384e-07 -1.1502667e-08 -6.5370966e-08 -514.18493 0 Loop time of 1.36024 on 1 procs for 781 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.174018006 -514.184931697 -514.184931697 Force two-norm initial, final = 1.09156 1.24363e-10 Force max component initial, final = 1.02003 9.32584e-11 Final line search alpha, max atom move = 1 9.32584e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1675 | 1.1675 | 1.1675 | 0.0 | 85.83 Neigh | 0.059315 | 0.059315 | 0.059315 | 0.0 | 4.36 Comm | 0.033965 | 0.033965 | 0.033965 | 0.0 | 2.50 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.00094891 | 0.00094891 | 0.00094891 | 0.0 | 0.07 Other | | 0.09833 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27763 ave 27763 max 27763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27763 Ave neighs/atom = 239.336 Neighbor list builds = 89 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 839626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839626 -514.06632 -514.06632 512.14975 221.33316 175.45174 1139.6644 -514.06632 0 839700 -514.07545 -514.07545 2.5440617 -8.4976375 -30.499059 46.628882 -514.07545 0 839800 -514.07549 -514.07549 7.9081896 7.9439349 8.6751801 7.1054537 -514.07549 0 839900 -514.07549 -514.07549 -1.5862412 -3.9158947 -1.5251418 0.68231298 -514.07549 0 840000 -514.07549 -514.07549 -0.055715587 0.18379022 -0.11790679 -0.23303019 -514.07549 0 840100 -514.07549 -514.07549 -4.2845791e-06 -7.7266851e-06 -4.6310836e-06 -4.9596868e-07 -514.07549 0 840200 -514.07549 -514.07549 -3.3550122e-08 -1.4937827e-06 -1.6906379e-06 3.0837702e-06 -514.07549 0 840300 -514.07549 -514.07549 -5.9619442e-10 7.1530575e-09 5.6765157e-09 -1.4618157e-08 -514.07549 0 840307 -514.07549 -514.07549 -3.4944222e-08 -4.0393829e-08 -4.1499435e-08 -2.2939401e-08 -514.07549 0 Loop time of 1.22412 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 = -514.066321294 -514.075490098 -514.075490098 Force two-norm initial, final = 0.978896 5.40765e-11 Force max component initial, final = 0.904282 3.29566e-11 Final line search alpha, max atom move = 1 3.29566e-11 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0378 | 1.0378 | 1.0378 | 0.0 | 84.78 Neigh | 0.066464 | 0.066464 | 0.066464 | 0.0 | 5.43 Comm | 0.031276 | 0.031276 | 0.031276 | 0.0 | 2.55 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.02 Modify | 0.00082421 | 0.00082421 | 0.00082421 | 0.0 | 0.07 Other | | 0.08754 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27737 ave 27737 max 27737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27737 Ave neighs/atom = 239.112 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 : 840307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840307 -513.99324 -513.99324 457.52637 286.26505 153.50575 932.80831 -513.99324 0 840400 -513.99971 -513.99971 -20.89889 5.8161783 -41.931625 -26.581223 -513.99971 0 840500 -513.99978 -513.99978 -5.6428299 -4.3390598 -4.4866424 -8.1027875 -513.99978 0 840600 -513.99979 -513.99979 1.49805 0.46715794 1.5701643 2.4568277 -513.99979 0 840700 -513.99979 -513.99979 -1.8960451 -1.8088788 -2.1817587 -1.6974979 -513.99979 0 840800 -513.99979 -513.99979 -0.023262771 -0.24523725 0.037287612 0.13816132 -513.99979 0 840900 -513.99979 -513.99979 0.014308115 -0.081303808 0.014353538 0.10987462 -513.99979 0 841000 -513.99979 -513.99979 -0.051643491 -0.061556501 -0.17567868 0.082304713 -513.99979 0 841100 -513.99979 -513.99979 -0.00027257271 -0.00028865343 -0.00050554998 -2.351472e-05 -513.99979 0 841116 -513.99979 -513.99979 -3.5398884e-05 -0.00012172857 -6.4038644e-06 2.1935786e-05 -513.99979 0 Loop time of 1.38813 on 1 procs for 809 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.99323911 -513.999786148 -513.999786148 Force two-norm initial, final = 0.82004 1.65563e-07 Force max component initial, final = 0.740863 9.67543e-08 Final line search alpha, max atom move = 1 9.67543e-08 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2076 | 1.2076 | 1.2076 | 0.0 | 87.00 Neigh | 0.044159 | 0.044159 | 0.044159 | 0.0 | 3.18 Comm | 0.033688 | 0.033688 | 0.033688 | 0.0 | 2.43 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.02 Modify | 0.00090861 | 0.00090861 | 0.00090861 | 0.0 | 0.07 Other | | 0.1015 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27717 ave 27717 max 27717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27717 Ave neighs/atom = 238.94 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 : 841116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841116 -513.94936 -513.94936 355.93176 276.50052 113.77407 677.52069 -513.94936 0 841200 -513.95284 -513.95284 9.4658172 -34.415684 30.399417 32.413719 -513.95284 0 841300 -513.953 -513.953 3.6630631 0.43177113 6.3739057 4.1835126 -513.953 0 841400 -513.953 -513.953 0.42334421 0.3812759 2.0020874 -1.1133307 -513.953 0 841500 -513.953 -513.953 -0.041844414 -0.11806191 -0.033450137 0.02597881 -513.953 0 841550 -513.953 -513.953 -0.0014742498 0.0082232345 -0.0053396517 -0.0073063321 -513.953 0 Loop time of 0.811862 on 1 procs for 434 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.94936253 -513.953001232 -513.953001232 Force two-norm initial, final = 0.612456 1.48931e-05 Force max component initial, final = 0.538577 6.54058e-06 Final line search alpha, max atom move = 1 6.54058e-06 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67155 | 0.67155 | 0.67155 | 0.0 | 82.72 Neigh | 0.060883 | 0.060883 | 0.060883 | 0.0 | 7.50 Comm | 0.021199 | 0.021199 | 0.021199 | 0.0 | 2.61 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.06 Other | | 0.05761 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27689 ave 27689 max 27689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27689 Ave neighs/atom = 238.698 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 : 841550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841550 -513.9281 -513.9281 212.90731 189.74178 61.374238 387.6059 -513.9281 0 841600 -513.92924 -513.92924 56.069482 128.58697 -10.657817 50.279296 -513.92924 0 841700 -513.92936 -513.92936 0.64982005 -7.7884398 8.348719 1.389181 -513.92936 0 841800 -513.92936 -513.92936 -0.1412666 3.0879838 2.8575373 -6.3693209 -513.92936 0 841900 -513.92936 -513.92936 -1.6479381 -3.2992553 1.7189714 -3.3635304 -513.92936 0 842000 -513.92937 -513.92937 -0.0067560033 -0.01866378 -0.025258181 0.023653951 -513.92937 0 842100 -513.92937 -513.92937 -0.0017963962 -0.0022408279 -0.0012313635 -0.0019169973 -513.92937 0 842200 -513.92937 -513.92937 -3.2391478e-07 -2.321904e-06 -1.726321e-06 3.0764807e-06 -513.92937 0 842300 -513.92937 -513.92937 -2.408837e-07 -5.1058452e-07 -1.3407112e-07 -7.7995451e-08 -513.92937 0 842400 -513.92937 -513.92937 -5.197734e-08 -7.6099034e-08 -7.9161889e-08 -6.7109587e-10 -513.92937 0 842419 -513.92937 -513.92937 -6.585961e-09 -8.8141753e-09 -3.2377436e-10 -1.0619933e-08 -513.92937 0 Loop time of 1.49555 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 = -513.928104602 -513.929365082 -513.929365082 Force two-norm initial, final = 0.359747 1.49089e-11 Force max component initial, final = 0.308327 8.44845e-12 Final line search alpha, max atom move = 1 8.44845e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.305 | 1.305 | 1.305 | 0.0 | 87.26 Neigh | 0.04401 | 0.04401 | 0.04401 | 0.0 | 2.94 Comm | 0.036455 | 0.036455 | 0.036455 | 0.0 | 2.44 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.0010183 | 0.0010183 | 0.0010183 | 0.0 | 0.07 Other | | 0.1089 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27667 ave 27667 max 27667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27667 Ave neighs/atom = 238.509 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 : 842419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842419 -513.92461 -513.92461 45.906652 52.87735 2.8340565 82.008551 -513.92461 0 842500 -513.92471 -513.92471 9.0075884 2.0364769 8.1471383 16.83915 -513.92471 0 842600 -513.92472 -513.92472 0.11352193 -0.44486902 4.6898198 -3.9043849 -513.92472 0 842700 -513.92472 -513.92472 0.7534672 0.53231652 0.18081259 1.5472725 -513.92472 0 842800 -513.92472 -513.92472 0.63505917 -0.4579725 1.3070904 1.0560596 -513.92472 0 842900 -513.92472 -513.92472 0.02121563 0.038098735 0.0094533591 0.016094795 -513.92472 0 843000 -513.92472 -513.92472 0.0019932401 0.0032798349 0.0012307772 0.0014691082 -513.92472 0 843057 -513.92472 -513.92472 -0.00084356286 -0.002118481 0.0004694526 -0.0008816602 -513.92472 0 Loop time of 1.09367 on 1 procs for 638 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.924609006 -513.924719266 -513.924719266 Force two-norm initial, final = 0.0825687 2.4886e-06 Force max component initial, final = 0.0652612 1.68597e-06 Final line search alpha, max atom move = 1 1.68597e-06 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96035 | 0.96035 | 0.96035 | 0.0 | 87.81 Neigh | 0.026414 | 0.026414 | 0.026414 | 0.0 | 2.42 Comm | 0.026095 | 0.026095 | 0.026095 | 0.0 | 2.39 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.07 Other | | 0.0799 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27653 ave 27653 max 27653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27653 Ave neighs/atom = 238.388 Neighbor list builds = 34 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 843057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843057 -513.93761 -513.93761 -126.34853 -97.824031 -56.848335 -224.37322 -513.93761 0 843100 -513.93799 -513.93799 -113.35514 -55.64112 -154.08913 -130.33516 -513.93799 0 843200 -513.93808 -513.93808 2.8447939 4.5298729 9.6658934 -5.6613846 -513.93808 0 843300 -513.93808 -513.93808 2.0491187 -1.4783739 5.2970589 2.328671 -513.93808 0 843400 -513.93808 -513.93808 -0.061808344 0.80176292 -1.4376176 0.45042968 -513.93808 0 843500 -513.93808 -513.93808 0.010476138 -0.062430582 -0.021453927 0.11531292 -513.93808 0 843600 -513.93808 -513.93808 0.097007399 0.12997546 0.1025987 0.058448036 -513.93808 0 843700 -513.93808 -513.93808 -0.00075082913 -0.0014066719 0.00070021879 -0.0015460343 -513.93808 0 843800 -513.93808 -513.93808 -2.8898908e-06 -6.0033916e-07 -5.2155897e-06 -2.8537434e-06 -513.93808 0 843900 -513.93808 -513.93808 -1.420182e-07 -1.4682293e-07 -1.5073261e-07 -1.2849905e-07 -513.93808 0 843903 -513.93808 -513.93808 6.2601751e-08 5.8421735e-08 7.3298586e-08 5.6084934e-08 -513.93808 0 Loop time of 1.4486 on 1 procs for 846 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.937613017 -513.938084093 -513.938084093 Force two-norm initial, final = 0.207951 9.49221e-11 Force max component initial, final = 0.178568 5.83218e-11 Final line search alpha, max atom move = 1 5.83218e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2697 | 1.2697 | 1.2697 | 0.0 | 87.65 Neigh | 0.036405 | 0.036405 | 0.036405 | 0.0 | 2.51 Comm | 0.035089 | 0.035089 | 0.035089 | 0.0 | 2.42 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.02 Modify | 0.00097203 | 0.00097203 | 0.00097203 | 0.0 | 0.07 Other | | 0.1063 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27671 ave 27671 max 27671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27671 Ave neighs/atom = 238.543 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 : 843903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843903 -513.96973 -513.96973 -286.61782 -225.38144 -113.78515 -520.68687 -513.96973 0 844000 -513.97194 -513.97194 3.1734513 17.691734 -21.203222 13.031842 -513.97194 0 844100 -513.97199 -513.97199 -3.469568 3.8681312 0.79555419 -15.072389 -513.97199 0 844200 -513.972 -513.972 -2.4313321 -7.9263989 3.9640871 -3.3316845 -513.972 0 844300 -513.972 -513.972 1.4115353 1.6413085 1.0028713 1.5904261 -513.972 0 844400 -513.972 -513.972 -0.81301303 -0.88061341 -1.0723746 -0.48605107 -513.972 0 844500 -513.972 -513.972 0.010959606 0.14971977 -0.052837607 -0.06400334 -513.972 0 844600 -513.972 -513.972 -0.14440309 -0.029119948 -0.088986379 -0.31510293 -513.972 0 844700 -513.972 -513.972 0.0013766033 -0.001607976 -0.00026879149 0.0060065776 -513.972 0 844800 -513.972 -513.972 0.00076765026 0.00088694211 0.00068327438 0.00073273429 -513.972 0 844900 -513.972 -513.972 5.4576313e-06 8.9770643e-06 3.6693897e-06 3.7264399e-06 -513.972 0 844928 -513.972 -513.972 -2.6020633e-06 -4.8103277e-06 1.0426273e-06 -4.0384896e-06 -513.972 0 Loop time of 1.78893 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 = -513.969731575 -513.972000678 -513.972000678 Force two-norm initial, final = 0.477394 5.19492e-09 Force max component initial, final = 0.414292 3.82562e-09 Final line search alpha, max atom move = 1 3.82562e-09 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5324 | 1.5324 | 1.5324 | 0.0 | 85.66 Neigh | 0.083459 | 0.083459 | 0.083459 | 0.0 | 4.67 Comm | 0.044428 | 0.044428 | 0.044428 | 0.0 | 2.48 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.02 Modify | 0.0012023 | 0.0012023 | 0.0012023 | 0.0 | 0.07 Other | | 0.1272 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27687 ave 27687 max 27687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27687 Ave neighs/atom = 238.681 Neighbor list builds = 122 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 : 844928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844928 -514.02661 -514.02661 -418.60546 -296.72086 -163.50035 -795.59517 -514.02661 0 845000 -514.0314 -514.0314 47.709974 136.78945 -22.881361 29.221833 -514.0314 0 845100 -514.03169 -514.03169 -4.5376944 0.49563257 -6.1590595 -7.9496563 -514.03169 0 845200 -514.03169 -514.03169 2.4064726 3.7625044 0.89222504 2.5646884 -514.03169 0 845300 -514.03169 -514.03169 0.072811276 0.19072045 0.13472571 -0.10701234 -514.03169 0 845400 -514.03169 -514.03169 0.14089216 0.07055492 0.11759236 0.23452921 -514.03169 0 845500 -514.03169 -514.03169 0.00049061048 0.00032955952 -0.00041369742 0.0015559693 -514.03169 0 845600 -514.03169 -514.03169 1.660702e-05 0.00010024402 -0.00015454007 0.00010411711 -514.03169 0 845697 -514.03169 -514.03169 -1.2363982e-06 -2.6465636e-06 1.3335251e-06 -2.3961561e-06 -514.03169 0 Loop time of 1.34834 on 1 procs for 769 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.026614007 -514.031690344 -514.031690344 Force two-norm initial, final = 0.714583 3.04116e-09 Force max component initial, final = 0.632682 2.10317e-09 Final line search alpha, max atom move = 1 2.10317e-09 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1639 | 1.1639 | 1.1639 | 0.0 | 86.32 Neigh | 0.054129 | 0.054129 | 0.054129 | 0.0 | 4.01 Comm | 0.033131 | 0.033131 | 0.033131 | 0.0 | 2.46 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00087976 | 0.00087976 | 0.00087976 | 0.0 | 0.07 Other | | 0.09614 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27713 ave 27713 max 27713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27713 Ave neighs/atom = 238.905 Neighbor list builds = 79 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 : 845697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845697 -514.11493 -514.11493 -515.55509 -300.65412 -200.03693 -1045.9742 -514.11493 0 845700 -514.1159 -514.1159 998.98883 702.91821 114.08252 2179.9657 -514.1159 0 845800 -514.12312 -514.12312 -24.241738 -21.176473 -24.477141 -27.071601 -514.12312 0 845900 -514.12319 -514.12319 1.4864039 13.874331 -2.8691803 -6.5459387 -514.12319 0 846000 -514.12319 -514.12319 -0.35772272 -0.23167253 -0.4692313 -0.37226433 -514.12319 0 846100 -514.12319 -514.12319 -0.00060323969 -0.001618729 0.0027352674 -0.0029262575 -514.12319 0 846200 -514.12319 -514.12319 -6.9005e-06 7.1077113e-05 -3.067079e-06 -8.8711534e-05 -514.12319 0 846246 -514.12319 -514.12319 0.00044843631 0.00078571915 0.00039190771 0.00016768206 -514.12319 0 Loop time of 0.970129 on 1 procs for 549 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.114930957 -514.123188254 -514.123188254 Force two-norm initial, final = 0.916645 7.19223e-07 Force max component initial, final = 0.831134 6.2379e-07 Final line search alpha, max atom move = 1 6.2379e-07 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81024 | 0.81024 | 0.81024 | 0.0 | 83.52 Neigh | 0.068088 | 0.068088 | 0.068088 | 0.0 | 7.02 Comm | 0.024871 | 0.024871 | 0.024871 | 0.0 | 2.56 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.02 Modify | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.07 Other | | 0.06604 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27740 ave 27740 max 27740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27740 Ave neighs/atom = 239.138 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 : 846246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846246 -514.23999 -514.23999 -581.17858 -249.1746 -218.15782 -1276.2033 -514.23999 0 846300 -514.25037 -514.25037 77.70159 109.71258 5.3949903 117.9972 -514.25037 0 846400 -514.25118 -514.25118 -68.702533 -20.043977 -114.12833 -71.935292 -514.25118 0 846500 -514.25119 -514.25119 1.1578232 -10.714939 1.8018463 12.386563 -514.25119 0 846600 -514.25119 -514.25119 0.22866492 0.18389308 0.18871696 0.31338472 -514.25119 0 846700 -514.25119 -514.25119 -0.064257852 -0.12098673 -0.043716424 -0.028070398 -514.25119 0 846800 -514.25119 -514.25119 -0.00017443775 0.0002032763 -6.0487709e-05 -0.00066610185 -514.25119 0 846900 -514.25119 -514.25119 -9.0512653e-07 2.5602823e-05 -1.1544775e-05 -1.6773428e-05 -514.25119 0 847000 -514.25119 -514.25119 -1.0045628e-07 -9.6739239e-08 -1.4324029e-07 -6.1389317e-08 -514.25119 0 847071 -514.25119 -514.25119 1.3199535e-09 3.1452392e-08 -4.7543875e-09 -2.2738144e-08 -514.25119 0 Loop time of 1.46548 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 = -514.239989354 -514.251192918 -514.251192918 Force two-norm initial, final = 1.09386 3.84128e-11 Force max component initial, final = 1.01311 2.49434e-11 Final line search alpha, max atom move = 1 2.49434e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2615 | 1.2615 | 1.2615 | 0.0 | 86.08 Neigh | 0.06292 | 0.06292 | 0.06292 | 0.0 | 4.29 Comm | 0.03602 | 0.03602 | 0.03602 | 0.0 | 2.46 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00095177 | 0.00095177 | 0.00095177 | 0.0 | 0.06 Other | | 0.1039 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27789 ave 27789 max 27789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27789 Ave neighs/atom = 239.56 Neighbor list builds = 90 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 847071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847071 -514.40389 -514.40389 -615.15533 -162.39077 -217.03972 -1466.0355 -514.40389 0 847100 -514.41506 -514.41506 -81.989419 -127.02338 -98.252482 -20.692395 -514.41506 0 847200 -514.41702 -514.41702 14.189258 7.6205501 20.16345 14.783774 -514.41702 0 847300 -514.41706 -514.41706 -14.865569 -18.771516 -28.375273 2.5500817 -514.41706 0 847400 -514.41706 -514.41706 -1.4340042 -1.4847745 -0.15330118 -2.6639369 -514.41706 0 847500 -514.41706 -514.41706 -0.0082166935 -0.10134679 0.081964899 -0.0052681852 -514.41706 0 847600 -514.41706 -514.41706 -0.061512839 -0.087525281 -0.033910588 -0.063102646 -514.41706 0 847700 -514.41706 -514.41706 -8.2740867e-05 -7.0726735e-05 -0.00022007452 4.2578655e-05 -514.41706 0 847786 -514.41706 -514.41706 -5.1438316e-05 8.1767454e-05 -0.00011056111 -0.0001255213 -514.41706 0 Loop time of 1.32386 on 1 procs for 715 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.403894306 -514.417060951 -514.417060951 Force two-norm initial, final = 1.23764 1.48012e-07 Force max component initial, final = 1.1626 9.95294e-08 Final line search alpha, max atom move = 1 9.95294e-08 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0993 | 1.0993 | 1.0993 | 0.0 | 83.04 Neigh | 0.098589 | 0.098589 | 0.098589 | 0.0 | 7.45 Comm | 0.034033 | 0.034033 | 0.034033 | 0.0 | 2.57 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.06 Other | | 0.09097 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27849 ave 27849 max 27849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27849 Ave neighs/atom = 240.078 Neighbor list builds = 138 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 : 847786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847786 -514.60355 -514.60355 -614.07421 -62.418389 -196.22151 -1583.5827 -514.60355 0 847800 -514.61324 -514.61324 551.75787 619.60956 511.11675 524.5473 -514.61324 0 847900 -514.61706 -514.61706 53.531481 10.414378 41.174192 109.00587 -514.61706 0 848000 -514.61714 -514.61714 0.60779384 -4.4684147 4.4340847 1.8577116 -514.61714 0 848100 -514.61715 -514.61715 -0.22087987 -1.194025 0.25823521 0.27315024 -514.61715 0 848200 -514.61715 -514.61715 -0.30561226 -0.071708844 -0.45464106 -0.39048688 -514.61715 0 848300 -514.61715 -514.61715 -0.10390887 0.00432332 -0.15978072 -0.1562692 -514.61715 0 848353 -514.61715 -514.61715 0.032743631 0.045149197 0.015603098 0.037478597 -514.61715 0 Loop time of 1.03301 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 = -514.603545534 -514.617150762 -514.617150762 Force two-norm initial, final = 1.32611 6.24781e-05 Force max component initial, final = 1.25455 3.57316e-05 Final line search alpha, max atom move = 1 3.57316e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85958 | 0.85958 | 0.85958 | 0.0 | 83.21 Neigh | 0.075935 | 0.075935 | 0.075935 | 0.0 | 7.35 Comm | 0.026338 | 0.026338 | 0.026338 | 0.0 | 2.55 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.06 Other | | 0.07035 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27886 ave 27886 max 27886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27886 Ave neighs/atom = 240.397 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 : 848353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848353 -514.82996 -514.82996 -577.24531 29.052082 -152.80387 -1607.9842 -514.82996 0 848400 -514.84095 -514.84095 -148.44718 -277.83306 -69.227692 -98.28077 -514.84095 0 848500 -514.84247 -514.84247 -9.4653127 -13.71614 -2.0442488 -12.63555 -514.84247 0 848600 -514.84249 -514.84249 -1.4205948 -2.553487 -3.305658 1.5973606 -514.84249 0 848700 -514.84249 -514.84249 0.6271717 -0.18629384 1.4449804 0.62282858 -514.84249 0 848800 -514.84249 -514.84249 0.038164139 0.11135521 -0.058409499 0.061546709 -514.84249 0 848875 -514.84249 -514.84249 -0.00062620178 0.003115014 -0.0076539373 0.0026603179 -514.84249 0 Loop time of 0.981982 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 = -514.829963012 -514.842487661 -514.842487661 Force two-norm initial, final = 1.34227 7.52249e-06 Force max component initial, final = 1.27271 6.05434e-06 Final line search alpha, max atom move = 1 6.05434e-06 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81254 | 0.81254 | 0.81254 | 0.0 | 82.74 Neigh | 0.076138 | 0.076138 | 0.076138 | 0.0 | 7.75 Comm | 0.025554 | 0.025554 | 0.025554 | 0.0 | 2.60 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.06 Other | | 0.06702 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27934 ave 27934 max 27934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27934 Ave neighs/atom = 240.81 Neighbor list builds = 100 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 848875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848875 -515.06945 -515.06945 -508.67109 93.474907 -83.434302 -1536.0539 -515.06945 0 848900 -515.07823 -515.07823 -165.98389 -75.591841 -263.79673 -158.56311 -515.07823 0 849000 -515.07976 -515.07976 3.2112093 31.050086 23.269888 -44.686347 -515.07976 0 849100 -515.07983 -515.07983 -5.6617173 -6.8525628 -8.5499005 -1.5826887 -515.07983 0 849200 -515.07984 -515.07984 -0.53495382 -0.76596051 -0.60749354 -0.23140741 -515.07984 0 849300 -515.07984 -515.07984 -0.019257942 -0.041962088 -0.048592592 0.032780854 -515.07984 0 849319 -515.07984 -515.07984 -0.0071653189 -0.016773185 -0.015369807 0.010647035 -515.07984 0 Loop time of 0.839377 on 1 procs for 444 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 = -515.069453248 -515.079838956 -515.079838956 Force two-norm initial, final = 1.2818 3.27793e-05 Force max component initial, final = 1.21486 1.32553e-05 Final line search alpha, max atom move = 1 1.32553e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67089 | 0.67089 | 0.67089 | 0.0 | 79.93 Neigh | 0.090284 | 0.090284 | 0.090284 | 0.0 | 10.76 Comm | 0.022727 | 0.022727 | 0.022727 | 0.0 | 2.71 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.02 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.06 Other | | 0.05483 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27948 ave 27948 max 27948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27948 Ave neighs/atom = 240.931 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 : 849319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849319 -515.30607 -515.30607 -419.77615 113.02257 9.6194167 -1381.9704 -515.30607 0 849400 -515.31384 -515.31384 17.631188 27.117893 -3.7693635 29.545034 -515.31384 0 849500 -515.31388 -515.31388 -1.5587639 -7.4786815 6.3453735 -3.5429835 -515.31388 0 849600 -515.31388 -515.31388 5.2293318 6.1954435 8.8542358 0.63831602 -515.31388 0 849700 -515.31388 -515.31388 -0.07236112 -0.2317113 0.34488234 -0.3302544 -515.31388 0 849800 -515.31388 -515.31388 0.017578774 -0.033647262 0.042068622 0.044314962 -515.31388 0 849900 -515.31388 -515.31388 0.0073624126 -0.0108417 -0.00061361859 0.033542557 -515.31388 0 850000 -515.31388 -515.31388 0.00034645951 0.00095546369 -0.00035904003 0.00044295486 -515.31388 0 850100 -515.31388 -515.31388 -1.0330836e-06 -1.7484245e-06 -1.3872202e-07 -1.2121042e-06 -515.31388 0 850138 -515.31388 -515.31388 -7.3387504e-09 -3.3255942e-08 -7.3144806e-08 8.4384497e-08 -515.31388 0 Loop time of 1.5101 on 1 procs for 819 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 = -515.306071274 -515.313881931 -515.313881931 Force two-norm initial, final = 1.15507 9.99482e-11 Force max component initial, final = 1.09235 6.67096e-11 Final line search alpha, max atom move = 1 6.67096e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2898 | 1.2898 | 1.2898 | 0.0 | 85.41 Neigh | 0.07317 | 0.07317 | 0.07317 | 0.0 | 4.85 Comm | 0.037542 | 0.037542 | 0.037542 | 0.0 | 2.49 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.02 Modify | 0.0010438 | 0.0010438 | 0.0010438 | 0.0 | 0.07 Other | | 0.1083 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27936 ave 27936 max 27936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27936 Ave neighs/atom = 240.828 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 : 850138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850138 -515.52431 -515.52431 -325.6542 77.875434 117.70979 -1172.5478 -515.52431 0 850200 -515.52946 -515.52946 20.112683 -31.732435 38.717212 53.353272 -515.52946 0 850300 -515.52965 -515.52965 22.582006 26.135914 18.085995 23.524109 -515.52965 0 850400 -515.52965 -515.52965 0.48854199 -0.62668807 0.9845863 1.1077277 -515.52965 0 850500 -515.52965 -515.52965 0.30641042 2.431736 -0.12785579 -1.3846489 -515.52965 0 850600 -515.52965 -515.52965 0.45693774 0.87918418 0.67539881 -0.18376976 -515.52965 0 850627 -515.52965 -515.52965 -0.023279436 -0.036176246 -0.021673967 -0.011988093 -515.52965 0 Loop time of 0.915279 on 1 procs for 489 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.524310874 -515.52965282 -515.52965282 Force two-norm initial, final = 0.985446 5.92715e-05 Force max component initial, final = 0.926425 2.857e-05 Final line search alpha, max atom move = 1 2.857e-05 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74611 | 0.74611 | 0.74611 | 0.0 | 81.52 Neigh | 0.082129 | 0.082129 | 0.082129 | 0.0 | 8.97 Comm | 0.024517 | 0.024517 | 0.024517 | 0.0 | 2.68 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.06 Other | | 0.06182 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27925 ave 27925 max 27925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27925 Ave neighs/atom = 240.733 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 : 850627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850627 -515.71128 -515.71128 -239.77289 -10.365633 228.18694 -937.13999 -515.71128 0 850700 -515.71454 -515.71454 -2.5057696 -28.850263 2.574185 18.758769 -515.71454 0 850800 -515.71458 -515.71458 -2.8573711 -2.8242149 -6.1271799 0.37928138 -515.71458 0 850900 -515.71458 -515.71458 0.78541537 -0.3132371 -0.89784652 3.5673297 -515.71458 0 851000 -515.71458 -515.71458 0.033353787 0.22990568 0.28430922 -0.41415355 -515.71458 0 851100 -515.71458 -515.71458 0.0052260209 -0.0019010394 0.0043952594 0.013183843 -515.71458 0 851200 -515.71458 -515.71458 0.00010359532 0.0002324775 0.00015259627 -7.4287815e-05 -515.71458 0 851226 -515.71458 -515.71458 4.8547262e-05 1.8389099e-06 1.6688336e-05 0.00012711454 -515.71458 0 Loop time of 1.10765 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 = -515.711281582 -515.714583767 -515.714583767 Force two-norm initial, final = 0.804752 1.01725e-07 Force max component initial, final = 0.740217 1.0042e-07 Final line search alpha, max atom move = 1 1.0042e-07 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93522 | 0.93522 | 0.93522 | 0.0 | 84.43 Neigh | 0.066663 | 0.066663 | 0.066663 | 0.0 | 6.02 Comm | 0.027737 | 0.027737 | 0.027737 | 0.0 | 2.50 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.01 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.07 Other | | 0.07715 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27912 ave 27912 max 27912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27912 Ave neighs/atom = 240.621 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 : 851226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851226 -515.85796 -515.85796 -166.57404 -136.72184 331.91608 -694.91637 -515.85796 0 851300 -515.85973 -515.85973 -1.9653075 15.381375 -5.1095949 -16.167702 -515.85973 0 851400 -515.85975 -515.85975 -0.31564738 1.2574862 0.039054923 -2.2434833 -515.85975 0 851500 -515.85975 -515.85975 2.4299051 2.0172008 4.3712058 0.90130873 -515.85975 0 851600 -515.85975 -515.85975 -0.31428524 -0.21930031 -0.40196917 -0.32158624 -515.85975 0 851700 -515.85975 -515.85975 -0.0042755087 -0.0022194631 -0.004840838 -0.0057662249 -515.85975 0 851745 -515.85975 -515.85975 0.0015673547 0.00060406552 0.0033109989 0.00078699951 -515.85975 0 Loop time of 0.970729 on 1 procs for 519 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.857955445 -515.859754907 -515.859754907 Force two-norm initial, final = 0.648178 2.77562e-06 Force max component initial, final = 0.548789 2.61408e-06 Final line search alpha, max atom move = 1 2.61408e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83994 | 0.83994 | 0.83994 | 0.0 | 86.53 Neigh | 0.03536 | 0.03536 | 0.03536 | 0.0 | 3.64 Comm | 0.023707 | 0.023707 | 0.023707 | 0.0 | 2.44 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.07 Other | | 0.07095 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27885 ave 27885 max 27885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27885 Ave neighs/atom = 240.388 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 : 851745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851745 -515.95965 -515.95965 -106.92332 -279.74695 420.78046 -461.80347 -515.95965 0 851800 -515.96045 -515.96045 -0.52709666 -2.379656 3.7378669 -2.9395009 -515.96045 0 851900 -515.96047 -515.96047 -0.26406646 0.012036029 1.2475989 -2.0518343 -515.96047 0 852000 -515.96047 -515.96047 -0.17444284 0.25688883 -0.54561873 -0.23459862 -515.96047 0 852100 -515.96047 -515.96047 -0.33170722 -0.34803617 -0.19845715 -0.44862833 -515.96047 0 852200 -515.96047 -515.96047 -0.0087772083 -0.010820182 -0.0081771568 -0.0073342861 -515.96047 0 852300 -515.96047 -515.96047 -2.9783445e-06 -4.3403621e-06 -2.0857608e-06 -2.5089107e-06 -515.96047 0 852400 -515.96047 -515.96047 -1.3116608e-08 -2.087379e-08 -2.6792303e-08 8.3162693e-09 -515.96047 0 852431 -515.96047 -515.96047 1.7381337e-07 1.9160884e-07 1.2008845e-07 2.0974282e-07 -515.96047 0 Loop time of 1.19421 on 1 procs for 686 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.959646324 -515.960474933 -515.960474933 Force two-norm initial, final = 0.556732 2.47824e-10 Force max component initial, final = 0.364654 1.65635e-10 Final line search alpha, max atom move = 1 1.65635e-10 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0355 | 1.0355 | 1.0355 | 0.0 | 86.71 Neigh | 0.043931 | 0.043931 | 0.043931 | 0.0 | 3.68 Comm | 0.029188 | 0.029188 | 0.029188 | 0.0 | 2.44 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.07 Other | | 0.08459 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27877 ave 27877 max 27877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27877 Ave neighs/atom = 240.319 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 : 852431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852431 -516.016 -516.016 -58.929009 -415.92858 488.59211 -249.45055 -516.016 0 852500 -516.01631 -516.01631 -1.749919 -1.1558484 -2.639959 -1.4539498 -516.01631 0 852600 -516.01631 -516.01631 -0.14947785 -0.47669883 0.02762155 0.00064372094 -516.01631 0 852700 -516.01631 -516.01631 -0.0080767604 -0.0052778469 -0.028951977 0.0099995425 -516.01631 0 852705 -516.01631 -516.01631 0.080622447 0.042020614 0.063827746 0.13601898 -516.01631 0 Loop time of 0.478261 on 1 procs for 274 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 = -516.015998665 -516.016310801 -516.016310801 Force two-norm initial, final = 0.548569 0.000126546 Force max component initial, final = 0.385781 0.000107403 Final line search alpha, max atom move = 1 0.000107403 Iterations, force evaluations = 274 548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42272 | 0.42272 | 0.42272 | 0.0 | 88.39 Neigh | 0.0092611 | 0.0092611 | 0.0092611 | 0.0 | 1.94 Comm | 0.011197 | 0.011197 | 0.011197 | 0.0 | 2.34 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.07 Other | | 0.03467 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27891 ave 27891 max 27891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27891 Ave neighs/atom = 240.44 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 : 852705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852705 -516.03051 -516.03051 -18.62959 -523.71438 531.86006 -64.034451 -516.03051 0 852800 -516.03064 -516.03064 0.13319802 -0.031427149 1.4796328 -1.0486116 -516.03064 0 852900 -516.03064 -516.03064 0.12924398 0.19913165 0.14553664 0.043063657 -516.03064 0 853000 -516.03064 -516.03064 0.00098879031 -0.0017302192 0.0048841453 -0.00018755519 -516.03064 0 853100 -516.03064 -516.03064 3.0368107e-06 2.9797737e-06 3.0475068e-06 3.0831514e-06 -516.03064 0 853200 -516.03064 -516.03064 8.6227298e-09 3.0168985e-09 7.7909986e-09 1.5060292e-08 -516.03064 0 853230 -516.03064 -516.03064 -1.0702636e-09 -1.3275839e-09 -3.8528838e-10 -1.4979186e-09 -516.03064 0 Loop time of 0.902367 on 1 procs for 525 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.030505975 -516.030637587 -516.030637587 Force two-norm initial, final = 0.591949 3.22936e-12 Force max component initial, final = 0.41993 1.18269e-12 Final line search alpha, max atom move = 1 1.18269e-12 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80944 | 0.80944 | 0.80944 | 0.0 | 89.70 Neigh | 0.0044804 | 0.0044804 | 0.0044804 | 0.0 | 0.50 Comm | 0.020966 | 0.020966 | 0.020966 | 0.0 | 2.32 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.07 Other | | 0.06675 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27899 ave 27899 max 27899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27899 Ave neighs/atom = 240.509 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 : 853230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853230 -516.0097 -516.0097 17.229817 -587.09555 548.47291 90.312089 -516.0097 0 853300 -516.00986 -516.00986 -1.0710114 1.7418117 -1.048337 -3.9065089 -516.00986 0 853400 -516.00986 -516.00986 -0.068983636 0.62699411 -0.93081656 0.096871536 -516.00986 0 853500 -516.00986 -516.00986 0.094903851 -0.60380007 -0.049723675 0.93823529 -516.00986 0 853600 -516.00986 -516.00986 -0.010028267 0.043574619 0.086690664 -0.16035009 -516.00986 0 853700 -516.00986 -516.00986 -1.8787709e-05 -4.1034308e-05 -0.00023217634 0.00021684752 -516.00986 0 853800 -516.00986 -516.00986 -3.4505023e-07 4.8643331e-06 -1.4131084e-05 8.2316e-06 -516.00986 0 853830 -516.00986 -516.00986 7.9487106e-08 -2.7275842e-07 -5.2718096e-07 1.0384007e-06 -516.00986 0 Loop time of 1.04008 on 1 procs for 600 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.009701114 -516.009862475 -516.009862475 Force two-norm initial, final = 0.639001 9.47424e-10 Force max component initial, final = 0.463536 8.19842e-10 Final line search alpha, max atom move = 1 8.19842e-10 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92778 | 0.92778 | 0.92778 | 0.0 | 89.20 Neigh | 0.010221 | 0.010221 | 0.010221 | 0.0 | 0.98 Comm | 0.023964 | 0.023964 | 0.023964 | 0.0 | 2.30 Output | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.07 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.07 Other | | 0.0767 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27907 ave 27907 max 27907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27907 Ave neighs/atom = 240.578 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 : 853830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853830 -515.96218 -515.96218 51.696955 -596.57976 538.4365 213.23412 -515.96218 0 853900 -515.96247 -515.96247 -5.465442 -8.2649586 -3.0757102 -5.0556572 -515.96247 0 854000 -515.96247 -515.96247 -0.32500251 -0.26230009 -0.64966779 -0.063039635 -515.96247 0 854100 -515.96247 -515.96247 0.0017684716 0.0043824246 0.0014679766 -0.00054498634 -515.96247 0 854200 -515.96247 -515.96247 -5.3924739e-06 -1.21415e-05 4.2466036e-06 -8.2825259e-06 -515.96247 0 854300 -515.96247 -515.96247 -3.3952436e-08 -4.2023745e-08 -2.1481531e-08 -3.8352033e-08 -515.96247 0 854307 -515.96247 -515.96247 3.0198489e-08 1.0983231e-08 3.2883993e-08 4.6728244e-08 -515.96247 0 Loop time of 0.839297 on 1 procs for 477 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.962178235 -515.96246674 -515.96246674 Force two-norm initial, final = 0.659427 4.70758e-11 Force max component initial, final = 0.471029 3.68927e-11 Final line search alpha, max atom move = 1 3.68927e-11 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73932 | 0.73932 | 0.73932 | 0.0 | 88.09 Neigh | 0.01777 | 0.01777 | 0.01777 | 0.0 | 2.12 Comm | 0.020189 | 0.020189 | 0.020189 | 0.0 | 2.41 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00052857 | 0.00052857 | 0.00052857 | 0.0 | 0.06 Other | | 0.06135 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27899 ave 27899 max 27899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27899 Ave neighs/atom = 240.509 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 : 854307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854307 -515.89757 -515.89757 86.99414 -549.5578 503.21191 307.3283 -515.89757 0 854400 -515.898 -515.898 -6.2060161 -12.918222 -0.59870066 -5.1011257 -515.898 0 854500 -515.898 -515.898 0.34730671 1.8089354 -0.11360002 -0.65341523 -515.898 0 854600 -515.898 -515.898 0.0006129649 0.00032894366 -0.0089268957 0.010436847 -515.898 0 854679 -515.898 -515.898 -1.2219425e-05 -8.5899591e-06 -9.0281188e-06 -1.9040198e-05 -515.898 0 Loop time of 0.676645 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 = -515.897569376 -515.897997838 -515.897997838 Force two-norm initial, final = 0.642233 5.58551e-08 Force max component initial, final = 0.433916 1.50329e-08 Final line search alpha, max atom move = 1 1.50329e-08 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58294 | 0.58294 | 0.58294 | 0.0 | 86.15 Neigh | 0.027943 | 0.027943 | 0.027943 | 0.0 | 4.13 Comm | 0.016609 | 0.016609 | 0.016609 | 0.0 | 2.45 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.07 Other | | 0.04862 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27891 ave 27891 max 27891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27891 Ave neighs/atom = 240.44 Neighbor list builds = 38 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 854679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854679 -515.82559 -515.82559 123.99357 -450.34693 445.77258 376.55504 -515.82559 0 854700 -515.82608 -515.82608 24.137056 35.938135 11.385527 25.087506 -515.82608 0 854800 -515.82612 -515.82612 3.6654533 3.2384921 3.5431821 4.2146858 -515.82612 0 854900 -515.82612 -515.82612 -0.049415531 0.085142697 -0.027862397 -0.20552689 -515.82612 0 854997 -515.82612 -515.82612 -0.084712112 -0.096238617 -0.071126102 -0.086771617 -515.82612 0 Loop time of 0.547219 on 1 procs for 318 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.82559176 -515.826121544 -515.826121544 Force two-norm initial, final = 0.590419 0.000138823 Force max component initial, final = 0.355601 7.60142e-05 Final line search alpha, max atom move = 1 7.60142e-05 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47199 | 0.47199 | 0.47199 | 0.0 | 86.25 Neigh | 0.022461 | 0.022461 | 0.022461 | 0.0 | 4.10 Comm | 0.013498 | 0.013498 | 0.013498 | 0.0 | 2.47 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.06 Other | | 0.03888 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27931 ave 27931 max 27931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27931 Ave neighs/atom = 240.784 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 : 854997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854997 -515.75515 -515.75515 157.24462 -315.03886 370.10869 416.66402 -515.75515 0 855000 -515.75524 -515.75524 85.367057 -8.3697429 -18.523724 282.99464 -515.75524 0 855100 -515.75571 -515.75571 -0.66268296 -1.5592021 -0.4498385 0.020991714 -515.75571 0 855200 -515.75571 -515.75571 -0.96573092 -0.85363388 -1.0533487 -0.99021021 -515.75571 0 855300 -515.75571 -515.75571 -0.00039937403 -0.0060252612 -0.00085056361 0.0056777027 -515.75571 0 855400 -515.75571 -515.75571 0.00012712299 0.00053400762 -0.00025894569 0.00010630705 -515.75571 0 855500 -515.75571 -515.75571 2.4947042e-07 2.8049358e-07 1.9131106e-07 2.7660662e-07 -515.75571 0 855571 -515.75571 -515.75571 -3.9672739e-09 -9.1477376e-09 4.9014076e-10 -3.2442249e-09 -515.75571 0 Loop time of 0.984832 on 1 procs for 574 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.755148194 -515.755707532 -515.755707532 Force two-norm initial, final = 0.51558 9.9073e-12 Force max component initial, final = 0.32903 7.22562e-12 Final line search alpha, max atom move = 1 7.22562e-12 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85916 | 0.85916 | 0.85916 | 0.0 | 87.24 Neigh | 0.030591 | 0.030591 | 0.030591 | 0.0 | 3.11 Comm | 0.023938 | 0.023938 | 0.023938 | 0.0 | 2.43 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.06 Other | | 0.07038 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27951 ave 27951 max 27951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27951 Ave neighs/atom = 240.957 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 : 855571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855571 -515.69353 -515.69353 174.43644 -176.47484 280.57371 419.21047 -515.69353 0 855600 -515.69397 -515.69397 -1.1921586 -2.4577634 16.856692 -17.975405 -515.69397 0 855700 -515.69403 -515.69403 -1.9070367 -4.086994 -2.3181664 0.68405031 -515.69403 0 855800 -515.69403 -515.69403 -0.63659299 -0.43829199 -0.57461935 -0.89686763 -515.69403 0 855900 -515.69403 -515.69403 0.00235431 0.0042226749 -0.0042034103 0.0070436653 -515.69403 0 856000 -515.69403 -515.69403 -3.1567064e-08 2.160094e-06 -3.0962974e-06 8.4150219e-07 -515.69403 0 856041 -515.69403 -515.69403 -1.7029725e-06 -2.232159e-06 -1.5005243e-06 -1.3762342e-06 -515.69403 0 Loop time of 0.843688 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 = -515.693529938 -515.694026565 -515.694026565 Force two-norm initial, final = 0.432006 2.39318e-09 Force max component initial, final = 0.331075 1.76323e-09 Final line search alpha, max atom move = 1 1.76323e-09 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73378 | 0.73378 | 0.73378 | 0.0 | 86.97 Neigh | 0.027364 | 0.027364 | 0.027364 | 0.0 | 3.24 Comm | 0.020622 | 0.020622 | 0.020622 | 0.0 | 2.44 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.07 Other | | 0.06124 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27943 ave 27943 max 27943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27943 Ave neighs/atom = 240.888 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 : 856041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856041 -515.64611 -515.64611 160.82856 -77.952057 180.03428 380.40346 -515.64611 0 856100 -515.64645 -515.64645 3.0712811 5.7917404 1.0389344 2.3831685 -515.64645 0 856200 -515.64646 -515.64646 -0.22810513 -0.17163087 -0.27471894 -0.23796559 -515.64646 0 856300 -515.64646 -515.64646 -0.0085692144 -0.021882837 -0.0067661227 0.0029413169 -515.64646 0 856400 -515.64646 -515.64646 -0.00012324579 -0.0050448043 -0.011503491 0.016178558 -515.64646 0 856500 -515.64646 -515.64646 -0.00021083831 -0.00019411825 -0.00018458305 -0.00025381362 -515.64646 0 856600 -515.64646 -515.64646 -1.9957105e-07 -1.6859393e-07 -1.7381376e-07 -2.5630545e-07 -515.64646 0 856633 -515.64646 -515.64646 -2.0577501e-08 -2.8519417e-08 -3.9110262e-08 5.8971761e-09 -515.64646 0 Loop time of 1.04531 on 1 procs for 592 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.64611316 -515.64646485 -515.64646485 Force two-norm initial, final = 0.345695 4.20327e-11 Force max component initial, final = 0.300462 3.08942e-11 Final line search alpha, max atom move = 1 3.08942e-11 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91622 | 0.91622 | 0.91622 | 0.0 | 87.65 Neigh | 0.026106 | 0.026106 | 0.026106 | 0.0 | 2.50 Comm | 0.025257 | 0.025257 | 0.025257 | 0.0 | 2.42 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.07 Other | | 0.07688 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27923 ave 27923 max 27923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27923 Ave neighs/atom = 240.716 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 : 856633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856633 -515.61638 -515.61638 117.23866 -27.377138 72.879697 306.21343 -515.61638 0 856700 -515.61656 -515.61656 6.3728586 9.84285 3.6402557 5.6354702 -515.61656 0 856800 -515.61657 -515.61657 1.1266573 0.47252383 1.4793808 1.4280674 -515.61657 0 856900 -515.61657 -515.61657 -0.00060772819 -0.0082050317 0.0041986432 0.002183204 -515.61657 0 856996 -515.61657 -515.61657 3.6879192e-05 3.4817688e-05 3.5385524e-05 4.0434365e-05 -515.61657 0 Loop time of 0.628275 on 1 procs for 363 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.616384309 -515.616565264 -515.616565264 Force two-norm initial, final = 0.253537 7.42607e-08 Force max component initial, final = 0.24189 3.19398e-08 Final line search alpha, max atom move = 1 3.19398e-08 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54446 | 0.54446 | 0.54446 | 0.0 | 86.66 Neigh | 0.023384 | 0.023384 | 0.023384 | 0.0 | 3.72 Comm | 0.015285 | 0.015285 | 0.015285 | 0.0 | 2.43 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.07 Other | | 0.04466 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27913 ave 27913 max 27913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27913 Ave neighs/atom = 240.629 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 : 856996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856996 -515.60589 -515.60589 55.853039 -3.9039127 -35.563807 207.02684 -515.60589 0 857000 -515.6059 -515.6059 -59.120388 -112.57661 -77.362574 12.578015 -515.6059 0 857100 -515.60595 -515.60595 -0.68888334 -1.2732916 -0.96959409 0.17623572 -515.60595 0 857200 -515.60595 -515.60595 -1.0890574 0.026638585 -1.8161256 -1.4776852 -515.60595 0 857300 -515.60595 -515.60595 -0.54148747 -0.23856888 -0.81474669 -0.57114684 -515.60595 0 857400 -515.60595 -515.60595 -0.30237004 -0.12359658 -0.6049891 -0.17852445 -515.60595 0 857500 -515.60595 -515.60595 -0.010968063 -0.021627776 0.0036993022 -0.014975715 -515.60595 0 857577 -515.60595 -515.60595 0.00085285618 0.0010402893 0.00070928827 0.00080899101 -515.60595 0 Loop time of 0.996175 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 = -515.605893374 -515.605954037 -515.605954037 Force two-norm initial, final = 0.167196 1.18811e-06 Force max component initial, final = 0.163552 8.21866e-07 Final line search alpha, max atom move = 1 8.21866e-07 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8872 | 0.8872 | 0.8872 | 0.0 | 89.06 Neigh | 0.011356 | 0.011356 | 0.011356 | 0.0 | 1.14 Comm | 0.023451 | 0.023451 | 0.023451 | 0.0 | 2.35 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.07 Other | | 0.07332 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27923 ave 27923 max 27923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27923 Ave neighs/atom = 240.716 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 : 857577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857577 -515.61435 -515.61435 -9.9939925 17.817066 -141.08488 93.285836 -515.61435 0 857600 -515.61439 -515.61439 -1.6688212 -1.2014407 -0.78027948 -3.0247434 -515.61439 0 857700 -515.61439 -515.61439 -0.49468452 -0.77734837 -0.2862998 -0.4204054 -515.61439 0 857800 -515.61439 -515.61439 -0.25486524 -0.39978826 -0.20308395 -0.16172349 -515.61439 0 857900 -515.61439 -515.61439 -0.077755137 -0.16153248 0.0080343929 -0.079767325 -515.61439 0 857963 -515.61439 -515.61439 0.0010915244 -0.00054534056 0.0044819124 -0.00066199864 -515.61439 0 Loop time of 0.653927 on 1 procs for 386 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.614349138 -515.614388203 -515.614388203 Force two-norm initial, final = 0.138455 1.8035e-05 Force max component initial, final = 0.111462 3.92975e-06 Final line search alpha, max atom move = 1 3.92975e-06 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58499 | 0.58499 | 0.58499 | 0.0 | 89.46 Neigh | 0.0047019 | 0.0047019 | 0.0047019 | 0.0 | 0.72 Comm | 0.015236 | 0.015236 | 0.015236 | 0.0 | 2.33 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.01 Modify | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.06 Other | | 0.04852 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27923 ave 27923 max 27923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27923 Ave neighs/atom = 240.716 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 : 857963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857963 -515.63986 -515.63986 -63.898232 67.905549 -239.79967 -19.800581 -515.63986 0 858000 -515.63997 -515.63997 0.10389612 -0.25895392 -0.35256185 0.92320413 -515.63997 0 858100 -515.63998 -515.63998 -0.57549516 0.61171819 -0.63303222 -1.7051715 -515.63998 0 858200 -515.63998 -515.63998 -0.043653201 -0.11294381 -0.046517987 0.028502193 -515.63998 0 858300 -515.63998 -515.63998 0.067449117 0.046467021 -0.065436824 0.22131716 -515.63998 0 858400 -515.63998 -515.63998 0.002078317 0.0011961564 0.0035561201 0.0014826744 -515.63998 0 858500 -515.63998 -515.63998 8.9245439e-05 0.00010923807 0.00014241923 1.6079016e-05 -515.63998 0 858600 -515.63998 -515.63998 3.2012278e-08 2.4675933e-09 2.3847592e-07 -1.4490668e-07 -515.63998 0 858676 -515.63998 -515.63998 4.7702465e-08 7.5678534e-08 3.8293199e-08 2.9135662e-08 -515.63998 0 Loop time of 1.22147 on 1 procs for 713 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.639861762 -515.639975286 -515.639975286 Force two-norm initial, final = 0.206257 7.21244e-11 Force max component initial, final = 0.18945 5.97835e-11 Final line search alpha, max atom move = 1 5.97835e-11 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0973 | 1.0973 | 1.0973 | 0.0 | 89.83 Neigh | 0.0026491 | 0.0026491 | 0.0026491 | 0.0 | 0.22 Comm | 0.028472 | 0.028472 | 0.028472 | 0.0 | 2.33 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 0.07 Other | | 0.09205 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27963 ave 27963 max 27963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27963 Ave neighs/atom = 241.06 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 : 858676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858676 -515.67916 -515.67916 -92.510466 165.47903 -328.41589 -114.59453 -515.67916 0 858700 -515.67938 -515.67938 -3.5967782 -17.346235 -6.3216102 12.877511 -515.67938 0 858800 -515.67939 -515.67939 1.5131392 5.4429412 0.6977778 -1.6013014 -515.67939 0 858900 -515.67939 -515.67939 -0.98356414 -0.83034151 -2.8478328 0.72748186 -515.67939 0 859000 -515.67939 -515.67939 -1.0569885 -0.7131936 -1.3429409 -1.1148308 -515.67939 0 859100 -515.67939 -515.67939 0.0036065466 0.02298902 -0.011779122 -0.00039025862 -515.67939 0 859200 -515.67939 -515.67939 0.00036944841 0.00068616731 0.0040318753 -0.0036096974 -515.67939 0 859279 -515.67939 -515.67939 -4.8205946e-07 3.8388783e-07 -3.2028928e-07 -1.5097769e-06 -515.67939 0 Loop time of 0.995645 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 = -515.67915706 -515.679388882 -515.679388882 Force two-norm initial, final = 0.314244 7.49255e-09 Force max component initial, final = 0.259448 1.50559e-09 Final line search alpha, max atom move = 1 1.50559e-09 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88402 | 0.88402 | 0.88402 | 0.0 | 88.79 Neigh | 0.015094 | 0.015094 | 0.015094 | 0.0 | 1.52 Comm | 0.023484 | 0.023484 | 0.023484 | 0.0 | 2.36 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.06 Other | | 0.07225 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27988 ave 27988 max 27988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27988 Ave neighs/atom = 241.276 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 : 859279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859279 -515.72742 -515.72742 -99.261964 287.59394 -405.4511 -179.92873 -515.72742 0 859300 -515.72773 -515.72773 -47.593151 -45.472893 -26.968994 -70.337567 -515.72773 0 859400 -515.72775 -515.72775 0.92494396 0.80591014 1.0885617 0.88036005 -515.72775 0 859500 -515.72775 -515.72775 0.68526175 0.2527351 1.1341812 0.66886896 -515.72775 0 859600 -515.72775 -515.72775 -0.0094455208 -0.012660823 -0.0075251897 -0.0081505499 -515.72775 0 859700 -515.72775 -515.72775 0.00030544424 0.00049253081 0.00012098337 0.00030281856 -515.72775 0 859800 -515.72775 -515.72775 -2.7455065e-08 -2.7525786e-08 -3.8727194e-08 -1.6112214e-08 -515.72775 0 859818 -515.72775 -515.72775 -1.1182686e-08 -1.2413134e-08 -1.3697945e-08 -7.4369796e-09 -515.72775 0 Loop time of 0.902619 on 1 procs for 539 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.727421905 -515.727752908 -515.727752908 Force two-norm initial, final = 0.426655 2.3089e-11 Force max component initial, final = 0.320283 1.08214e-11 Final line search alpha, max atom move = 1 1.08214e-11 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79781 | 0.79781 | 0.79781 | 0.0 | 88.39 Neigh | 0.017585 | 0.017585 | 0.017585 | 0.0 | 1.95 Comm | 0.021358 | 0.021358 | 0.021358 | 0.0 | 2.37 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.08 Other | | 0.06498 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28005 ave 28005 max 28005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28005 Ave neighs/atom = 241.422 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 : 859818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859818 -515.77802 -515.77802 -91.20398 402.85391 -468.39274 -208.07311 -515.77802 0 859900 -515.77838 -515.77838 5.953815 3.2300332 7.4174859 7.2139258 -515.77838 0 860000 -515.77838 -515.77838 -0.64717723 -0.80498622 -0.54248728 -0.59405818 -515.77838 0 860100 -515.77838 -515.77838 -0.039638936 -0.1492735 0.058669805 -0.028313112 -515.77838 0 860101 -515.77838 -515.77838 0.017361462 0.03921099 0.0090429793 0.0038304158 -515.77838 0 Loop time of 0.48184 on 1 procs for 283 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 = -515.778018348 -515.778381685 -515.778381685 Force two-norm initial, final = 0.521929 6.67748e-05 Force max component initial, final = 0.369975 3.09633e-05 Final line search alpha, max atom move = 1 3.09633e-05 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41621 | 0.41621 | 0.41621 | 0.0 | 86.38 Neigh | 0.019638 | 0.019638 | 0.019638 | 0.0 | 4.08 Comm | 0.011798 | 0.011798 | 0.011798 | 0.0 | 2.45 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.06 Other | | 0.03381 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28037 ave 28037 max 28037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28037 Ave neighs/atom = 241.698 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 : 860101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860101 -515.82271 -515.82271 -70.037313 495.12812 -513.22103 -192.01903 -515.82271 0 860200 -515.82302 -515.82302 -2.0080762 -1.3752987 -2.8704721 -1.7784578 -515.82302 0 860300 -515.82302 -515.82302 -2.1768648 -2.291655 -2.1977967 -2.0411428 -515.82302 0 860400 -515.82302 -515.82302 -1.2754478 -0.41506929 -1.6379005 -1.7733738 -515.82302 0 860500 -515.82302 -515.82302 0.25245934 0.12986061 0.21364057 0.41387683 -515.82302 0 860600 -515.82302 -515.82302 -0.12722504 -0.10091363 -0.13748779 -0.14327369 -515.82302 0 860700 -515.82302 -515.82302 0.0028524715 0.0053731277 0.0015612221 0.0016230646 -515.82302 0 860796 -515.82302 -515.82302 -0.00063078984 -0.00023550131 -0.00089747054 -0.00075939767 -515.82302 0 Loop time of 1.18011 on 1 procs for 695 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.822713002 -515.82302359 -515.82302359 Force two-norm initial, final = 0.587596 1.04391e-06 Force max component initial, final = 0.405353 7.08966e-07 Final line search alpha, max atom move = 1 7.08966e-07 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0508 | 1.0508 | 1.0508 | 0.0 | 89.04 Neigh | 0.012723 | 0.012723 | 0.012723 | 0.0 | 1.08 Comm | 0.027817 | 0.027817 | 0.027817 | 0.0 | 2.36 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.01 Modify | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 0.07 Other | | 0.08783 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28029 ave 28029 max 28029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28029 Ave neighs/atom = 241.629 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 860796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860796 -515.85235 -515.85235 -38.475683 550.22838 -536.04591 -129.60952 -515.85235 0 860800 -515.8525 -515.8525 176.30908 94.565562 185.16673 249.19496 -515.8525 0 860900 -515.85255 -515.85255 0.004074741 0.0139366 -0.0028520431 0.0011396666 -515.85255 0 861000 -515.85255 -515.85255 -0.01029296 -0.004948281 -0.0054719297 -0.020458669 -515.85255 0 861100 -515.85255 -515.85255 -0.0038019157 -0.0043451285 -0.0029145014 -0.0041461172 -515.85255 0 861185 -515.85255 -515.85255 4.0084515e-08 6.5840084e-06 6.7089152e-06 -1.317267e-05 -515.85255 0 Loop time of 0.674201 on 1 procs for 389 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.852346242 -515.85255099 -515.85255099 Force two-norm initial, final = 0.616887 3.04373e-08 Force max component initial, final = 0.434557 1.04037e-08 Final line search alpha, max atom move = 1 1.04037e-08 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59296 | 0.59296 | 0.59296 | 0.0 | 87.95 Neigh | 0.014562 | 0.014562 | 0.014562 | 0.0 | 2.16 Comm | 0.016283 | 0.016283 | 0.016283 | 0.0 | 2.42 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.07 Other | | 0.04983 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28033 ave 28033 max 28033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28033 Ave neighs/atom = 241.664 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 : 861185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861185 -515.85778 -515.85778 -0.076377694 557.60918 -533.96766 -23.870655 -515.85778 0 861200 -515.85791 -515.85791 10.117575 18.545845 3.1584425 8.6484375 -515.85791 0 861300 -515.85791 -515.85791 -0.028616906 1.7948423 -0.57020872 -1.3104843 -515.85791 0 861400 -515.85791 -515.85791 -0.023637072 0.93202372 0.52401363 -1.5269486 -515.85791 0 861500 -515.85791 -515.85791 0.41337961 0.075153146 0.93726055 0.22772512 -515.85791 0 861600 -515.85791 -515.85791 0.0083057086 -0.0014692627 -0.039271968 0.065658357 -515.85791 0 861700 -515.85791 -515.85791 0.00043385785 -0.004385871 0.0038390973 0.0018483472 -515.85791 0 861800 -515.85791 -515.85791 6.8941346e-06 8.1548682e-06 -1.8579199e-07 1.2713328e-05 -515.85791 0 861883 -515.85791 -515.85791 -8.0324235e-07 1.9743192e-06 -1.1171393e-06 -3.266907e-06 -515.85791 0 Loop time of 1.209 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 = -515.857783457 -515.857908054 -515.857908054 Force two-norm initial, final = 0.610146 3.85655e-09 Force max component initial, final = 0.440371 2.58006e-09 Final line search alpha, max atom move = 1 2.58006e-09 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0844 | 1.0844 | 1.0844 | 0.0 | 89.70 Neigh | 0.003449 | 0.003449 | 0.003449 | 0.0 | 0.29 Comm | 0.028211 | 0.028211 | 0.028211 | 0.0 | 2.33 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.07 Other | | 0.09194 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28043 ave 28043 max 28043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28043 Ave neighs/atom = 241.75 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 : 861883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861883 -515.83102 -515.83102 41.673041 513.00083 -505.78722 117.80551 -515.83102 0 861900 -515.83119 -515.83119 -2.0868038 -10.784387 9.0079759 -4.4840005 -515.83119 0 862000 -515.8312 -515.8312 1.6468848 -2.0737254 5.7613165 1.2530634 -515.8312 0 862100 -515.8312 -515.8312 1.5774363 2.8383807 0.62278777 1.2711404 -515.8312 0 862200 -515.8312 -515.8312 -0.15884437 -0.33036089 0.16213892 -0.30831114 -515.8312 0 862300 -515.8312 -515.8312 -0.0033724368 -0.14358676 0.057541142 0.075928312 -515.8312 0 862400 -515.8312 -515.8312 2.1354369e-05 0.00071257074 -0.00026056666 -0.00038794097 -515.8312 0 862459 -515.8312 -515.8312 -0.00012855045 -0.00010669922 -0.00014762695 -0.00013132518 -515.8312 0 Loop time of 0.98844 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 = -515.831017423 -515.831199895 -515.831199895 Force two-norm initial, final = 0.578207 1.77624e-07 Force max component initial, final = 0.40514 1.16621e-07 Final line search alpha, max atom move = 1 1.16621e-07 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87046 | 0.87046 | 0.87046 | 0.0 | 88.06 Neigh | 0.019976 | 0.019976 | 0.019976 | 0.0 | 2.02 Comm | 0.023995 | 0.023995 | 0.023995 | 0.0 | 2.43 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.07 Other | | 0.07318 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28030 ave 28030 max 28030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28030 Ave neighs/atom = 241.638 Neighbor list builds = 30 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 862459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862459 -515.76627 -515.76627 84.335556 420.46532 -452.5096 285.05095 -515.76627 0 862500 -515.76675 -515.76675 7.048523 -4.0801366 12.994593 12.231112 -515.76675 0 862600 -515.76677 -515.76677 0.17363054 3.051683 -0.75292517 -1.7778662 -515.76677 0 862700 -515.76677 -515.76677 -0.051855091 -0.08133916 0.06680766 -0.14103377 -515.76677 0 862800 -515.76677 -515.76677 0.00032482164 0.038468047 0.058221432 -0.095715014 -515.76677 0 862900 -515.76677 -515.76677 -0.00038401148 -0.00049410432 -0.0003408352 -0.00031709491 -515.76677 0 863000 -515.76677 -515.76677 3.6585788e-08 -4.5912239e-07 4.1413264e-07 1.5474711e-07 -515.76677 0 863077 -515.76677 -515.76677 1.6350116e-09 -1.4795072e-09 3.1498747e-10 6.0695545e-09 -515.76677 0 Loop time of 1.05594 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 = -515.766273359 -515.766769408 -515.766769408 Force two-norm initial, final = 0.546229 1.71855e-11 Force max component initial, final = 0.357379 4.79335e-12 Final line search alpha, max atom move = 1 4.79335e-12 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92578 | 0.92578 | 0.92578 | 0.0 | 87.67 Neigh | 0.025658 | 0.025658 | 0.025658 | 0.0 | 2.43 Comm | 0.026206 | 0.026206 | 0.026206 | 0.0 | 2.48 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.07 Other | | 0.0774 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28026 ave 28026 max 28026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28026 Ave neighs/atom = 241.603 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 : 863077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863077 -515.66094 -515.66094 127.03127 292.37216 -377.52113 466.24278 -515.66094 0 863100 -515.662 -515.662 34.437043 122.68783 7.2776625 -26.654367 -515.662 0 863200 -515.66209 -515.66209 -2.7491484 -3.6949785 -5.6723642 1.1198975 -515.66209 0 863300 -515.6621 -515.6621 -1.1856713 0.092921116 -1.9832257 -1.6667095 -515.6621 0 863400 -515.6621 -515.6621 -0.51234042 0.088732121 -0.87879067 -0.74696272 -515.6621 0 863500 -515.6621 -515.6621 0.042674528 0.05823972 0.029055121 0.040728742 -515.6621 0 863600 -515.6621 -515.6621 0.0029041268 0.0027406983 0.0037115733 0.0022601089 -515.6621 0 863700 -515.6621 -515.6621 0.00051822201 0.00045701077 0.00063262151 0.00046503375 -515.6621 0 863800 -515.6621 -515.6621 5.0024288e-07 -1.5147631e-07 -2.5338569e-07 1.9055906e-06 -515.6621 0 863900 -515.6621 -515.6621 -2.6470603e-08 -6.6818327e-08 -6.2665472e-08 5.0071989e-08 -515.6621 0 863921 -515.6621 -515.6621 -7.7171927e-09 -9.2774394e-09 5.4867831e-10 -1.4422817e-08 -515.6621 0 Loop time of 1.39306 on 1 procs for 844 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.660936035 -515.662095453 -515.662095453 Force two-norm initial, final = 0.550056 1.69979e-11 Force max component initial, final = 0.368253 1.13907e-11 Final line search alpha, max atom move = 1 1.13907e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2282 | 1.2282 | 1.2282 | 0.0 | 88.16 Neigh | 0.028829 | 0.028829 | 0.028829 | 0.0 | 2.07 Comm | 0.033368 | 0.033368 | 0.033368 | 0.0 | 2.40 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.02 Modify | 0.0010054 | 0.0010054 | 0.0010054 | 0.0 | 0.07 Other | | 0.1015 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28015 ave 28015 max 28015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28015 Ave neighs/atom = 241.509 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 : 863921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863921 -515.51615 -515.51615 170.6544 147.84214 -286.36797 650.48904 -515.51615 0 864000 -515.51836 -515.51836 7.3245427 2.454109 14.38465 5.1348693 -515.51836 0 864100 -515.51837 -515.51837 -2.553374 -6.2990638 0.63292959 -1.9939877 -515.51837 0 864200 -515.51837 -515.51837 -0.23078986 -0.29837331 -0.25732688 -0.1366694 -515.51837 0 864300 -515.51837 -515.51837 -7.7215211e-05 -0.00057778101 -0.00013061071 0.00047674609 -515.51837 0 864400 -515.51837 -515.51837 -8.542136e-05 -8.0333866e-05 -9.9070788e-05 -7.6859425e-05 -515.51837 0 864468 -515.51837 -515.51837 3.4330672e-08 4.2733002e-08 3.3570583e-08 2.6688432e-08 -515.51837 0 Loop time of 0.960029 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 = -515.516150202 -515.518369498 -515.518369498 Force two-norm initial, final = 0.613059 9.16771e-11 Force max component initial, final = 0.51384 3.37624e-11 Final line search alpha, max atom move = 1 3.37624e-11 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82291 | 0.82291 | 0.82291 | 0.0 | 85.72 Neigh | 0.042394 | 0.042394 | 0.042394 | 0.0 | 4.42 Comm | 0.023985 | 0.023985 | 0.023985 | 0.0 | 2.50 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.07 Other | | 0.06994 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28004 ave 28004 max 28004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28004 Ave neighs/atom = 241.414 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 : 864468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864468 -515.337 -515.337 217.98263 10.228631 -186.13197 829.85124 -515.337 0 864500 -515.34041 -515.34041 49.554791 96.196105 0.69427171 51.773998 -515.34041 0 864600 -515.34067 -515.34067 2.100218 0.99056007 8.4913135 -3.1812197 -515.34067 0 864700 -515.34067 -515.34067 0.53372243 -2.2667431 2.4035829 1.4643275 -515.34067 0 864800 -515.34067 -515.34067 2.4124852 3.0832267 -0.26712867 4.4213577 -515.34067 0 864900 -515.34067 -515.34067 -0.0061685506 0.043757319 -0.027801112 -0.034461859 -515.34067 0 865000 -515.34067 -515.34067 -0.0061214035 -0.0090536707 -0.0037896327 -0.005520907 -515.34067 0 865100 -515.34067 -515.34067 7.8120016e-06 3.6679546e-05 -6.5226777e-05 5.1983236e-05 -515.34067 0 865148 -515.34067 -515.34067 5.3071016e-06 2.9403429e-06 9.6993536e-06 3.2816083e-06 -515.34067 0 Loop time of 1.16013 on 1 procs for 680 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.337001327 -515.340668311 -515.340668311 Force two-norm initial, final = 0.725508 8.69882e-09 Force max component initial, final = 0.655643 7.66524e-09 Final line search alpha, max atom move = 1 7.66524e-09 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0158 | 1.0158 | 1.0158 | 0.0 | 87.56 Neigh | 0.029914 | 0.029914 | 0.029914 | 0.0 | 2.58 Comm | 0.028136 | 0.028136 | 0.028136 | 0.0 | 2.43 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.07 Other | | 0.08528 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27992 ave 27992 max 27992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27992 Ave neighs/atom = 241.31 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 865148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865148 -515.13228 -515.13228 273.99542 -95.424905 -84.573118 1001.9843 -515.13228 0 865200 -515.13758 -515.13758 15.861162 36.67577 -6.1447643 17.052479 -515.13758 0 865300 -515.13774 -515.13774 4.999624 5.5115314 0.99644611 8.4908946 -515.13774 0 865400 -515.13774 -515.13774 0.0091291421 -0.033190809 -0.0035930817 0.064171318 -515.13774 0 865500 -515.13774 -515.13774 0.078054098 0.085337558 0.17067135 -0.021846615 -515.13774 0 865600 -515.13774 -515.13774 -1.2736994e-05 -3.3043335e-06 -1.0343649e-05 -2.4563e-05 -515.13774 0 865700 -515.13774 -515.13774 -2.7108362e-08 -2.4852165e-08 -2.8872287e-08 -2.7600633e-08 -515.13774 0 865764 -515.13774 -515.13774 -3.0464326e-09 -1.0966298e-08 -5.637145e-09 7.4641455e-09 -515.13774 0 Loop time of 1.02442 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 = -515.132282155 -515.137741095 -515.137741095 Force two-norm initial, final = 0.861391 1.35199e-11 Force max component initial, final = 0.791841 8.67082e-12 Final line search alpha, max atom move = 1 8.67082e-12 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88826 | 0.88826 | 0.88826 | 0.0 | 86.71 Neigh | 0.037975 | 0.037975 | 0.037975 | 0.0 | 3.71 Comm | 0.025011 | 0.025011 | 0.025011 | 0.0 | 2.44 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 0.07 Other | | 0.07236 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27988 ave 27988 max 27988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27988 Ave neighs/atom = 241.276 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 : 865764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865764 -514.91395 -514.91395 341.96115 -148.17495 8.9492887 1165.1091 -514.91395 0 865800 -514.92093 -514.92093 -27.220835 -65.747769 -14.166018 -1.7487177 -514.92093 0 865900 -514.92146 -514.92146 0.27962374 1.6677055 0.37888175 -1.2077161 -514.92146 0 866000 -514.92146 -514.92146 0.042345558 0.27279864 -0.29012046 0.14435849 -514.92146 0 866100 -514.92146 -514.92146 0.11633764 0.2851577 0.15865862 -0.094803401 -514.92146 0 866200 -514.92146 -514.92146 0.09897026 0.1158708 0.014629686 0.1664103 -514.92146 0 866300 -514.92146 -514.92146 -0.048128771 -0.050469924 -0.12448954 0.030573156 -514.92146 0 866306 -514.92146 -514.92146 0.0014662063 0.011212361 -0.023228006 0.016414264 -514.92146 0 Loop time of 0.981873 on 1 procs for 542 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.913954318 -514.921461382 -514.921461382 Force two-norm initial, final = 0.997296 2.68869e-05 Force max component initial, final = 0.921075 1.83692e-05 Final line search alpha, max atom move = 1 1.83692e-05 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83513 | 0.83513 | 0.83513 | 0.0 | 85.05 Neigh | 0.049762 | 0.049762 | 0.049762 | 0.0 | 5.07 Comm | 0.024999 | 0.024999 | 0.024999 | 0.0 | 2.55 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.07 Other | | 0.07108 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27980 ave 27980 max 27980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27980 Ave neighs/atom = 241.207 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 : 866306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866306 -514.6961 -514.6961 414.05229 -141.69607 85.037694 1298.8152 -514.6961 0 866400 -514.70557 -514.70557 6.0327724 18.447345 -0.41174623 0.062718047 -514.70557 0 866500 -514.70562 -514.70562 3.8685529 2.4239352 4.4897881 4.6919353 -514.70562 0 866600 -514.70562 -514.70562 -0.46777857 -1.7248275 -0.83102879 1.1525206 -514.70562 0 866700 -514.70562 -514.70562 0.0205201 -0.32747705 0.028028058 0.36100929 -514.70562 0 866800 -514.70562 -514.70562 -0.0041097414 -0.004281107 -0.0053065125 -0.0027416046 -514.70562 0 866900 -514.70562 -514.70562 4.9183985e-05 7.9814963e-05 5.056182e-05 1.7175173e-05 -514.70562 0 867000 -514.70562 -514.70562 1.4562899e-06 6.5733211e-07 -5.8054602e-06 9.5169978e-06 -514.70562 0 867100 -514.70562 -514.70562 9.4656347e-08 7.4139389e-08 7.798648e-08 1.3184317e-07 -514.70562 0 Loop time of 1.39013 on 1 procs for 794 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.696101409 -514.705624614 -514.705624614 Force two-norm initial, final = 1.10637 1.38623e-10 Force max component initial, final = 1.02726 1.04276e-10 Final line search alpha, max atom move = 1 1.04276e-10 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2026 | 1.2026 | 1.2026 | 0.0 | 86.51 Neigh | 0.050552 | 0.050552 | 0.050552 | 0.0 | 3.64 Comm | 0.034475 | 0.034475 | 0.034475 | 0.0 | 2.48 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00093102 | 0.00093102 | 0.00093102 | 0.0 | 0.07 Other | | 0.1014 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27920 ave 27920 max 27920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27920 Ave neighs/atom = 240.69 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 : 867100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867100 -514.73397 -514.73397 -72.612882 -24.472878 36.479844 -229.84561 -514.73397 0 867200 -514.73419 -514.73419 -3.6112042 1.0159767 -1.9491392 -9.9004503 -514.73419 0 867300 -514.73419 -514.73419 -0.73409941 1.4573895 -3.4012648 -0.25842291 -514.73419 0 867400 -514.73419 -514.73419 0.24905955 1.0327949 0.064678544 -0.35029485 -514.73419 0 867500 -514.73419 -514.73419 -0.05157872 -0.10204632 -0.055346362 0.0026565201 -514.73419 0 867600 -514.73419 -514.73419 -6.3099832e-06 -7.9911761e-06 -6.8206479e-05 5.7267706e-05 -514.73419 0 867692 -514.73419 -514.73419 3.3555167e-08 -9.9960013e-09 -6.3521625e-09 1.1701366e-07 -514.73419 0 Loop time of 1.00241 on 1 procs for 592 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.73397145 -514.734187938 -514.734187938 Force two-norm initial, final = 0.192107 1.19534e-10 Force max component initial, final = 0.181903 9.26071e-11 Final line search alpha, max atom move = 1 9.26071e-11 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88768 | 0.88768 | 0.88768 | 0.0 | 88.55 Neigh | 0.015341 | 0.015341 | 0.015341 | 0.0 | 1.53 Comm | 0.023871 | 0.023871 | 0.023871 | 0.0 | 2.38 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 0.07 Other | | 0.0747 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27932 ave 27932 max 27932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27932 Ave neighs/atom = 240.793 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 : 867692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867692 -514.52288 -514.52288 451.44669 -107.87106 125.95382 1336.2573 -514.52288 0 867700 -514.52972 -514.52972 953.09972 687.72556 889.71535 1281.8583 -514.52972 0 867800 -514.53323 -514.53323 4.4998979 8.0243837 8.9877623 -3.5124521 -514.53323 0 867900 -514.53323 -514.53323 2.2364303 5.3847593 3.1183175 -1.7937858 -514.53323 0 868000 -514.53323 -514.53323 1.8694565 2.2095769 1.4715653 1.9272272 -514.53323 0 868100 -514.53323 -514.53323 0.84694513 -0.77487549 -0.13901478 3.4547256 -514.53323 0 868200 -514.53323 -514.53323 0.32960645 0.68625805 0.11199375 0.19056755 -514.53323 0 868300 -514.53323 -514.53323 0.51739751 0.90210455 0.21227981 0.43780817 -514.53323 0 868400 -514.53323 -514.53323 0.30289105 0.64360383 -0.036149972 0.30121931 -514.53323 0 868500 -514.53323 -514.53323 0.0078562953 0.0097569407 0.0055983093 0.0082136359 -514.53323 0 868563 -514.53323 -514.53323 -0.00022820186 6.8464885e-05 -0.00033871526 -0.0004143552 -514.53323 0 Loop time of 1.51117 on 1 procs for 871 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.522880729 -514.53323467 -514.53323467 Force two-norm initial, final = 1.13372 4.62214e-07 Force max component initial, final = 1.05742 3.27901e-07 Final line search alpha, max atom move = 1 3.27901e-07 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.313 | 1.313 | 1.313 | 0.0 | 86.88 Neigh | 0.050116 | 0.050116 | 0.050116 | 0.0 | 3.32 Comm | 0.036978 | 0.036978 | 0.036978 | 0.0 | 2.45 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.02 Modify | 0.0010502 | 0.0010502 | 0.0010502 | 0.0 | 0.07 Other | | 0.1098 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27896 ave 27896 max 27896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27896 Ave neighs/atom = 240.483 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 : 868563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868563 -514.34501 -514.34501 492.26976 -15.931587 154.41855 1338.3223 -514.34501 0 868600 -514.35511 -514.35511 -23.701697 -14.038951 42.539874 -99.606013 -514.35511 0 868700 -514.35591 -514.35591 2.3023031 -21.629182 25.893863 2.6422285 -514.35591 0 868800 -514.35594 -514.35594 -4.8159419 -11.096146 -11.5844 8.2327207 -514.35594 0 868900 -514.35594 -514.35594 3.0055542 -3.277566 7.2933457 5.000883 -514.35594 0 869000 -514.35595 -514.35595 -0.68011729 -0.57812715 -0.93764414 -0.52458058 -514.35595 0 869100 -514.35595 -514.35595 -0.035004052 -0.051151221 -0.026723909 -0.027137026 -514.35595 0 869200 -514.35595 -514.35595 -0.00020589962 -0.00014130952 -0.00038917602 -8.7213317e-05 -514.35595 0 869276 -514.35595 -514.35595 -1.3130979e-08 2.7778879e-06 1.5518382e-06 -4.369119e-06 -514.35595 0 Loop time of 1.30421 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 = -514.345014745 -514.35594646 -514.35594646 Force two-norm initial, final = 1.131 8.14134e-09 Force max component initial, final = 1.05982 3.46022e-09 Final line search alpha, max atom move = 1 3.46022e-09 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0691 | 1.0691 | 1.0691 | 0.0 | 81.97 Neigh | 0.10923 | 0.10923 | 0.10923 | 0.0 | 8.38 Comm | 0.034503 | 0.034503 | 0.034503 | 0.0 | 2.65 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00082421 | 0.00082421 | 0.00082421 | 0.0 | 0.06 Other | | 0.09036 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27856 ave 27856 max 27856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27856 Ave neighs/atom = 240.138 Neighbor list builds = 158 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 : 869276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869276 -514.19967 -514.19967 509.84131 97.065026 166.06574 1266.3932 -514.19967 0 869300 -514.20796 -514.20796 37.616604 33.443072 59.476791 19.929948 -514.20796 0 869400 -514.21008 -514.21008 -8.4277003 -14.01928 22.058146 -33.321967 -514.21008 0 869500 -514.21009 -514.21009 3.0886757 4.4329476 1.3551338 3.4779457 -514.21009 0 869600 -514.2101 -514.2101 -0.81852883 -1.7141404 -0.017464106 -0.72398195 -514.2101 0 869700 -514.2101 -514.2101 0.41508547 0.92135322 0.4147125 -0.090809305 -514.2101 0 869800 -514.2101 -514.2101 0.18425507 0.55649379 0.099760788 -0.10348936 -514.2101 0 869900 -514.2101 -514.2101 0.037821455 0.074649426 0.060456441 -0.021641504 -514.2101 0 870000 -514.2101 -514.2101 -0.00038195546 -0.013284588 -0.015015334 0.027154056 -514.2101 0 870097 -514.2101 -514.2101 -5.3399939e-05 -4.6001437e-05 -6.1654129e-05 -5.2544253e-05 -514.2101 0 Loop time of 1.43806 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 = -514.199674723 -514.210096296 -514.210096296 Force two-norm initial, final = 1.07199 7.70926e-08 Force max component initial, final = 1.00371 4.8904e-08 Final line search alpha, max atom move = 1 4.8904e-08 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2422 | 1.2422 | 1.2422 | 0.0 | 86.38 Neigh | 0.055167 | 0.055167 | 0.055167 | 0.0 | 3.84 Comm | 0.035535 | 0.035535 | 0.035535 | 0.0 | 2.47 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.02 Modify | 0.00096774 | 0.00096774 | 0.00096774 | 0.0 | 0.07 Other | | 0.104 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27789 ave 27789 max 27789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27789 Ave neighs/atom = 239.56 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 : 870097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870097 -514.09016 -514.09016 493.10805 198.24738 159.11445 1121.9623 -514.09016 0 870100 -514.09121 -514.09121 1166.8691 700.98914 761.86891 2037.7491 -514.09121 0 870200 -514.09886 -514.09886 -12.823605 -5.7731431 -6.2582703 -26.439402 -514.09886 0 870300 -514.0989 -514.0989 -6.6107578 -3.068034 -8.1208647 -8.6433747 -514.0989 0 870400 -514.0989 -514.0989 1.9923711 1.8262611 0.29393255 3.8569196 -514.0989 0 870500 -514.0989 -514.0989 0.019869453 0.073619231 0.030658232 -0.044669104 -514.0989 0 870600 -514.0989 -514.0989 0.034950348 0.058165183 0.013547246 0.033138616 -514.0989 0 870700 -514.0989 -514.0989 0.00068378171 0.00068301114 -0.0021911042 0.0035594382 -514.0989 0 870795 -514.0989 -514.0989 -1.9530216e-05 3.4147891e-05 -5.7266524e-05 -3.5472016e-05 -514.0989 0 Loop time of 1.26126 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 = -514.0901622 -514.098899238 -514.098899238 Force two-norm initial, final = 0.959451 9.38536e-08 Force max component initial, final = 0.890058 4.54676e-08 Final line search alpha, max atom move = 1 4.54676e-08 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0666 | 1.0666 | 1.0666 | 0.0 | 84.57 Neigh | 0.072035 | 0.072035 | 0.072035 | 0.0 | 5.71 Comm | 0.031957 | 0.031957 | 0.031957 | 0.0 | 2.53 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.01 Modify | 0.0008347 | 0.0008347 | 0.0008347 | 0.0 | 0.07 Other | | 0.08969 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27749 ave 27749 max 27749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27749 Ave neighs/atom = 239.216 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 : 870795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870795 -514.01493 -514.01493 438.84984 263.43434 136.60461 916.51057 -514.01493 0 870800 -514.01763 -514.01763 -345.62013 -301.28194 -300.98848 -434.58997 -514.01763 0 870900 -514.0211 -514.0211 -27.276069 -46.277789 -2.7016802 -32.848739 -514.0211 0 871000 -514.02113 -514.02113 1.5491152 4.6559786 0.11948068 -0.12811372 -514.02113 0 871100 -514.02113 -514.02113 0.81964213 -1.9557409 0.050665403 4.3640018 -514.02113 0 871200 -514.02113 -514.02113 0.016339609 0.10145514 0.14714986 -0.19958617 -514.02113 0 871300 -514.02113 -514.02113 0.00044978723 0.0088429371 -0.0015657569 -0.0059278186 -514.02113 0 871350 -514.02113 -514.02113 0.0011693145 0.00088343617 0.00055524484 0.0020692625 -514.02113 0 Loop time of 0.993821 on 1 procs for 555 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.014925159 -514.021132428 -514.021132428 Force two-norm initial, final = 0.800381 1.87782e-06 Force max component initial, final = 0.727745 1.64334e-06 Final line search alpha, max atom move = 1 1.64334e-06 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83184 | 0.83184 | 0.83184 | 0.0 | 83.70 Neigh | 0.066435 | 0.066435 | 0.066435 | 0.0 | 6.68 Comm | 0.025544 | 0.025544 | 0.025544 | 0.0 | 2.57 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.06 Other | | 0.06926 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27717 ave 27717 max 27717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27717 Ave neighs/atom = 238.94 Neighbor list builds = 92 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 871350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871350 -513.96906 -513.96906 341.04967 258.94522 99.998812 664.20498 -513.96906 0 871400 -513.97209 -513.97209 -8.5229128 -9.1701394 -26.090934 9.6923353 -513.97209 0 871500 -513.97249 -513.97249 -3.4509421 -2.8015481 -4.0627167 -3.4885616 -513.97249 0 871600 -513.9725 -513.9725 -2.3347263 -3.2140263 -2.2642438 -1.5259087 -513.9725 0 871700 -513.9725 -513.9725 0.4575889 0.50549144 0.47348454 0.39379072 -513.9725 0 871800 -513.9725 -513.9725 0.00042218776 0.0004920766 0.00023445735 0.00054002932 -513.9725 0 871900 -513.9725 -513.9725 4.0253294e-06 9.5388189e-07 1.1064815e-06 1.0015625e-05 -513.9725 0 871906 -513.9725 -513.9725 3.3346999e-05 3.5317864e-05 3.0503716e-05 3.4219417e-05 -513.9725 0 Loop time of 1.00905 on 1 procs for 556 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.969055146 -513.972497012 -513.972497012 Force two-norm initial, final = 0.595909 4.72009e-08 Force max component initial, final = 0.527846 2.80825e-08 Final line search alpha, max atom move = 1 2.80825e-08 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8509 | 0.8509 | 0.8509 | 0.0 | 84.33 Neigh | 0.059641 | 0.059641 | 0.059641 | 0.0 | 5.91 Comm | 0.025617 | 0.025617 | 0.025617 | 0.0 | 2.54 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 0.06 Other | | 0.07207 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27689 ave 27689 max 27689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27689 Ave neighs/atom = 238.698 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 : 871906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871906 -513.94657 -513.94657 203.65557 178.7262 52.945478 379.29504 -513.94657 0 872000 -513.94772 -513.94772 -25.351762 -11.646611 -23.406674 -41.002001 -513.94772 0 872100 -513.94776 -513.94776 3.2960685 -2.182249 8.9173441 3.1531105 -513.94776 0 872200 -513.94776 -513.94776 2.2912952 1.1794855 2.1667146 3.5276855 -513.94776 0 872300 -513.94776 -513.94776 -0.28265886 -0.73250173 0.070740547 -0.1862154 -513.94776 0 872400 -513.94776 -513.94776 -0.06506149 -0.094217024 -0.046273958 -0.054693488 -513.94776 0 872477 -513.94776 -513.94776 0.0025024047 0.004893141 0.00034999117 0.002264082 -513.94776 0 Loop time of 1.01427 on 1 procs for 571 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.946574363 -513.947764406 -513.947764406 Force two-norm initial, final = 0.349108 4.86971e-06 Force max component initial, final = 0.301624 3.89236e-06 Final line search alpha, max atom move = 1 3.89236e-06 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8532 | 0.8532 | 0.8532 | 0.0 | 84.12 Neigh | 0.062495 | 0.062495 | 0.062495 | 0.0 | 6.16 Comm | 0.026091 | 0.026091 | 0.026091 | 0.0 | 2.57 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.07 Other | | 0.07167 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27679 ave 27679 max 27679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27679 Ave neighs/atom = 238.612 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 : 872477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872477 -513.94302 -513.94302 42.40969 49.133008 0.33407012 77.761991 -513.94302 0 872500 -513.94309 -513.94309 -24.748166 -16.625368 -70.413128 12.793998 -513.94309 0 872600 -513.94312 -513.94312 2.9460686 -4.4809644 2.5187137 10.800457 -513.94312 0 872700 -513.94312 -513.94312 -0.16890957 -1.8347384 1.008909 0.3191007 -513.94312 0 872800 -513.94312 -513.94312 0.025213015 -0.032880001 -0.093282378 0.20180142 -513.94312 0 872900 -513.94312 -513.94312 -0.062461311 -0.046355675 -0.072067682 -0.068960576 -513.94312 0 873000 -513.94312 -513.94312 -0.00060213676 0.0085035417 -0.010499385 0.00018943346 -513.94312 0 873100 -513.94312 -513.94312 -0.0016013152 -0.0013726698 -0.0031956391 -0.00023563665 -513.94312 0 873200 -513.94312 -513.94312 3.1142352e-07 -9.1474154e-07 7.5464859e-07 1.0943635e-06 -513.94312 0 873211 -513.94312 -513.94312 1.1299707e-06 1.9903345e-06 8.1331356e-07 5.8626395e-07 -513.94312 0 Loop time of 1.24411 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 = -513.943020963 -513.943122206 -513.943122206 Force two-norm initial, final = 0.0780659 1.97086e-08 Force max component initial, final = 0.061862 4.61868e-09 Final line search alpha, max atom move = 1 4.61868e-09 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0954 | 1.0954 | 1.0954 | 0.0 | 88.05 Neigh | 0.02649 | 0.02649 | 0.02649 | 0.0 | 2.13 Comm | 0.029973 | 0.029973 | 0.029973 | 0.0 | 2.41 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.02 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.07 Other | | 0.09116 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27677 ave 27677 max 27677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27677 Ave neighs/atom = 238.595 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 : 873211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873211 -513.95723 -513.95723 -124.12231 -94.052088 -53.219105 -225.09574 -513.95723 0 873300 -513.95767 -513.95767 -5.1089128 -24.184546 -10.266011 19.123818 -513.95767 0 873400 -513.9577 -513.9577 0.4508936 4.3031874 -1.6566987 -1.2938079 -513.9577 0 873500 -513.9577 -513.9577 -1.1677926 -4.4796881 -1.1794278 2.1557382 -513.9577 0 873600 -513.9577 -513.9577 0.14959627 0.064499534 0.35828495 0.026004341 -513.9577 0 873700 -513.9577 -513.9577 0.084931813 0.13625027 0.16182387 -0.043278699 -513.9577 0 873800 -513.9577 -513.9577 0.0042361196 -0.0014053983 0.007019679 0.0070940783 -513.9577 0 873900 -513.9577 -513.9577 3.5413998e-05 7.3018575e-05 -1.1396093e-06 3.4363027e-05 -513.9577 0 874000 -513.9577 -513.9577 2.3781805e-07 1.9461411e-07 3.0194787e-07 2.1689217e-07 -513.9577 0 874100 -513.9577 -513.9577 -3.4775839e-09 -5.6524295e-09 -3.1744021e-09 -1.60592e-09 -513.9577 0 874106 -513.9577 -513.9577 -1.9077448e-08 -3.3704357e-08 -2.8998023e-08 5.4700363e-09 -513.9577 0 Loop time of 1.59812 on 1 procs for 895 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.957228721 -513.957697529 -513.957697529 Force two-norm initial, final = 0.20692 3.61168e-11 Force max component initial, final = 0.179085 2.68096e-11 Final line search alpha, max atom move = 1 2.68096e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3671 | 1.3671 | 1.3671 | 0.0 | 85.54 Neigh | 0.074744 | 0.074744 | 0.074744 | 0.0 | 4.68 Comm | 0.040158 | 0.040158 | 0.040158 | 0.0 | 2.51 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.02 Modify | 0.001071 | 0.001071 | 0.001071 | 0.0 | 0.07 Other | | 0.1148 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27687 ave 27687 max 27687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27687 Ave neighs/atom = 238.681 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 : 874106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874106 -513.99168 -513.99168 -278.39037 -213.85549 -104.03813 -517.27749 -513.99168 0 874200 -513.99382 -513.99382 52.959431 57.282795 45.796771 55.798726 -513.99382 0 874300 -513.99388 -513.99388 2.836959 3.7012279 0.52938413 4.2802651 -513.99388 0 874400 -513.99389 -513.99389 0.010554978 0.17758821 0.056745269 -0.20266854 -513.99389 0 874500 -513.99389 -513.99389 -0.36905526 -0.45331042 -0.20746352 -0.44639184 -513.99389 0 874600 -513.99389 -513.99389 -0.043151738 -0.0041058602 0.046853604 -0.17220296 -513.99389 0 874700 -513.99389 -513.99389 -0.0057198937 0.0084765937 0.013536755 -0.03917303 -513.99389 0 874800 -513.99389 -513.99389 -0.0040066014 -0.0011985775 -0.0065799639 -0.0042412629 -513.99389 0 874900 -513.99389 -513.99389 -0.00012484649 -1.5927188e-05 -5.8097025e-05 -0.00030051524 -513.99389 0 875000 -513.99389 -513.99389 7.3642808e-09 -4.4856151e-08 2.2231289e-08 4.4717705e-08 -513.99389 0 875077 -513.99389 -513.99389 2.8274224e-09 -6.4532e-10 2.1346691e-09 6.9929182e-09 -513.99389 0 Loop time of 1.76914 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 = -513.991682477 -513.993891896 -513.993891896 Force two-norm initial, final = 0.470273 8.61557e-12 Force max component initial, final = 0.411446 5.56163e-12 Final line search alpha, max atom move = 1 5.56163e-12 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4925 | 1.4925 | 1.4925 | 0.0 | 84.36 Neigh | 0.10586 | 0.10586 | 0.10586 | 0.0 | 5.98 Comm | 0.044975 | 0.044975 | 0.044975 | 0.0 | 2.54 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.0011454 | 0.0011454 | 0.0011454 | 0.0 | 0.06 Other | | 0.1244 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27711 ave 27711 max 27711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27711 Ave neighs/atom = 238.888 Neighbor list builds = 155 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 875077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875077 -514.05163 -514.05163 -404.3176 -277.51265 -148.57148 -786.86868 -514.05163 0 875100 -514.05512 -514.05512 27.061404 -86.852942 34.287914 133.74924 -514.05512 0 875200 -514.05643 -514.05643 3.8029349 25.621694 7.8907112 -22.103601 -514.05643 0 875300 -514.0565 -514.0565 0.40784238 -5.4657552 -4.1821351 10.871418 -514.0565 0 875400 -514.05651 -514.05651 0.30330716 0.45817196 0.40574833 0.046001192 -514.05651 0 875500 -514.05651 -514.05651 -0.0044818204 0.023439535 -0.057856015 0.020971018 -514.05651 0 875600 -514.05651 -514.05651 -0.00011145468 -0.00011352354 -0.00011001849 -0.00011082201 -514.05651 0 875607 -514.05651 -514.05651 0.00030896245 -0.00035898896 0.000963938 0.00032193829 -514.05651 0 Loop time of 1.01272 on 1 procs for 530 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.051626063 -514.056505237 -514.056505237 Force two-norm initial, final = 0.701198 9.03297e-07 Force max component initial, final = 0.625549 7.65774e-07 Final line search alpha, max atom move = 1 7.65774e-07 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82452 | 0.82452 | 0.82452 | 0.0 | 81.42 Neigh | 0.091042 | 0.091042 | 0.091042 | 0.0 | 8.99 Comm | 0.026778 | 0.026778 | 0.026778 | 0.0 | 2.64 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.07 Other | | 0.06954 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27737 ave 27737 max 27737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27737 Ave neighs/atom = 239.112 Neighbor list builds = 125 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 : 875607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875607 -514.14306 -514.14306 -496.6383 -275.26552 -181.85719 -1032.7922 -514.14306 0 875700 -514.15082 -514.15082 -19.82748 71.605571 -14.010596 -117.07741 -514.15082 0 875800 -514.15094 -514.15094 -2.1171683 -0.91530289 -6.6545321 1.2183302 -514.15094 0 875900 -514.15094 -514.15094 2.4485496 -0.18554302 5.1535098 2.377682 -514.15094 0 876000 -514.15094 -514.15094 0.0046521757 0.027788814 0.070205667 -0.084037954 -514.15094 0 876100 -514.15094 -514.15094 -0.060160606 -0.037835903 -0.096247358 -0.046398557 -514.15094 0 876200 -514.15094 -514.15094 -4.2820798e-05 -7.4640617e-05 -0.0001774568 0.00012363502 -514.15094 0 876300 -514.15094 -514.15094 -0.00024946095 -0.00042257902 -0.00019625816 -0.00012954567 -514.15094 0 876400 -514.15094 -514.15094 2.2548534e-08 8.3783723e-08 -5.9235574e-08 4.3097453e-08 -514.15094 0 876448 -514.15094 -514.15094 -9.5266605e-08 -3.5266095e-08 -4.9716479e-08 -2.0081724e-07 -514.15094 0 Loop time of 1.49555 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 = -514.143062931 -514.150944781 -514.150944781 Force two-norm initial, final = 0.899021 1.70917e-10 Force max component initial, final = 0.820431 1.59499e-10 Final line search alpha, max atom move = 1 1.59499e-10 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2922 | 1.2922 | 1.2922 | 0.0 | 86.40 Neigh | 0.058276 | 0.058276 | 0.058276 | 0.0 | 3.90 Comm | 0.037226 | 0.037226 | 0.037226 | 0.0 | 2.49 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.02 Modify | 0.0010197 | 0.0010197 | 0.0010197 | 0.0 | 0.07 Other | | 0.1066 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27748 ave 27748 max 27748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27748 Ave neighs/atom = 239.207 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 : 876448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876448 -514.27062 -514.27062 -561.74016 -225.39951 -200.38748 -1259.4335 -514.27062 0 876500 -514.28054 -514.28054 -1.2375811 12.82288 34.103956 -50.63958 -514.28054 0 876600 -514.28128 -514.28128 8.864238 -7.8696517 33.562833 0.8995323 -514.28128 0 876700 -514.28129 -514.28129 2.6127817 0.88355497 -0.46543017 7.4202202 -514.28129 0 876800 -514.28129 -514.28129 0.082810783 1.3115318 1.0933041 -2.1564035 -514.28129 0 876900 -514.28129 -514.28129 -0.0029211664 -0.0029759251 -0.028125545 0.022337971 -514.28129 0 877000 -514.28129 -514.28129 -2.2720788e-05 -6.8703741e-05 -9.5556664e-05 9.6098041e-05 -514.28129 0 877100 -514.28129 -514.28129 -2.1978243e-07 -5.1247814e-06 -5.2868228e-07 4.9941163e-06 -514.28129 0 877200 -514.28129 -514.28129 2.3568912e-09 2.6925413e-08 1.0750361e-07 -1.2735834e-07 -514.28129 0 877278 -514.28129 -514.28129 -2.8428907e-09 2.2244435e-09 -7.0718113e-09 -3.6813042e-09 -514.28129 0 Loop time of 1.46086 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 = -514.270621497 -514.28128943 -514.28128943 Force two-norm initial, final = 1.07505 9.39924e-12 Force max component initial, final = 0.999557 5.60771e-12 Final line search alpha, max atom move = 1 5.60771e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2576 | 1.2576 | 1.2576 | 0.0 | 86.08 Neigh | 0.063538 | 0.063538 | 0.063538 | 0.0 | 4.35 Comm | 0.035724 | 0.035724 | 0.035724 | 0.0 | 2.45 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.02 Modify | 0.00094151 | 0.00094151 | 0.00094151 | 0.0 | 0.06 Other | | 0.1029 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27816 ave 27816 max 27816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27816 Ave neighs/atom = 239.793 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 : 877278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877278 -514.43589 -514.43589 -595.19191 -141.8389 -201.15911 -1442.5777 -514.43589 0 877300 -514.44499 -514.44499 -575.31489 -348.06917 -687.36217 -690.51333 -514.44499 0 877400 -514.44831 -514.44831 9.3235621 26.562464 38.588662 -37.18044 -514.44831 0 877500 -514.44837 -514.44837 -0.086660615 -1.537872 0.65043307 0.62745709 -514.44837 0 877600 -514.44837 -514.44837 -0.093827073 -0.35976831 0.32974794 -0.25146085 -514.44837 0 877700 -514.44837 -514.44837 -6.5605335e-05 -0.00082675688 -0.00059668937 0.0012266303 -514.44837 0 877771 -514.44837 -514.44837 -1.4697014e-05 6.4709987e-05 5.0766868e-05 -0.0001595679 -514.44837 0 Loop time of 0.9037 on 1 procs for 493 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 = -514.435885435 -514.448369971 -514.448369971 Force two-norm initial, final = 1.21528 1.43288e-07 Force max component initial, final = 1.14378 1.26504e-07 Final line search alpha, max atom move = 1 1.26504e-07 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74089 | 0.74089 | 0.74089 | 0.0 | 81.98 Neigh | 0.077601 | 0.077601 | 0.077601 | 0.0 | 8.59 Comm | 0.023797 | 0.023797 | 0.023797 | 0.0 | 2.63 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.06 Other | | 0.06073 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27869 ave 27869 max 27869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27869 Ave neighs/atom = 240.25 Neighbor list builds = 111 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 : 877771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877771 -514.63519 -514.63519 -590.60191 -40.317579 -181.09658 -1550.3916 -514.63519 0 877800 -514.64625 -514.64625 -171.62192 -174.83017 -504.92011 164.88452 -514.64625 0 877900 -514.64795 -514.64795 -10.163379 -1.4205329 10.76801 -39.837613 -514.64795 0 878000 -514.648 -514.648 -8.4461692 -18.493933 -10.545967 3.7013928 -514.648 0 878100 -514.648 -514.648 0.47167981 6.00901 -0.76307595 -3.8308947 -514.648 0 878200 -514.64801 -514.64801 0.13726726 -2.2377034 1.1356701 1.5138352 -514.64801 0 878291 -514.64801 -514.64801 -0.058618412 -0.070063884 -0.042894872 -0.06289648 -514.64801 0 Loop time of 1.01991 on 1 procs for 520 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.635191158 -514.64800755 -514.64800755 Force two-norm initial, final = 1.29698 0.000112371 Force max component initial, final = 1.22808 5.54441e-05 Final line search alpha, max atom move = 1 5.54441e-05 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7938 | 0.7938 | 0.7938 | 0.0 | 77.83 Neigh | 0.13109 | 0.13109 | 0.13109 | 0.0 | 12.85 Comm | 0.028451 | 0.028451 | 0.028451 | 0.0 | 2.79 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.06 Other | | 0.0658 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27890 ave 27890 max 27890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27890 Ave neighs/atom = 240.431 Neighbor list builds = 178 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 878291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878291 -514.85914 -514.85914 -552.39958 50.365357 -140.67213 -1566.892 -514.85914 0 878300 -514.86701 -514.86701 895.78824 939.20731 953.5478 794.60962 -514.86701 0 878400 -514.87085 -514.87085 -3.1096872 13.082402 51.668979 -74.080442 -514.87085 0 878500 -514.87088 -514.87088 2.9182643 -2.8718033 10.193606 1.4329902 -514.87088 0 878600 -514.87088 -514.87088 1.012754 0.16660808 2.2030467 0.66860728 -514.87088 0 878700 -514.87088 -514.87088 0.08092978 0.094881043 0.098287816 0.049620482 -514.87088 0 878800 -514.87088 -514.87088 0.00029103432 0.00088307519 0.00022587111 -0.00023584333 -514.87088 0 878900 -514.87088 -514.87088 3.9835781e-05 -6.0346263e-05 -0.00015643393 0.00033628754 -514.87088 0 879000 -514.87088 -514.87088 2.8454307e-08 -1.0536843e-06 7.296889e-07 4.0935832e-07 -514.87088 0 879064 -514.87088 -514.87088 -1.5003954e-08 -1.0333023e-08 -1.2610934e-08 -2.2067903e-08 -514.87088 0 Loop time of 1.35853 on 1 procs for 773 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.859139885 -514.870881531 -514.870881531 Force two-norm initial, final = 1.30799 3.38154e-11 Force max component initial, final = 1.24007 1.74657e-11 Final line search alpha, max atom move = 1 1.74657e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1752 | 1.1752 | 1.1752 | 0.0 | 86.50 Neigh | 0.053085 | 0.053085 | 0.053085 | 0.0 | 3.91 Comm | 0.032966 | 0.032966 | 0.032966 | 0.0 | 2.43 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.00090051 | 0.00090051 | 0.00090051 | 0.0 | 0.07 Other | | 0.09621 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27942 ave 27942 max 27942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27942 Ave neighs/atom = 240.879 Neighbor list builds = 77 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 : 879064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879064 -515.09405 -515.09405 -485.46221 110.97805 -76.987655 -1490.377 -515.09405 0 879100 -515.10256 -515.10256 84.025057 167.42563 68.308128 16.341414 -515.10256 0 879200 -515.10372 -515.10372 29.712704 40.432383 67.458699 -18.75297 -515.10372 0 879300 -515.10374 -515.10374 -2.7307443 0.69729224 -0.074975952 -8.8145491 -515.10374 0 879400 -515.10374 -515.10374 -1.5275596 -8.2721726 2.6633587 1.026135 -515.10374 0 879500 -515.10374 -515.10374 0.084881829 0.016851564 0.12629105 0.11150287 -515.10374 0 879600 -515.10374 -515.10374 -0.002746675 -0.0037854838 -0.0014203443 -0.0030341968 -515.10374 0 879614 -515.10374 -515.10374 -0.011643211 -0.015088784 -0.0096743031 -0.010166547 -515.10374 0 Loop time of 1.01614 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 = -515.094047755 -515.103742733 -515.103742733 Force two-norm initial, final = 1.24472 1.67627e-05 Force max component initial, final = 1.17867 1.1924e-05 Final line search alpha, max atom move = 1 1.1924e-05 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8418 | 0.8418 | 0.8418 | 0.0 | 82.84 Neigh | 0.077181 | 0.077181 | 0.077181 | 0.0 | 7.60 Comm | 0.02631 | 0.02631 | 0.02631 | 0.0 | 2.59 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 0.06 Other | | 0.07004 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27948 ave 27948 max 27948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27948 Ave neighs/atom = 240.931 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 : 879614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879614 -515.32424 -515.32424 -401.26819 124.34943 7.781981 -1335.936 -515.32424 0 879700 -515.33149 -515.33149 15.126141 14.9055 25.930883 4.5420386 -515.33149 0 879800 -515.3315 -515.3315 -4.9226138 -4.6516552 -4.3693088 -5.7468775 -515.3315 0 879900 -515.3315 -515.3315 -2.5678741 -2.6255452 -3.2196637 -1.8584135 -515.3315 0 880000 -515.3315 -515.3315 0.0062780931 -0.053093887 0.0052494237 0.066678743 -515.3315 0 880100 -515.3315 -515.3315 0.0061376182 0.0048008367 0.019273874 -0.0056618561 -515.3315 0 880200 -515.3315 -515.3315 0.0019778316 -0.0012703345 0.0027649263 0.0044389029 -515.3315 0 880300 -515.3315 -515.3315 7.7596584e-05 1.6448431e-05 0.00026124963 -4.4908311e-05 -515.3315 0 880304 -515.3315 -515.3315 1.9526812e-05 1.3967599e-05 -7.4298149e-07 4.5355819e-05 -515.3315 0 Loop time of 1.25034 on 1 procs for 690 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.324239868 -515.331503697 -515.331503697 Force two-norm initial, final = 1.11766 8.11844e-08 Force max component initial, final = 1.05594 3.58551e-08 Final line search alpha, max atom move = 1 3.58551e-08 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0675 | 1.0675 | 1.0675 | 0.0 | 85.38 Neigh | 0.062428 | 0.062428 | 0.062428 | 0.0 | 4.99 Comm | 0.030962 | 0.030962 | 0.030962 | 0.0 | 2.48 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00080252 | 0.00080252 | 0.00080252 | 0.0 | 0.06 Other | | 0.08845 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27960 ave 27960 max 27960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27960 Ave neighs/atom = 241.034 Neighbor list builds = 85 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880304 -515.53466 -515.53466 -313.96496 82.660848 106.5904 -1131.1461 -515.53466 0 880400 -515.53956 -515.53956 -9.7752711 -1.9556626 -30.242438 2.8722876 -515.53956 0 880500 -515.5396 -515.5396 -0.92630032 0.81900001 -2.3280507 -1.2698503 -515.5396 0 880600 -515.5396 -515.5396 -0.67763439 -0.56522982 -0.43372919 -1.0339442 -515.5396 0 880700 -515.53961 -515.53961 -0.12135231 0.14867933 -0.067621517 -0.44511476 -515.53961 0 880800 -515.53961 -515.53961 -0.17488021 -0.17809577 -0.1244129 -0.22213196 -515.53961 0 880900 -515.53961 -515.53961 -0.27982834 -0.35182947 -0.43837773 -0.049277828 -515.53961 0 881000 -515.53961 -515.53961 0.039561553 -0.054925189 -0.042114222 0.21572407 -515.53961 0 881100 -515.53961 -515.53961 0.0018726463 0.0083911506 -0.0033531921 0.00057998043 -515.53961 0 881200 -515.53961 -515.53961 -0.00066774568 -0.0012484672 -0.0015834162 0.00082864634 -515.53961 0 881300 -515.53961 -515.53961 9.1291648e-07 -1.6599217e-05 -6.8418423e-06 2.6179809e-05 -515.53961 0 881400 -515.53961 -515.53961 -1.5201581e-06 -1.2589562e-06 -1.486751e-06 -1.8147671e-06 -515.53961 0 881414 -515.53961 -515.53961 -1.9105468e-08 -8.5120866e-08 5.0861068e-08 -2.3056604e-08 -515.53961 0 Loop time of 1.95206 on 1 procs for 1110 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.534655714 -515.539605324 -515.539605324 Force two-norm initial, final = 0.950329 1.88901e-10 Force max component initial, final = 0.893715 6.72247e-11 Final line search alpha, max atom move = 1 6.72247e-11 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7029 | 1.7029 | 1.7029 | 0.0 | 87.24 Neigh | 0.059453 | 0.059453 | 0.059453 | 0.0 | 3.05 Comm | 0.047323 | 0.047323 | 0.047323 | 0.0 | 2.42 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.0012729 | 0.0012729 | 0.0012729 | 0.0 | 0.07 Other | | 0.1409 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27941 ave 27941 max 27941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27941 Ave neighs/atom = 240.871 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 : 881414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881414 -515.71292 -515.71292 -233.56006 -9.6047211 210.02499 -901.10045 -515.71292 0 881500 -515.71592 -515.71592 -8.2847046 -29.397388 -5.9352974 10.478572 -515.71592 0 881600 -515.71595 -515.71595 -0.6646385 -3.7882902 0.36765586 1.4267188 -515.71595 0 881700 -515.71595 -515.71595 2.6753873 1.4326914 2.1086421 4.4848285 -515.71595 0 881800 -515.71595 -515.71595 -0.024022791 -0.061971845 -0.09848728 0.088390753 -515.71595 0 881900 -515.71595 -515.71595 -0.00090797331 -0.0083562126 0.011930861 -0.0062985684 -515.71595 0 882000 -515.71595 -515.71595 -4.1287807e-05 -0.00057884103 -0.00015608445 0.00061106206 -515.71595 0 882070 -515.71595 -515.71595 -1.1768251e-05 -4.8600973e-06 -1.4310385e-05 -1.6134269e-05 -515.71595 0 Loop time of 1.18577 on 1 procs for 656 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.712916863 -515.715948813 -515.715948813 Force two-norm initial, final = 0.771657 2.86748e-08 Force max component initial, final = 0.71176 1.27461e-08 Final line search alpha, max atom move = 1 1.27461e-08 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0113 | 1.0113 | 1.0113 | 0.0 | 85.29 Neigh | 0.060135 | 0.060135 | 0.060135 | 0.0 | 5.07 Comm | 0.029546 | 0.029546 | 0.029546 | 0.0 | 2.49 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.06 Other | | 0.0839 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27916 ave 27916 max 27916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27916 Ave neighs/atom = 240.655 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 : 882070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882070 -515.85044 -515.85044 -163.77372 -137.83698 308.71464 -662.19881 -515.85044 0 882100 -515.85195 -515.85195 47.768791 198.85205 1.5634756 -57.109148 -515.85195 0 882200 -515.85205 -515.85205 1.4415013 -0.29388089 1.8744563 2.7439285 -515.85205 0 882300 -515.85205 -515.85205 2.4370423 3.2634211 -0.27231098 4.3200168 -515.85205 0 882400 -515.85205 -515.85205 0.85424055 1.5705697 -0.6294041 1.6215561 -515.85205 0 882500 -515.85205 -515.85205 0.049171288 0.24535094 0.11549049 -0.21332757 -515.85205 0 882600 -515.85205 -515.85205 0.00068564223 -0.0012539229 -0.00038829797 0.0036991476 -515.85205 0 882700 -515.85205 -515.85205 -9.0130854e-05 -2.7916795e-05 0.00045515886 -0.00069763462 -515.85205 0 882800 -515.85205 -515.85205 1.4196567e-08 -5.5126589e-07 -9.466032e-07 1.5404588e-06 -515.85205 0 882842 -515.85205 -515.85205 1.4836304e-07 8.8186576e-08 1.0002714e-07 2.568754e-07 -515.85205 0 Loop time of 1.36906 on 1 procs for 772 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.850437764 -515.852053881 -515.852053881 Force two-norm initial, final = 0.615679 2.35878e-10 Force max component initial, final = 0.522961 2.02889e-10 Final line search alpha, max atom move = 1 2.02889e-10 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1991 | 1.1991 | 1.1991 | 0.0 | 87.59 Neigh | 0.036252 | 0.036252 | 0.036252 | 0.0 | 2.65 Comm | 0.032776 | 0.032776 | 0.032776 | 0.0 | 2.39 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.02 Modify | 0.0009582 | 0.0009582 | 0.0009582 | 0.0 | 0.07 Other | | 0.09972 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27897 ave 27897 max 27897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27897 Ave neighs/atom = 240.491 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 : 882842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882842 -515.9429 -515.9429 -105.32472 -280.88164 394.62628 -429.71881 -515.9429 0 882900 -515.94358 -515.94358 -25.07291 -6.4228203 -35.313394 -33.482515 -515.94358 0 883000 -515.94361 -515.94361 -3.9787059 -0.98290186 -6.5013664 -4.4518494 -515.94361 0 883100 -515.94361 -515.94361 2.3361668 1.3971055 8.041652 -2.4302571 -515.94361 0 883200 -515.94361 -515.94361 1.1944692 1.5348059 0.89914136 1.1494604 -515.94361 0 883300 -515.94361 -515.94361 0.0022977567 -0.016999267 0.03261694 -0.0087244028 -515.94361 0 883393 -515.94361 -515.94361 0.00017024018 -1.8173587e-05 6.9696361e-05 0.00045919775 -515.94361 0 Loop time of 0.973927 on 1 procs for 551 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.942899058 -515.943610086 -515.943610086 Force two-norm initial, final = 0.525753 3.90654e-07 Force max component initial, final = 0.339325 3.62634e-07 Final line search alpha, max atom move = 1 3.62634e-07 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84997 | 0.84997 | 0.84997 | 0.0 | 87.27 Neigh | 0.029313 | 0.029313 | 0.029313 | 0.0 | 3.01 Comm | 0.023617 | 0.023617 | 0.023617 | 0.0 | 2.42 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.07 Other | | 0.07024 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27881 ave 27881 max 27881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27881 Ave neighs/atom = 240.353 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 : 883393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883393 -515.99027 -515.99027 -57.275564 -415.78585 460.92961 -216.97045 -515.99027 0 883400 -515.99047 -515.99047 3.2989558 16.550329 -3.6074869 -3.0459743 -515.99047 0 883500 -515.99052 -515.99052 3.9511406 12.515504 -2.602233 1.9401505 -515.99052 0 883600 -515.99052 -515.99052 -0.56024185 -0.2810217 -0.51100217 -0.88870167 -515.99052 0 883693 -515.99052 -515.99052 0.0091435605 0.0014168291 0.053970342 -0.02795649 -515.99052 0 Loop time of 0.538643 on 1 procs for 300 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.990269454 -515.990518275 -515.990518275 Force two-norm initial, final = 0.523075 7.06993e-05 Force max component initial, final = 0.363947 4.26032e-05 Final line search alpha, max atom move = 1 4.26032e-05 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47178 | 0.47178 | 0.47178 | 0.0 | 87.59 Neigh | 0.0135 | 0.0135 | 0.0135 | 0.0 | 2.51 Comm | 0.013137 | 0.013137 | 0.013137 | 0.0 | 2.44 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.01 Modify | 0.00039744 | 0.00039744 | 0.00039744 | 0.0 | 0.07 Other | | 0.03975 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27891 ave 27891 max 27891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27891 Ave neighs/atom = 240.44 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 : 883693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883693 -515.99634 -515.99634 -16.670255 -521.55418 503.48481 -31.941389 -515.99634 0 883700 -515.99645 -515.99645 6.5391549 13.269188 3.0966288 3.2516477 -515.99645 0 883800 -515.99645 -515.99645 -0.20669761 -0.42896509 -0.081619302 -0.10950844 -515.99645 0 883900 -515.99645 -515.99645 -0.0089701796 0.019367326 -0.040371084 -0.0059067807 -515.99645 0 884000 -515.99645 -515.99645 -0.09684528 -0.19590676 -0.032683499 -0.061945585 -515.99645 0 884100 -515.99645 -515.99645 -3.6323187e-05 0.001644921 0.0012212792 -0.0029751697 -515.99645 0 884200 -515.99645 -515.99645 -6.0722466e-08 -6.1919167e-08 -8.8583461e-08 -3.166477e-08 -515.99645 0 884300 -515.99645 -515.99645 9.4596986e-10 4.3196407e-09 -8.2070628e-09 6.7253317e-09 -515.99645 0 884380 -515.99645 -515.99645 2.866888e-09 5.0037457e-09 1.1604927e-08 -8.0080088e-09 -515.99645 0 Loop time of 1.15905 on 1 procs for 687 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.99633927 -515.996453284 -515.996453284 Force two-norm initial, final = 0.57315 1.49466e-11 Force max component initial, final = 0.411801 9.16043e-12 Final line search alpha, max atom move = 1 9.16043e-12 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0407 | 1.0407 | 1.0407 | 0.0 | 89.79 Neigh | 0.0047991 | 0.0047991 | 0.0047991 | 0.0 | 0.41 Comm | 0.026695 | 0.026695 | 0.026695 | 0.0 | 2.30 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.07 Other | | 0.08595 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27899 ave 27899 max 27899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27899 Ave neighs/atom = 240.509 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 : 884380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884380 -515.9679 -515.9679 19.918534 -582.36755 520.28618 121.83697 -515.9679 0 884400 -515.96807 -515.96807 4.5782933 6.7627738 -0.57403418 7.5461404 -515.96807 0 884500 -515.96808 -515.96808 0.12483831 0.028829657 0.053122536 0.29256275 -515.96808 0 884600 -515.96808 -515.96808 0.07023754 -0.14419237 0.012743312 0.34216167 -515.96808 0 884700 -515.96808 -515.96808 -0.0009838826 -0.0018722122 -0.0025871516 0.0015077161 -515.96808 0 884800 -515.96808 -515.96808 -9.8039731e-07 9.8762751e-07 1.1682841e-05 -1.561166e-05 -515.96808 0 884900 -515.96808 -515.96808 -4.62692e-08 -4.5826518e-08 -2.6868967e-08 -6.6112115e-08 -515.96808 0 884914 -515.96808 -515.96808 -1.728076e-07 -1.0126031e-07 -2.1823533e-07 -1.9892715e-07 -515.96808 0 Loop time of 0.912418 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 = -515.967898777 -515.968078571 -515.968078571 Force two-norm initial, final = 0.625207 2.46956e-10 Force max component initial, final = 0.459813 1.72267e-10 Final line search alpha, max atom move = 1 1.72267e-10 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81592 | 0.81592 | 0.81592 | 0.0 | 89.42 Neigh | 0.0074792 | 0.0074792 | 0.0074792 | 0.0 | 0.82 Comm | 0.020991 | 0.020991 | 0.020991 | 0.0 | 2.30 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.07 Other | | 0.06725 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27899 ave 27899 max 27899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27899 Ave neighs/atom = 240.509 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 : 884914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884914 -515.91374 -515.91374 55.264405 -589.22093 511.34042 243.67372 -515.91374 0 885000 -515.91408 -515.91408 -0.21413963 -0.06389468 -0.074611349 -0.50391285 -515.91408 0 885100 -515.91408 -515.91408 0.13380681 0.25843956 0.093720475 0.049260392 -515.91408 0 885200 -515.91408 -515.91408 0.00024387162 0.0002972287 -0.00048917579 0.00092356194 -515.91408 0 885300 -515.91408 -515.91408 -0.00016311316 -0.00019128259 -0.00014866741 -0.00014938947 -515.91408 0 885400 -515.91408 -515.91408 4.3802193e-08 7.6601922e-09 3.8993884e-07 -2.6619245e-07 -515.91408 0 885433 -515.91408 -515.91408 -8.7528364e-09 1.5507009e-08 -2.0434766e-08 -2.1330752e-08 -515.91408 0 Loop time of 0.935414 on 1 procs for 519 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.913744693 -515.91407779 -515.91407779 Force two-norm initial, final = 0.649246 2.69616e-11 Force max component initial, final = 0.46523 1.68412e-11 Final line search alpha, max atom move = 1 1.68412e-11 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82419 | 0.82419 | 0.82419 | 0.0 | 88.11 Neigh | 0.018694 | 0.018694 | 0.018694 | 0.0 | 2.00 Comm | 0.022196 | 0.022196 | 0.022196 | 0.0 | 2.37 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.07 Other | | 0.06953 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27871 ave 27871 max 27871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27871 Ave neighs/atom = 240.267 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 885433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885433 -515.84365 -515.84365 91.614976 -539.79556 478.11007 336.53041 -515.84365 0 885500 -515.84413 -515.84413 6.6229139 1.564141 9.600178 8.7044226 -515.84413 0 885600 -515.84414 -515.84414 -0.42153775 -0.85233971 -0.29127739 -0.12099614 -515.84414 0 885700 -515.84414 -515.84414 -0.33646313 -0.13171232 -0.45749635 -0.42018072 -515.84414 0 885800 -515.84414 -515.84414 0.39830182 0.58459861 0.47019616 0.1401107 -515.84414 0 885900 -515.84414 -515.84414 -0.00017157375 -0.00070335167 0.00011811386 7.0516552e-05 -515.84414 0 886000 -515.84414 -515.84414 -1.7589101e-06 2.4678885e-06 4.9944001e-06 -1.2739019e-05 -515.84414 0 886100 -515.84414 -515.84414 -6.4940211e-08 -6.6350412e-08 -5.9457217e-08 -6.9013003e-08 -515.84414 0 886109 -515.84414 -515.84414 -3.5655805e-09 -9.9269689e-09 3.0402637e-10 -1.0737989e-09 -515.84414 0 Loop time of 1.15339 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 = -515.843653829 -515.84414362 -515.84414362 Force two-norm initial, final = 0.635315 9.68359e-12 Force max component initial, final = 0.42622 7.84082e-12 Final line search alpha, max atom move = 1 7.84082e-12 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0183 | 1.0183 | 1.0183 | 0.0 | 88.29 Neigh | 0.022808 | 0.022808 | 0.022808 | 0.0 | 1.98 Comm | 0.027472 | 0.027472 | 0.027472 | 0.0 | 2.38 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.07 Other | | 0.08382 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27875 ave 27875 max 27875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27875 Ave neighs/atom = 240.302 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 : 886109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886109 -515.76743 -515.76743 129.34279 -439.18522 423.52625 403.68734 -515.76743 0 886200 -515.76802 -515.76802 0.58470299 7.2210846 2.8495037 -8.3164793 -515.76802 0 886300 -515.76803 -515.76803 -0.56314566 -1.0058856 0.47406417 -1.1576155 -515.76803 0 886400 -515.76803 -515.76803 0.98753022 1.3709764 0.89054762 0.70106668 -515.76803 0 886500 -515.76803 -515.76803 0.0035732276 -0.10789711 0.1052131 0.013403691 -515.76803 0 886570 -515.76803 -515.76803 -0.00036690663 -0.001455956 -0.00057832592 0.00093356198 -515.76803 0 Loop time of 0.779849 on 1 procs for 461 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.767429978 -515.768028045 -515.768028045 Force two-norm initial, final = 0.587316 4.27187e-06 Force max component initial, final = 0.346799 1.15003e-06 Final line search alpha, max atom move = 1 1.15003e-06 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67967 | 0.67967 | 0.67967 | 0.0 | 87.15 Neigh | 0.025952 | 0.025952 | 0.025952 | 0.0 | 3.33 Comm | 0.018744 | 0.018744 | 0.018744 | 0.0 | 2.40 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.07 Other | | 0.05488 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27911 ave 27911 max 27911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27911 Ave neighs/atom = 240.612 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 : 886570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886570 -515.69399 -515.69399 162.31183 -304.62283 351.56969 439.98863 -515.69399 0 886600 -515.69457 -515.69457 -2.4908289 -11.595878 -0.36951112 4.4929022 -515.69457 0 886700 -515.69462 -515.69462 -0.3186864 -0.34683697 -0.5298675 -0.079354738 -515.69462 0 886800 -515.69462 -515.69462 0.070395654 0.0048676477 0.1688717 0.037447616 -515.69462 0 886900 -515.69462 -515.69462 0.029136054 0.046685876 0.03726464 0.0034576473 -515.69462 0 887000 -515.69462 -515.69462 9.5668666e-06 6.4178222e-06 1.3239372e-05 9.0434054e-06 -515.69462 0 887100 -515.69462 -515.69462 -1.2224616e-08 -8.4932786e-09 -1.1405118e-08 -1.6775451e-08 -515.69462 0 887117 -515.69462 -515.69462 -3.1026263e-08 -6.7560793e-09 -3.4376236e-08 -5.1946474e-08 -515.69462 0 Loop time of 0.95592 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 = -515.69399323 -515.694615811 -515.694615811 Force two-norm initial, final = 0.51676 4.97268e-11 Force max component initial, final = 0.347463 4.1021e-11 Final line search alpha, max atom move = 1 4.1021e-11 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84445 | 0.84445 | 0.84445 | 0.0 | 88.34 Neigh | 0.017832 | 0.017832 | 0.017832 | 0.0 | 1.87 Comm | 0.022506 | 0.022506 | 0.022506 | 0.0 | 2.35 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.07 Other | | 0.07032 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 887117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887117 -515.6306 -515.6306 177.27912 -170.9461 266.29403 436.48944 -515.6306 0 887200 -515.63114 -515.63114 4.2277467 30.121963 -5.5523869 -11.886336 -515.63114 0 887300 -515.63114 -515.63114 -0.084468712 0.041866547 -0.21118767 -0.084085016 -515.63114 0 887400 -515.63114 -515.63114 0.0041498328 0.0022041277 0.0040407271 0.0062046437 -515.63114 0 887500 -515.63114 -515.63114 -1.6797595e-06 4.6770528e-05 -4.7727785e-05 -4.0820212e-06 -515.63114 0 887568 -515.63114 -515.63114 1.2842307e-07 1.5802474e-07 5.71419e-08 1.7010257e-07 -515.63114 0 Loop time of 0.789108 on 1 procs for 451 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.630598546 -515.631142091 -515.631142091 Force two-norm initial, final = 0.436451 2.07918e-10 Force max component initial, final = 0.344738 1.34343e-10 Final line search alpha, max atom move = 1 1.34343e-10 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68289 | 0.68289 | 0.68289 | 0.0 | 86.54 Neigh | 0.029699 | 0.029699 | 0.029699 | 0.0 | 3.76 Comm | 0.019293 | 0.019293 | 0.019293 | 0.0 | 2.44 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.01 Modify | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.06 Other | | 0.05663 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27927 ave 27927 max 27927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27927 Ave neighs/atom = 240.75 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 : 887568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887568 -515.58253 -515.58253 162.8517 -74.282867 171.15075 391.68722 -515.58253 0 887600 -515.58288 -515.58288 14.535268 12.471485 20.596999 10.53732 -515.58288 0 887700 -515.58291 -515.58291 -0.72661552 -0.89914148 -0.5839892 -0.6967159 -515.58291 0 887800 -515.58291 -515.58291 0.27088154 0.38461255 0.0041769707 0.42385509 -515.58291 0 887900 -515.58291 -515.58291 0.29520313 0.36858033 0.22898394 0.28804512 -515.58291 0 888000 -515.58291 -515.58291 -0.019550201 0.0027870613 -0.010568151 -0.050869514 -515.58291 0 888100 -515.58291 -515.58291 -2.5810069e-05 -3.6254595e-05 -1.6152837e-05 -2.5022773e-05 -515.58291 0 888200 -515.58291 -515.58291 -4.80007e-07 -1.2862141e-06 2.9183427e-09 -1.5672527e-07 -515.58291 0 888300 -515.58291 -515.58291 6.1928566e-10 -3.593782e-09 -2.3010752e-08 2.8462391e-08 -515.58291 0 888395 -515.58291 -515.58291 7.5637656e-09 6.4182766e-09 7.1325437e-09 9.1404763e-09 -515.58291 0 Loop time of 1.42619 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 = -515.582531869 -515.582910057 -515.582910057 Force two-norm initial, final = 0.350673 1.09568e-11 Force max component initial, final = 0.309391 7.21985e-12 Final line search alpha, max atom move = 1 7.21985e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2628 | 1.2628 | 1.2628 | 0.0 | 88.54 Neigh | 0.023866 | 0.023866 | 0.023866 | 0.0 | 1.67 Comm | 0.033507 | 0.033507 | 0.033507 | 0.0 | 2.35 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.01 Modify | 0.00092006 | 0.00092006 | 0.00092006 | 0.0 | 0.06 Other | | 0.1049 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27921 ave 27921 max 27921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27921 Ave neighs/atom = 240.698 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 : 888395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888395 -515.55313 -515.55313 118.69244 -24.596935 69.866273 310.80798 -515.55313 0 888400 -515.55322 -515.55322 -116.08466 -96.144694 -151.59362 -100.51565 -515.55322 0 888500 -515.55332 -515.55332 -1.5654482 -5.7443612 0.63937531 0.40864122 -515.55332 0 888600 -515.55332 -515.55332 -0.16846356 0.055194055 -1.1233902 0.56280545 -515.55332 0 888700 -515.55332 -515.55332 0.069399056 0.28703862 -0.20502871 0.12618726 -515.55332 0 888800 -515.55332 -515.55332 -0.0032141342 -0.016846379 -0.02860764 0.035811617 -515.55332 0 888900 -515.55332 -515.55332 0.0010638943 0.00078934176 0.0013155505 0.0010867906 -515.55332 0 889000 -515.55332 -515.55332 1.4382844e-07 1.3169345e-06 9.4841887e-07 -1.833868e-06 -515.55332 0 889089 -515.55332 -515.55332 1.8215477e-07 1.5929463e-07 3.0558406e-07 8.158563e-08 -515.55332 0 Loop time of 1.22314 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 = -515.553129601 -515.553318848 -515.553318848 Force two-norm initial, final = 0.25644 2.81089e-10 Force max component initial, final = 0.245534 2.41431e-10 Final line search alpha, max atom move = 1 2.41431e-10 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0822 | 1.0822 | 1.0822 | 0.0 | 88.48 Neigh | 0.019724 | 0.019724 | 0.019724 | 0.0 | 1.61 Comm | 0.028975 | 0.028975 | 0.028975 | 0.0 | 2.37 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.01 Modify | 0.00082731 | 0.00082731 | 0.00082731 | 0.0 | 0.07 Other | | 0.09125 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27913 ave 27913 max 27913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27913 Ave neighs/atom = 240.629 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 : 889089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889089 -515.54383 -515.54383 56.2862 -2.7589321 -32.608005 204.22554 -515.54383 0 889100 -515.54387 -515.54387 -11.99272 -8.0213634 -17.650765 -10.306031 -515.54387 0 889200 -515.54389 -515.54389 5.2617463 3.5985069 4.2913285 7.8954035 -515.54389 0 889300 -515.54389 -515.54389 -0.095025135 -0.79128477 -1.5278619 2.0340713 -515.54389 0 889400 -515.54389 -515.54389 1.0941973 2.4647686 -0.20626017 1.0240834 -515.54389 0 889500 -515.54389 -515.54389 -0.88297652 -0.80843356 -1.0990149 -0.7414811 -515.54389 0 889562 -515.54389 -515.54389 -0.0092668034 -0.0023778185 -0.025910452 0.00048785982 -515.54389 0 Loop time of 0.799967 on 1 procs for 473 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.543832359 -515.543891818 -515.543891818 Force two-norm initial, final = 0.164636 2.19301e-05 Force max component initial, final = 0.161349 2.04722e-05 Final line search alpha, max atom move = 1 2.04722e-05 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71261 | 0.71261 | 0.71261 | 0.0 | 89.08 Neigh | 0.0092187 | 0.0092187 | 0.0092187 | 0.0 | 1.15 Comm | 0.018721 | 0.018721 | 0.018721 | 0.0 | 2.34 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 0.07 Other | | 0.05873 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27911 ave 27911 max 27911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27911 Ave neighs/atom = 240.612 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 : 889562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889562 -515.55431 -515.55431 -9.3852524 18.783752 -131.98472 85.045215 -515.55431 0 889600 -515.55435 -515.55435 3.7428713 -0.57118287 5.1162658 6.6835308 -515.55435 0 889700 -515.55435 -515.55435 0.78527054 1.4155022 0.31405023 0.62625922 -515.55435 0 889800 -515.55435 -515.55435 0.00038468689 -0.0036532742 0.0064566651 -0.0016493303 -515.55435 0 889900 -515.55435 -515.55435 0.00075532374 0.00062949001 0.001058039 0.00057844222 -515.55435 0 890000 -515.55435 -515.55435 -6.0903444e-08 9.5107915e-09 -4.9066349e-08 -1.4315478e-07 -515.55435 0 890074 -515.55435 -515.55435 5.0096857e-09 4.6938392e-09 4.7893621e-09 5.5458559e-09 -515.55435 0 Loop time of 0.853311 on 1 procs for 512 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.554308069 -515.554349088 -515.554349088 Force two-norm initial, final = 0.129819 7.90061e-12 Force max component initial, final = 0.104279 4.38152e-12 Final line search alpha, max atom move = 1 4.38152e-12 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76079 | 0.76079 | 0.76079 | 0.0 | 89.16 Neigh | 0.0084133 | 0.0084133 | 0.0084133 | 0.0 | 0.99 Comm | 0.020183 | 0.020183 | 0.020183 | 0.0 | 2.37 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.07 Other | | 0.06325 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27951 ave 27951 max 27951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27951 Ave neighs/atom = 240.957 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 : 890074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890074 -515.58268 -515.58268 -61.740831 70.349762 -224.54593 -31.026327 -515.58268 0 890100 -515.58281 -515.58281 -0.73142512 0.44393991 -1.1025875 -1.5356277 -515.58281 0 890200 -515.58281 -515.58281 0.13185465 0.67237124 -0.79387923 0.51707194 -515.58281 0 890300 -515.58281 -515.58281 0.3504992 0.44426252 0.22970908 0.377526 -515.58281 0 890400 -515.58281 -515.58281 -0.017268659 -0.33857934 0.32296189 -0.036188524 -515.58281 0 890500 -515.58281 -515.58281 -0.085621692 -0.15666117 -0.028528827 -0.071675079 -515.58281 0 890600 -515.58281 -515.58281 -4.9358344e-05 -0.00012111192 -5.899243e-05 3.202932e-05 -515.58281 0 890700 -515.58281 -515.58281 -2.1790524e-06 -9.9819472e-07 -4.7154997e-06 -8.2346294e-07 -515.58281 0 890733 -515.58281 -515.58281 3.1416734e-06 3.9664489e-06 3.1453675e-06 2.3132039e-06 -515.58281 0 Loop time of 1.14492 on 1 procs for 659 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.582682554 -515.582810008 -515.582810008 Force two-norm initial, final = 0.197673 4.49117e-09 Force max component initial, final = 0.17741 3.13356e-09 Final line search alpha, max atom move = 1 3.13356e-09 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0267 | 1.0267 | 1.0267 | 0.0 | 89.67 Neigh | 0.0038729 | 0.0038729 | 0.0038729 | 0.0 | 0.34 Comm | 0.026736 | 0.026736 | 0.026736 | 0.0 | 2.34 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.07 Other | | 0.08669 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27971 ave 27971 max 27971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27971 Ave neighs/atom = 241.129 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 : 890733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890733 -515.62569 -515.62569 -91.124421 164.48395 -308.12908 -129.72813 -515.62569 0 890800 -515.62595 -515.62595 -0.81827196 7.0643765 -15.018458 5.4992659 -515.62595 0 890900 -515.62595 -515.62595 0.51531732 0.82115109 0.33993308 0.38486778 -515.62595 0 891000 -515.62595 -515.62595 0.090219448 -0.030236963 0.10601294 0.19488237 -515.62595 0 891100 -515.62595 -515.62595 0.0019362817 0.04363251 -0.064063582 0.026239916 -515.62595 0 891200 -515.62595 -515.62595 0.0001945301 -0.00017220816 0.00024921654 0.00050658193 -515.62595 0 891274 -515.62595 -515.62595 0.00018883441 0.00015963482 0.00031211739 9.4751016e-05 -515.62595 0 Loop time of 0.928052 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 = -515.625690224 -515.625952097 -515.625952097 Force two-norm initial, final = 0.305815 2.87888e-07 Force max component initial, final = 0.243436 2.46596e-07 Final line search alpha, max atom move = 1 2.46596e-07 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81817 | 0.81817 | 0.81817 | 0.0 | 88.16 Neigh | 0.018018 | 0.018018 | 0.018018 | 0.0 | 1.94 Comm | 0.022026 | 0.022026 | 0.022026 | 0.0 | 2.37 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.07 Other | | 0.06909 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28008 ave 28008 max 28008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28008 Ave neighs/atom = 241.448 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 : 891274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891274 -515.67849 -515.67849 -99.316309 282.70293 -381.19708 -199.45477 -515.67849 0 891300 -515.67884 -515.67884 16.197243 23.536731 9.6264879 15.428511 -515.67884 0 891400 -515.67886 -515.67886 -1.4674283 -0.78632373 -3.7593069 0.14334567 -515.67886 0 891500 -515.67887 -515.67887 -0.65185722 -3.8707774 4.438477 -2.5232712 -515.67887 0 891600 -515.67887 -515.67887 -0.40724656 -0.10229447 0.34103628 -1.4604815 -515.67887 0 891700 -515.67887 -515.67887 0.14243278 0.17472241 0.21618831 0.036387615 -515.67887 0 891800 -515.67887 -515.67887 1.4736511e-05 -4.8737756e-05 0.00032693047 -0.00023398319 -515.67887 0 891847 -515.67887 -515.67887 -5.0971614e-06 2.0707299e-06 -1.3702968e-05 -3.6592464e-06 -515.67887 0 Loop time of 0.961103 on 1 procs for 573 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.67849044 -515.678866102 -515.678866102 Force two-norm initial, final = 0.417203 4.00499e-08 Force max component initial, final = 0.301141 1.08259e-08 Final line search alpha, max atom move = 1 1.08259e-08 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85075 | 0.85075 | 0.85075 | 0.0 | 88.52 Neigh | 0.016616 | 0.016616 | 0.016616 | 0.0 | 1.73 Comm | 0.022704 | 0.022704 | 0.022704 | 0.0 | 2.36 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.07 Other | | 0.07019 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28017 ave 28017 max 28017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28017 Ave neighs/atom = 241.526 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 : 891847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891847 -515.73443 -515.73443 -92.371269 395.76674 -441.0481 -231.83245 -515.73443 0 891900 -515.73483 -515.73483 6.4782274 -8.7811366 -17.210386 45.426205 -515.73483 0 892000 -515.73484 -515.73484 0.6216871 -2.6679987 1.8564857 2.6765743 -515.73484 0 892100 -515.73484 -515.73484 0.051580206 0.10820812 0.04497595 0.0015565462 -515.73484 0 892170 -515.73484 -515.73484 0.23740085 0.24037093 0.24593273 0.22589888 -515.73484 0 Loop time of 0.591631 on 1 procs for 323 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.734428652 -515.734844211 -515.734844211 Force two-norm initial, final = 0.510988 0.000331041 Force max component initial, final = 0.348394 0.000194288 Final line search alpha, max atom move = 1 0.000194288 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49649 | 0.49649 | 0.49649 | 0.0 | 83.92 Neigh | 0.037763 | 0.037763 | 0.037763 | 0.0 | 6.38 Comm | 0.015074 | 0.015074 | 0.015074 | 0.0 | 2.55 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.01 Modify | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.07 Other | | 0.0418 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28009 ave 28009 max 28009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28009 Ave neighs/atom = 241.457 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 : 892170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892170 -515.78523 -515.78523 -71.987288 487.05777 -483.50617 -219.51346 -515.78523 0 892200 -515.78556 -515.78556 3.5208261 5.4391982 27.373537 -22.250257 -515.78556 0 892300 -515.78559 -515.78559 0.7717195 0.026399724 3.7853503 -1.4965915 -515.78559 0 892400 -515.78559 -515.78559 0.028563673 0.12941579 -0.12301596 0.07929118 -515.78559 0 892500 -515.78559 -515.78559 0.077018452 -0.0097054765 0.16398706 0.076773778 -515.78559 0 892600 -515.78559 -515.78559 0.0094737919 0.0080938023 0.0086117446 0.011715829 -515.78559 0 892700 -515.78559 -515.78559 3.9778159e-08 -4.4161037e-07 1.2218157e-07 4.3876328e-07 -515.78559 0 892799 -515.78559 -515.78559 -2.8782064e-08 -3.580045e-08 -4.626702e-08 -4.2787234e-09 -515.78559 0 Loop time of 1.03845 on 1 procs for 629 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 = -515.785230239 -515.785589859 -515.785589859 Force two-norm initial, final = 0.574528 4.76705e-11 Force max component initial, final = 0.384708 3.65502e-11 Final line search alpha, max atom move = 1 3.65502e-11 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91873 | 0.91873 | 0.91873 | 0.0 | 88.47 Neigh | 0.020831 | 0.020831 | 0.020831 | 0.0 | 2.01 Comm | 0.024395 | 0.024395 | 0.024395 | 0.0 | 2.35 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.01 Modify | 0.00076747 | 0.00076747 | 0.00076747 | 0.0 | 0.07 Other | | 0.0736 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28033 ave 28033 max 28033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28033 Ave neighs/atom = 241.664 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 892799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892799 -515.82165 -515.82165 -41.489373 541.76414 -505.47145 -160.7608 -515.82165 0 892800 -515.82176 -515.82176 64.144224 66.504063 36.502605 89.426005 -515.82176 0 892900 -515.82189 -515.82189 -1.2178918 -0.11961754 -3.3847421 -0.14931565 -515.82189 0 893000 -515.82189 -515.82189 -0.46969131 -0.4219078 -0.067307636 -0.9198585 -515.82189 0 893100 -515.82189 -515.82189 -0.23971183 -0.28929207 0.07351484 -0.50335825 -515.82189 0 893200 -515.82189 -515.82189 0.22020068 0.23458236 0.12876157 0.29725811 -515.82189 0 893300 -515.82189 -515.82189 0.010713032 -0.021624286 0.093732121 -0.039968738 -515.82189 0 893400 -515.82189 -515.82189 0.01989986 0.031634496 0.017184782 0.010880303 -515.82189 0 893500 -515.82189 -515.82189 5.7135336e-05 -9.9313825e-05 0.0001078951 0.00016282473 -515.82189 0 893595 -515.82189 -515.82189 -1.1771536e-07 1.4939605e-06 8.1331492e-08 -1.9284381e-06 -515.82189 0 Loop time of 1.37653 on 1 procs for 796 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 = -515.821649774 -515.821886787 -515.821886787 Force two-norm initial, final = 0.60117 1.98927e-09 Force max component initial, final = 0.427891 1.52315e-09 Final line search alpha, max atom move = 1 1.52315e-09 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2221 | 1.2221 | 1.2221 | 0.0 | 88.78 Neigh | 0.018563 | 0.018563 | 0.018563 | 0.0 | 1.35 Comm | 0.032622 | 0.032622 | 0.032622 | 0.0 | 2.37 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.01 Modify | 0.0009954 | 0.0009954 | 0.0009954 | 0.0 | 0.07 Other | | 0.1021 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28017 ave 28017 max 28017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28017 Ave neighs/atom = 241.526 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 : 893595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893595 -515.83441 -515.83441 -3.8322051 549.64958 -503.37525 -57.770952 -515.83441 0 893600 -515.83453 -515.83453 22.52348 11.878973 19.545085 36.146382 -515.83453 0 893700 -515.83454 -515.83454 -1.3303561 -0.99803854 -1.5763861 -1.4166438 -515.83454 0 893800 -515.83454 -515.83454 0.20979572 0.51505546 1.1669663 -1.0526346 -515.83454 0 893900 -515.83454 -515.83454 0.71736932 0.50848875 0.6347248 1.0088944 -515.83454 0 894000 -515.83454 -515.83454 0.0269168 0.096343759 0.022007432 -0.037600791 -515.83454 0 894090 -515.83454 -515.83454 0.014293493 0.020066246 0.014086618 0.0087276159 -515.83454 0 Loop time of 0.851251 on 1 procs for 495 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 = -515.834412355 -515.83453939 -515.83453939 Force two-norm initial, final = 0.590697 4.24134e-05 Force max component initial, final = 0.434101 1.58434e-05 Final line search alpha, max atom move = 1 1.58434e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76252 | 0.76252 | 0.76252 | 0.0 | 89.58 Neigh | 0.0054286 | 0.0054286 | 0.0054286 | 0.0 | 0.64 Comm | 0.019721 | 0.019721 | 0.019721 | 0.0 | 2.32 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.07 Other | | 0.06289 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28043 ave 28043 max 28043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28043 Ave neighs/atom = 241.75 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 : 894090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894090 -515.81532 -515.81532 37.184729 505.90188 -476.28952 81.94183 -515.81532 0 894100 -515.81545 -515.81545 10.311004 17.185776 14.31589 -0.56865488 -515.81545 0 894200 -515.81546 -515.81546 -0.41414559 -0.39405679 -0.71819755 -0.13018243 -515.81546 0 894300 -515.81546 -515.81546 -0.10536137 -0.14586695 0.029591976 -0.19980913 -515.81546 0 894400 -515.81546 -515.81546 -0.17286631 -0.14318048 -0.11590616 -0.25951227 -515.81546 0 894500 -515.81546 -515.81546 0.0047870137 0.0023475314 0.0057494366 0.0062640731 -515.81546 0 894552 -515.81546 -515.81546 0.0053230308 0.0019859241 0.0074050947 0.0065780735 -515.81546 0 Loop time of 0.766884 on 1 procs for 462 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 = -515.815319871 -515.81546276 -515.81546276 Force two-norm initial, final = 0.553698 8.00983e-06 Force max component initial, final = 0.399547 5.84991e-06 Final line search alpha, max atom move = 1 5.84991e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68175 | 0.68175 | 0.68175 | 0.0 | 88.90 Neigh | 0.010106 | 0.010106 | 0.010106 | 0.0 | 1.32 Comm | 0.018298 | 0.018298 | 0.018298 | 0.0 | 2.39 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.07 Other | | 0.05607 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28018 ave 28018 max 28018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28018 Ave neighs/atom = 241.534 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 : 894552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894552 -515.75836 -515.75836 78.97403 414.14292 -425.25598 248.03514 -515.75836 0 894600 -515.75875 -515.75875 9.8030864 -6.9916273 15.590217 20.810669 -515.75875 0 894700 -515.75877 -515.75877 -1.2086607 3.0197796 -4.8238437 -1.821918 -515.75877 0 894800 -515.75877 -515.75877 0.061404358 -0.46879019 0.37814686 0.2748564 -515.75877 0 894900 -515.75877 -515.75877 0.16359419 0.010289542 0.32390074 0.15659229 -515.75877 0 895000 -515.75877 -515.75877 -0.0010384937 0.0014988415 -0.0012079349 -0.0034063876 -515.75877 0 895056 -515.75877 -515.75877 -3.2175482e-06 5.6533568e-05 1.0245643e-05 -7.6431855e-05 -515.75877 0 Loop time of 0.916992 on 1 procs for 504 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.758362811 -515.758766616 -515.758766616 Force two-norm initial, final = 0.515789 1.1364e-07 Force max component initial, final = 0.335864 6.03633e-08 Final line search alpha, max atom move = 1 6.03633e-08 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77938 | 0.77938 | 0.77938 | 0.0 | 84.99 Neigh | 0.048391 | 0.048391 | 0.048391 | 0.0 | 5.28 Comm | 0.023157 | 0.023157 | 0.023157 | 0.0 | 2.53 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.06 Other | | 0.06533 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28018 ave 28018 max 28018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28018 Ave neighs/atom = 241.534 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 895056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895056 -515.66066 -515.66066 120.61777 286.49769 -353.57274 428.92836 -515.66066 0 895100 -515.66162 -515.66162 -13.675794 -19.769657 -15.372324 -5.8853998 -515.66162 0 895200 -515.66166 -515.66166 -0.086377245 -0.49953671 -0.00037848726 0.24078346 -515.66166 0 895300 -515.66166 -515.66166 -0.12476198 0.48998847 -0.045553207 -0.81872122 -515.66166 0 895400 -515.66166 -515.66166 0.006341299 -0.0034387416 0.043869822 -0.021407184 -515.66166 0 895424 -515.66166 -515.66166 0.00023443076 0.0014608779 0.00042561979 -0.0011832054 -515.66166 0 Loop time of 0.670546 on 1 procs for 368 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 = -515.660659121 -515.661664752 -515.661664752 Force two-norm initial, final = 0.515395 2.47833e-06 Force max component initial, final = 0.338788 1.1539e-06 Final line search alpha, max atom move = 1 1.1539e-06 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56498 | 0.56498 | 0.56498 | 0.0 | 84.26 Neigh | 0.040919 | 0.040919 | 0.040919 | 0.0 | 6.10 Comm | 0.017192 | 0.017192 | 0.017192 | 0.0 | 2.56 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.07 Other | | 0.0469 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28015 ave 28015 max 28015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28015 Ave neighs/atom = 241.509 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 : 895424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895424 -515.52307 -515.52307 163.02002 141.89423 -266.60022 613.76606 -515.52307 0 895500 -515.52505 -515.52505 3.3400115 -8.3079329 28.705324 -10.377357 -515.52505 0 895600 -515.52507 -515.52507 0.54645124 1.5213703 -0.42157179 0.53955521 -515.52507 0 895700 -515.52507 -515.52507 0.6526624 0.096539236 0.19926131 1.6621866 -515.52507 0 895800 -515.52507 -515.52507 0.0032093261 0.08509147 -0.039335001 -0.036128491 -515.52507 0 895900 -515.52507 -515.52507 -0.0049497827 0.07098204 -0.13040373 0.044572338 -515.52507 0 896000 -515.52507 -515.52507 -7.7003386e-05 -0.00084005381 0.001692523 -0.0010834794 -515.52507 0 896100 -515.52507 -515.52507 -4.295522e-07 -8.2800722e-06 3.2171502e-06 3.7742654e-06 -515.52507 0 896165 -515.52507 -515.52507 9.5436223e-08 -4.008103e-06 2.4075805e-06 1.8868312e-06 -515.52507 0 Loop time of 1.24862 on 1 procs for 741 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 = -515.523069203 -515.525066262 -515.525066262 Force two-norm initial, final = 0.5785 4.35282e-09 Force max component initial, final = 0.484838 3.16672e-09 Final line search alpha, max atom move = 1 3.16672e-09 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0939 | 1.0939 | 1.0939 | 0.0 | 87.61 Neigh | 0.033904 | 0.033904 | 0.033904 | 0.0 | 2.72 Comm | 0.030049 | 0.030049 | 0.030049 | 0.0 | 2.41 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.07 Other | | 0.08969 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28000 ave 28000 max 28000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28000 Ave neighs/atom = 241.379 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 : 896165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896165 -515.35039 -515.35039 209.00247 3.5979588 -171.20296 794.6124 -515.35039 0 896200 -515.35356 -515.35356 -39.188335 -16.092851 -42.591425 -58.88073 -515.35356 0 896300 -515.35376 -515.35376 -0.98171396 3.7345775 0.21071801 -6.8904374 -515.35376 0 896400 -515.35377 -515.35377 -3.3249629 0.98203205 -5.9012862 -5.0556346 -515.35377 0 896500 -515.35377 -515.35377 -0.80652018 -0.091968786 -1.9629099 -0.36468188 -515.35377 0 896600 -515.35377 -515.35377 0.020514394 0.077329187 0.090639026 -0.10642503 -515.35377 0 896700 -515.35377 -515.35377 0.1140827 0.13286218 0.10245178 0.10693414 -515.35377 0 896794 -515.35377 -515.35377 0.00088965529 0.00077814218 -0.0029381177 0.0048289414 -515.35377 0 Loop time of 1.10884 on 1 procs for 629 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 = -515.350394317 -515.353766385 -515.353766385 Force two-norm initial, final = 0.69409 6.76336e-06 Force max component initial, final = 0.627802 3.81481e-06 Final line search alpha, max atom move = 1 3.81481e-06 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95648 | 0.95648 | 0.95648 | 0.0 | 86.26 Neigh | 0.043747 | 0.043747 | 0.043747 | 0.0 | 3.95 Comm | 0.028122 | 0.028122 | 0.028122 | 0.0 | 2.54 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.01 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.07 Other | | 0.07961 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27992 ave 27992 max 27992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27992 Ave neighs/atom = 241.31 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 : 896794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896794 -515.15117 -515.15117 262.54742 -104.39865 -76.231756 968.27266 -515.15117 0 896800 -515.15451 -515.15451 47.984572 73.337766 63.212291 7.4036599 -515.15451 0 896900 -515.15621 -515.15621 23.798386 13.637598 29.546098 28.211462 -515.15621 0 897000 -515.15625 -515.15625 0.9281102 -0.63664053 1.9053439 1.5156272 -515.15625 0 897100 -515.15626 -515.15626 1.0545572 2.7909393 1.5149216 -1.1421891 -515.15626 0 897200 -515.15626 -515.15626 1.7434732 1.4817783 1.6766181 2.0720233 -515.15626 0 897300 -515.15626 -515.15626 -0.36927157 -0.38476785 -0.068356398 -0.65469045 -515.15626 0 897400 -515.15626 -515.15626 -0.015000846 -0.05318471 -0.045317226 0.053499398 -515.15626 0 897500 -515.15626 -515.15626 -0.018949427 -0.015154448 -0.018984706 -0.022709125 -515.15626 0 897600 -515.15626 -515.15626 -8.5662049e-06 1.8058725e-06 4.9961137e-06 -3.2500601e-05 -515.15626 0 897700 -515.15626 -515.15626 2.8398593e-08 3.12904e-08 2.417983e-08 2.9725549e-08 -515.15626 0 897711 -515.15626 -515.15626 -4.7715525e-09 -1.5078413e-08 2.079591e-08 -2.0032154e-08 -515.15626 0 Loop time of 1.58605 on 1 procs for 917 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 = -515.151172929 -515.156256024 -515.156256024 Force two-norm initial, final = 0.833239 2.89489e-11 Force max component initial, final = 0.76519 1.64387e-11 Final line search alpha, max atom move = 1 1.64387e-11 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3768 | 1.3768 | 1.3768 | 0.0 | 86.81 Neigh | 0.054111 | 0.054111 | 0.054111 | 0.0 | 3.41 Comm | 0.038695 | 0.038695 | 0.038695 | 0.0 | 2.44 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.02 Modify | 0.0010705 | 0.0010705 | 0.0010705 | 0.0 | 0.07 Other | | 0.1151 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27976 ave 27976 max 27976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27976 Ave neighs/atom = 241.172 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 : 897711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897711 -514.93714 -514.93714 325.44226 -162.30164 8.9514396 1129.677 -514.93714 0 897800 -514.94411 -514.94411 1.2741663 -10.729437 2.9773701 11.574566 -514.94411 0 897900 -514.94416 -514.94416 4.2465103 7.8531898 -0.55501596 5.4413569 -514.94416 0 898000 -514.94416 -514.94416 -0.68121105 0.015368469 -0.56466044 -1.4943412 -514.94416 0 898100 -514.94416 -514.94416 0.21655942 0.19249757 0.31054977 0.14663092 -514.94416 0 898200 -514.94416 -514.94416 0.0025146094 0.0025175196 0.0021499204 0.0028763881 -514.94416 0 898264 -514.94416 -514.94416 1.7337801e-06 9.8405379e-07 -5.0358521e-07 4.7208717e-06 -514.94416 0 Loop time of 0.959142 on 1 procs for 553 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 = -514.937136053 -514.94415626 -514.94415626 Force two-norm initial, final = 0.969076 1.80576e-08 Force max component initial, final = 0.893036 3.73167e-09 Final line search alpha, max atom move = 1 3.73167e-09 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81554 | 0.81554 | 0.81554 | 0.0 | 85.03 Neigh | 0.050186 | 0.050186 | 0.050186 | 0.0 | 5.23 Comm | 0.024319 | 0.024319 | 0.024319 | 0.0 | 2.54 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.07 Other | | 0.06836 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27960 ave 27960 max 27960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27960 Ave neighs/atom = 241.034 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 : 898264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898264 -514.72209 -514.72209 393.00323 -160.77517 77.967147 1261.8177 -514.72209 0 898300 -514.73035 -514.73035 -5.9133617 20.932855 -25.488455 -13.184486 -514.73035 0 898400 -514.73101 -514.73101 0.95839018 -3.3244652 1.7014509 4.4981849 -514.73101 0 898500 -514.73102 -514.73102 -0.64908449 -2.233056 2.2567774 -1.9709749 -514.73102 0 898600 -514.73102 -514.73102 0.0028526506 0.0018170354 0.036514796 -0.02977388 -514.73102 0 898700 -514.73102 -514.73102 0.0011686441 0.002008871 0.0023580607 -0.00086099924 -514.73102 0 898713 -514.73102 -514.73102 1.6784569e-06 -7.6278209e-05 7.036328e-05 1.09503e-05 -514.73102 0 Loop time of 0.850874 on 1 procs for 449 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 = -514.722087052 -514.731016318 -514.731016318 Force two-norm initial, final = 1.07698 1.38596e-07 Force max component initial, final = 0.997943 6.03735e-08 Final line search alpha, max atom move = 1 6.03735e-08 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71306 | 0.71306 | 0.71306 | 0.0 | 83.80 Neigh | 0.053729 | 0.053729 | 0.053729 | 0.0 | 6.31 Comm | 0.021904 | 0.021904 | 0.021904 | 0.0 | 2.57 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 0.06 Other | | 0.06152 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27928 ave 27928 max 27928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27928 Ave neighs/atom = 240.759 Neighbor list builds = 77 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898713 -514.7685 -514.7685 -95.620414 -33.763984 47.164792 -300.26205 -514.7685 0 898800 -514.76886 -514.76886 -0.40042874 -0.99447597 -0.38156127 0.174751 -514.76886 0 898900 -514.76887 -514.76887 0.63899368 0.38838969 0.85410723 0.67448412 -514.76887 0 899000 -514.76887 -514.76887 -0.072313806 0.17685135 0.20699417 -0.60078693 -514.76887 0 899100 -514.76887 -514.76887 0.10117202 0.2001671 -0.077665504 0.18101446 -514.76887 0 899200 -514.76887 -514.76887 0.00385453 0.011080951 0.0015848158 -0.0011021772 -514.76887 0 899293 -514.76887 -514.76887 -6.1155937e-06 -1.5728815e-05 7.5447326e-07 -3.3724397e-06 -514.76887 0 Loop time of 1.03323 on 1 procs for 580 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 = -514.768499976 -514.76886674 -514.76886674 Force two-norm initial, final = 0.251142 3.81823e-08 Force max component initial, final = 0.23761 1.24451e-08 Final line search alpha, max atom move = 1 1.24451e-08 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90721 | 0.90721 | 0.90721 | 0.0 | 87.80 Neigh | 0.023573 | 0.023573 | 0.023573 | 0.0 | 2.28 Comm | 0.025041 | 0.025041 | 0.025041 | 0.0 | 2.42 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.01 Modify | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 0.07 Other | | 0.07655 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27928 ave 27928 max 27928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27928 Ave neighs/atom = 240.759 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 : 899293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899293 -514.56008 -514.56008 423.77829 -134.65999 113.47897 1292.5159 -514.56008 0 899300 -514.56563 -514.56563 -49.814006 -243.76835 -222.12528 316.45162 -514.56563 0 899400 -514.5696 -514.5696 -3.3608141 -6.7586165 9.7453832 -13.069209 -514.5696 0 899500 -514.56964 -514.56964 -0.57040563 -0.87727592 -2.3083242 1.4743832 -514.56964 0 899600 -514.56964 -514.56964 0.33356792 0.56189334 0.62710907 -0.18829865 -514.56964 0 899700 -514.56964 -514.56964 0.21764615 0.11318485 -0.11631958 0.65607317 -514.56964 0 899800 -514.56964 -514.56964 -0.0032179596 -0.026227251 0.018785539 -0.0022121671 -514.56964 0 899808 -514.56964 -514.56964 -4.8761673e-05 -0.014429313 0.016585653 -0.0023026247 -514.56964 0 Loop time of 0.928453 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 = -514.560079701 -514.569641682 -514.569641682 Force two-norm initial, final = 1.09837 1.80627e-05 Force max component initial, final = 1.02269 1.313e-05 Final line search alpha, max atom move = 1 1.313e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78252 | 0.78252 | 0.78252 | 0.0 | 84.28 Neigh | 0.055995 | 0.055995 | 0.055995 | 0.0 | 6.03 Comm | 0.023724 | 0.023724 | 0.023724 | 0.0 | 2.56 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.00059986 | 0.00059986 | 0.00059986 | 0.0 | 0.06 Other | | 0.06541 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27920 ave 27920 max 27920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27920 Ave neighs/atom = 240.69 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 : 899808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899808 -514.38209 -514.38209 467.46225 -41.398633 140.62651 1303.1589 -514.38209 0 899900 -514.39222 -514.39222 -59.453316 -12.406581 -198.77611 32.822747 -514.39222 0 900000 -514.39228 -514.39228 -2.7247056 4.8265735 -11.595347 -1.4053437 -514.39228 0 900100 -514.39229 -514.39229 1.08474 -0.43908199 -0.42325233 4.1165543 -514.39229 0 900200 -514.39229 -514.39229 -0.0088940898 0.073427683 -0.085682048 -0.014427904 -514.39229 0 900300 -514.39229 -514.39229 -0.011929845 -0.09756748 0.19047084 -0.1286929 -514.39229 0 900400 -514.39229 -514.39229 -0.00119278 -0.026015174 -0.0059145273 0.028351361 -514.39229 0 900497 -514.39229 -514.39229 0.0017750095 0.0029571617 0.0025289051 -0.0001610383 -514.39229 0 Loop time of 1.21507 on 1 procs for 689 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.382093625 -514.392286339 -514.392286339 Force two-norm initial, final = 1.10091 5.63586e-06 Force max component initial, final = 1.0318 2.34345e-06 Final line search alpha, max atom move = 1 2.34345e-06 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0264 | 1.0264 | 1.0264 | 0.0 | 84.47 Neigh | 0.071135 | 0.071135 | 0.071135 | 0.0 | 5.85 Comm | 0.031207 | 0.031207 | 0.031207 | 0.0 | 2.57 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.07 Other | | 0.08539 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27876 ave 27876 max 27876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27876 Ave neighs/atom = 240.31 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 : 900497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900497 -514.23526 -514.23526 487.66774 71.821495 151.28319 1239.8985 -514.23526 0 900500 -514.23663 -514.23663 1176.1143 721.67517 484.18583 2322.4819 -514.23663 0 900600 -514.24494 -514.24494 12.104075 20.65662 0.50701151 15.148595 -514.24494 0 900700 -514.24504 -514.24504 -0.77159843 6.435705 -3.5510757 -5.1994247 -514.24504 0 900800 -514.24504 -514.24504 -1.105567 -4.2660543 2.4659119 -1.5165585 -514.24504 0 900900 -514.24504 -514.24504 -0.36349549 -0.31782278 -0.26361922 -0.50904447 -514.24504 0 901000 -514.24504 -514.24504 -0.11255305 -0.3609076 -0.57733429 0.60058274 -514.24504 0 901100 -514.24504 -514.24504 0.061927918 0.012783802 -0.0082906417 0.18129059 -514.24504 0 901200 -514.24504 -514.24504 -0.0047551545 0.018025315 -0.00092405782 -0.03136672 -514.24504 0 901245 -514.24504 -514.24504 -0.0064787895 -0.019783532 0.0010224322 -0.00067526891 -514.24504 0 Loop time of 1.32858 on 1 procs for 748 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.235257537 -514.245043471 -514.245043471 Force two-norm initial, final = 1.04718 1.65086e-05 Force max component initial, final = 0.982497 1.56903e-05 Final line search alpha, max atom move = 1 1.56903e-05 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1324 | 1.1324 | 1.1324 | 0.0 | 85.24 Neigh | 0.066541 | 0.066541 | 0.066541 | 0.0 | 5.01 Comm | 0.033441 | 0.033441 | 0.033441 | 0.0 | 2.52 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.00088692 | 0.00088692 | 0.00088692 | 0.0 | 0.07 Other | | 0.09507 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27804 ave 27804 max 27804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27804 Ave neighs/atom = 239.69 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 : 901245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901245 -514.12338 -514.12338 470.96309 169.96642 142.03332 1100.8895 -514.12338 0 901300 -514.1311 -514.1311 79.40014 111.28716 145.62041 -18.707154 -514.1311 0 901400 -514.13158 -514.13158 -0.81371529 8.5588253 -7.1649111 -3.83506 -514.13158 0 901500 -514.13159 -514.13159 -5.5950629 -7.2027753 -0.79814191 -8.7842713 -514.13159 0 901600 -514.1316 -514.1316 -0.9411454 -1.1061031 -1.6865931 -0.030740017 -514.1316 0 901700 -514.1316 -514.1316 -0.4602751 -0.4529999 -0.27181096 -0.65601444 -514.1316 0 901800 -514.1316 -514.1316 -0.19570828 0.086820622 -0.50458476 -0.16936069 -514.1316 0 901900 -514.1316 -514.1316 -0.28362784 -0.35458287 -0.12673982 -0.36956082 -514.1316 0 902000 -514.1316 -514.1316 -0.036163811 -0.095096193 -0.046591897 0.033196655 -514.1316 0 902069 -514.1316 -514.1316 0.0082739627 0.0078183814 0.015096071 0.0019074357 -514.1316 0 Loop time of 1.5129 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 = -514.123383481 -514.13159607 -514.13159607 Force two-norm initial, final = 0.936876 1.36505e-05 Force max component initial, final = 0.87311 1.19821e-05 Final line search alpha, max atom move = 1 1.19821e-05 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2572 | 1.2572 | 1.2572 | 0.0 | 83.10 Neigh | 0.10905 | 0.10905 | 0.10905 | 0.0 | 7.21 Comm | 0.039363 | 0.039363 | 0.039363 | 0.0 | 2.60 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.01 Modify | 0.0010035 | 0.0010035 | 0.0010035 | 0.0 | 0.07 Other | | 0.1061 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27741 ave 27741 max 27741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27741 Ave neighs/atom = 239.147 Neighbor list builds = 152 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 : 902069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902069 -514.0454 -514.0454 417.49441 234.57795 118.62837 899.27691 -514.0454 0 902100 -514.05017 -514.05017 30.395044 135.18337 42.69989 -86.698129 -514.05017 0 902200 -514.0512 -514.0512 -3.8322765 -7.5027938 0.81092827 -4.8049641 -514.0512 0 902300 -514.05122 -514.05122 -0.27807593 -0.17636456 -0.51519147 -0.14267174 -514.05122 0 902400 -514.05122 -514.05122 0.45356559 0.26675772 0.44260788 0.65133117 -514.05122 0 902430 -514.05122 -514.05122 0.0010486525 -0.02334556 0.019058452 0.0074330651 -514.05122 0 Loop time of 0.661613 on 1 procs for 361 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.045396898 -514.051219025 -514.051219025 Force two-norm initial, final = 0.778966 3.00415e-05 Force max component initial, final = 0.713838 1.85443e-05 Final line search alpha, max atom move = 1 1.85443e-05 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53443 | 0.53443 | 0.53443 | 0.0 | 80.78 Neigh | 0.064378 | 0.064378 | 0.064378 | 0.0 | 9.73 Comm | 0.01788 | 0.01788 | 0.01788 | 0.0 | 2.70 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.06 Other | | 0.04441 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27701 ave 27701 max 27701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27701 Ave neighs/atom = 238.802 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 : 902430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902430 -513.99704 -513.99704 323.65284 236.33673 84.507329 650.11446 -513.99704 0 902500 -514.00019 -514.00019 -22.589893 -43.578363 -54.732151 30.540836 -514.00019 0 902600 -514.00025 -514.00025 -0.72214866 2.4418671 -1.560169 -3.0481441 -514.00025 0 902700 -514.00026 -514.00026 0.31051456 1.8324398 0.47507764 -1.3759737 -514.00026 0 902800 -514.00026 -514.00026 -0.077039562 0.0041032618 -0.1297329 -0.10548905 -514.00026 0 902900 -514.00026 -514.00026 -0.30071882 -0.26001624 -0.029464213 -0.61267601 -514.00026 0 903000 -514.00026 -514.00026 -0.13273355 -0.21259634 -0.071590185 -0.11401413 -514.00026 0 903100 -514.00026 -514.00026 -0.12324017 -0.11814352 -0.21304913 -0.038527855 -514.00026 0 903200 -514.00026 -514.00026 -0.0053742981 -0.0045726106 -0.0052776897 -0.0062725942 -514.00026 0 903300 -514.00026 -514.00026 -0.00069996231 -0.00094978084 -0.00077012627 -0.00037997982 -514.00026 0 903400 -514.00026 -514.00026 -3.2935183e-06 -4.9029125e-05 1.0549352e-05 2.8599217e-05 -514.00026 0 903427 -514.00026 -514.00026 1.2028251e-07 2.1978995e-07 -4.6883432e-08 1.8794102e-07 -514.00026 0 Loop time of 1.728 on 1 procs for 997 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.99704138 -514.000256631 -514.000256631 Force two-norm initial, final = 0.577481 8.93026e-10 Force max component initial, final = 0.516464 1.74695e-10 Final line search alpha, max atom move = 1 1.74695e-10 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.514 | 1.514 | 1.514 | 0.0 | 87.61 Neigh | 0.042475 | 0.042475 | 0.042475 | 0.0 | 2.46 Comm | 0.042979 | 0.042979 | 0.042979 | 0.0 | 2.49 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.0011463 | 0.0011463 | 0.0011463 | 0.0 | 0.07 Other | | 0.1272 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27685 ave 27685 max 27685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27685 Ave neighs/atom = 238.664 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 : 903427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903427 -513.97302 -513.97302 192.4307 164.71852 42.839264 369.73433 -513.97302 0 903500 -513.97407 -513.97407 11.476054 2.1365414 35.646779 -3.3551582 -513.97407 0 903600 -513.97412 -513.97412 4.8903217 12.275562 7.9742634 -5.5788606 -513.97412 0 903700 -513.97413 -513.97413 -0.38230044 0.82025055 -0.24414826 -1.7230036 -513.97413 0 903800 -513.97413 -513.97413 0.0071545184 0.19271795 -0.12933941 -0.041914979 -513.97413 0 903900 -513.97413 -513.97413 0.0020107605 0.002850186 0.02043623 -0.017254134 -513.97413 0 904000 -513.97413 -513.97413 3.4823295e-05 3.2759718e-05 5.4218833e-05 1.7491334e-05 -513.97413 0 904100 -513.97413 -513.97413 6.6100049e-06 3.8535634e-06 1.7484145e-05 -1.5076939e-06 -513.97413 0 904200 -513.97413 -513.97413 -1.7049395e-08 7.015395e-08 1.7666366e-07 -2.979658e-07 -513.97413 0 904300 -513.97413 -513.97413 -4.813674e-09 9.1807182e-09 -2.7502495e-09 -2.0871491e-08 -513.97413 0 904308 -513.97413 -513.97413 -1.629147e-09 -2.1952171e-09 -2.3910714e-09 -3.0115267e-10 -513.97413 0 Loop time of 1.5384 on 1 procs for 881 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.973022518 -513.974127247 -513.974127247 Force two-norm initial, final = 0.336617 5.22495e-12 Force max component initial, final = 0.293905 1.90138e-12 Final line search alpha, max atom move = 1 1.90138e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3292 | 1.3292 | 1.3292 | 0.0 | 86.40 Neigh | 0.057532 | 0.057532 | 0.057532 | 0.0 | 3.74 Comm | 0.038212 | 0.038212 | 0.038212 | 0.0 | 2.48 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.0010333 | 0.0010333 | 0.0010333 | 0.0 | 0.07 Other | | 0.1123 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27691 ave 27691 max 27691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27691 Ave neighs/atom = 238.716 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 : 904308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904308 -513.96936 -513.96936 38.890266 45.055597 -2.338144 73.953344 -513.96936 0 904400 -513.96945 -513.96945 6.4430896 9.859118 -5.2150963 14.685247 -513.96945 0 904500 -513.96945 -513.96945 1.2505837 0.90440375 -0.1086175 2.9559649 -513.96945 0 904600 -513.96945 -513.96945 0.53937498 -0.0060464208 1.4074368 0.21673451 -513.96945 0 904700 -513.96945 -513.96945 0.80017121 1.2017291 0.66529983 0.53348473 -513.96945 0 904800 -513.96945 -513.96945 -1.1638711 -1.2909051 -1.1543568 -1.0463512 -513.96945 0 904900 -513.96945 -513.96945 -0.14329168 -0.12111753 -0.16916784 -0.13958968 -513.96945 0 905000 -513.96945 -513.96945 -0.0008872419 -0.012093695 0.001072006 0.0083599634 -513.96945 0 905091 -513.96945 -513.96945 1.4859238e-05 4.0619852e-05 -1.2397571e-05 1.6355433e-05 -513.96945 0 Loop time of 1.33267 on 1 procs for 783 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.969361947 -513.969453586 -513.969453586 Force two-norm initial, final = 0.0737697 1.60986e-07 Force max component initial, final = 0.0588078 3.68747e-08 Final line search alpha, max atom move = 1 3.68747e-08 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1855 | 1.1855 | 1.1855 | 0.0 | 88.95 Neigh | 0.016625 | 0.016625 | 0.016625 | 0.0 | 1.25 Comm | 0.031362 | 0.031362 | 0.031362 | 0.0 | 2.35 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.0008955 | 0.0008955 | 0.0008955 | 0.0 | 0.07 Other | | 0.09813 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27685 ave 27685 max 27685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27685 Ave neighs/atom = 238.664 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 : 905091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905091 -513.98503 -513.98503 -119.91575 -87.885189 -48.138775 -223.7233 -513.98503 0 905100 -513.98526 -513.98526 155.02448 139.25469 178.50156 147.3172 -513.98526 0 905200 -513.98548 -513.98548 0.23570856 -1.1447854 0.0096833251 1.8422277 -513.98548 0 905300 -513.98548 -513.98548 -1.7654129 -1.2145334 -3.7389665 -0.34273888 -513.98548 0 905400 -513.98548 -513.98548 -0.99484682 -2.0581311 -0.087539917 -0.8388694 -513.98548 0 905500 -513.98548 -513.98548 1.8054198 1.9578843 0.84118689 2.6171881 -513.98548 0 905600 -513.98548 -513.98548 0.21067513 -0.034034255 0.27600796 0.39005168 -513.98548 0 905700 -513.98548 -513.98548 0.0084792049 0.02404564 -0.12459342 0.12598539 -513.98548 0 905800 -513.98548 -513.98548 0.23656479 0.27904537 0.18978831 0.24086069 -513.98548 0 905860 -513.98548 -513.98548 -0.022936572 -0.02609683 -0.023521988 -0.019190897 -513.98548 0 Loop time of 1.30006 on 1 procs for 769 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.985025198 -513.985481278 -513.985481278 Force two-norm initial, final = 0.203565 3.46678e-05 Force max component initial, final = 0.177918 2.07497e-05 Final line search alpha, max atom move = 1 2.07497e-05 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1394 | 1.1394 | 1.1394 | 0.0 | 87.64 Neigh | 0.034976 | 0.034976 | 0.034976 | 0.0 | 2.69 Comm | 0.031324 | 0.031324 | 0.031324 | 0.0 | 2.41 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 0.07 Other | | 0.09334 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27703 ave 27703 max 27703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27703 Ave neighs/atom = 238.819 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 : 905860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905860 -514.02228 -514.02228 -266.74551 -197.75084 -92.134001 -510.35169 -514.02228 0 905900 -514.02393 -514.02393 32.177622 16.621343 -2.2617844 82.173307 -514.02393 0 906000 -514.02437 -514.02437 7.1192995 32.123101 -3.9295866 -6.835616 -514.02437 0 906100 -514.02439 -514.02439 2.4833036 -7.9877925 9.5873108 5.8503924 -514.02439 0 906200 -514.02439 -514.02439 -0.082108907 -0.12548361 -0.40483687 0.28399376 -514.02439 0 906300 -514.02439 -514.02439 -0.019795256 -0.035223394 -0.036100434 0.01193806 -514.02439 0 906400 -514.02439 -514.02439 0.00011864197 0.00020182632 0.00070963019 -0.00055553061 -514.02439 0 906500 -514.02439 -514.02439 -0.00036258066 -0.00025983689 -0.00039361304 -0.00043429206 -514.02439 0 906600 -514.02439 -514.02439 7.4523434e-06 -7.2223179e-06 -8.8203077e-06 3.8399656e-05 -514.02439 0 906628 -514.02439 -514.02439 6.4048881e-09 -1.003191e-07 -9.6631255e-08 2.1616502e-07 -514.02439 0 Loop time of 1.389 on 1 procs for 768 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.022281665 -514.024389828 -514.024389828 Force two-norm initial, final = 0.45924 9.56801e-10 Force max component initial, final = 0.405769 2.23045e-10 Final line search alpha, max atom move = 1 2.23045e-10 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1811 | 1.1811 | 1.1811 | 0.0 | 85.03 Neigh | 0.073023 | 0.073023 | 0.073023 | 0.0 | 5.26 Comm | 0.034729 | 0.034729 | 0.034729 | 0.0 | 2.50 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.02 Modify | 0.00091124 | 0.00091124 | 0.00091124 | 0.0 | 0.07 Other | | 0.099 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27711 ave 27711 max 27711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27711 Ave neighs/atom = 238.888 Neighbor list builds = 100 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 906628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906628 -514.0858 -514.0858 -385.93161 -252.43798 -131.61708 -773.73976 -514.0858 0 906700 -514.09023 -514.09023 -33.554616 -20.451731 26.287224 -106.49934 -514.09023 0 906800 -514.0904 -514.0904 -7.7253445 -2.4933042 -3.6438038 -17.038926 -514.0904 0 906900 -514.0904 -514.0904 0.5081977 1.9199207 -0.45994885 0.064621232 -514.0904 0 907000 -514.0904 -514.0904 -0.5369719 -0.19148066 -0.83852491 -0.58091012 -514.0904 0 907100 -514.0904 -514.0904 -0.00095857704 0.013428854 -0.045990991 0.029686405 -514.0904 0 907200 -514.0904 -514.0904 0.051878912 0.06518806 0.12688706 -0.036438387 -514.0904 0 907300 -514.0904 -514.0904 0.047888672 0.037267434 0.060714914 0.045683668 -514.0904 0 907400 -514.0904 -514.0904 -0.0051574511 -0.0041711286 -0.0065067299 -0.0047944947 -514.0904 0 907466 -514.0904 -514.0904 -2.912902e-05 -7.7293323e-05 1.4925012e-05 -2.5018748e-05 -514.0904 0 Loop time of 1.5093 on 1 procs for 838 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.085801481 -514.090404575 -514.090404575 Force two-norm initial, final = 0.683192 6.82955e-08 Force max component initial, final = 0.614873 6.13848e-08 Final line search alpha, max atom move = 1 6.13848e-08 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2791 | 1.2791 | 1.2791 | 0.0 | 84.75 Neigh | 0.083901 | 0.083901 | 0.083901 | 0.0 | 5.56 Comm | 0.038074 | 0.038074 | 0.038074 | 0.0 | 2.52 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.00098896 | 0.00098896 | 0.00098896 | 0.0 | 0.07 Other | | 0.107 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27739 ave 27739 max 27739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27739 Ave neighs/atom = 239.129 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 : 907466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907466 -514.18076 -514.18076 -473.59676 -244.32885 -161.74485 -1014.7166 -514.18076 0 907500 -514.18674 -514.18674 -87.478986 -174.40957 -46.06147 -41.965921 -514.18674 0 907600 -514.18808 -514.18808 1.3081568 28.444262 -22.817108 -1.7026842 -514.18808 0 907700 -514.18815 -514.18815 -16.349241 -25.067964 -4.6467167 -19.333041 -514.18815 0 907800 -514.18815 -514.18815 0.12925564 -0.16227508 0.0060361998 0.54400581 -514.18815 0 907900 -514.18815 -514.18815 0.034049877 0.032945575 0.03158419 0.037619867 -514.18815 0 908000 -514.18815 -514.18815 -0.0030151655 0.00077072392 0.0010598394 -0.01087606 -514.18815 0 908072 -514.18815 -514.18815 5.2067948e-05 0.00017402312 0.00024189985 -0.00025971912 -514.18815 0 Loop time of 1.10946 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 = -514.180756034 -514.188152916 -514.188152916 Force two-norm initial, final = 0.8768 4.57352e-07 Force max component initial, final = 0.805793 2.06214e-07 Final line search alpha, max atom move = 1 2.06214e-07 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9208 | 0.9208 | 0.9208 | 0.0 | 83.00 Neigh | 0.082768 | 0.082768 | 0.082768 | 0.0 | 7.46 Comm | 0.028804 | 0.028804 | 0.028804 | 0.0 | 2.60 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.06 Other | | 0.07627 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27775 ave 27775 max 27775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27775 Ave neighs/atom = 239.44 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 : 908072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908072 -514.311 -514.311 -537.99633 -196.88811 -180.8461 -1236.2548 -514.311 0 908100 -514.31899 -514.31899 78.201746 -97.764293 5.1416426 327.22789 -514.31899 0 908200 -514.32096 -514.32096 12.557996 32.176526 56.900162 -51.4027 -514.32096 0 908300 -514.32098 -514.32098 -5.0410119 3.7252232 -11.481916 -7.3663425 -514.32098 0 908400 -514.32098 -514.32098 1.7952471 0.21202419 3.8440463 1.3296707 -514.32098 0 908500 -514.32099 -514.32099 -0.63432336 0.11175082 -1.2668532 -0.74786774 -514.32099 0 908600 -514.32099 -514.32099 -1.8614749 -1.8917723 -1.8921129 -1.8005394 -514.32099 0 908700 -514.32099 -514.32099 -0.33728796 -0.39301705 -0.60404362 -0.014803204 -514.32099 0 908800 -514.32099 -514.32099 -1.2944124 -0.93780269 -1.6117848 -1.3336498 -514.32099 0 908900 -514.32099 -514.32099 0.0003414376 0.0031518485 0.0010861812 -0.0032137169 -514.32099 0 909000 -514.32099 -514.32099 0.0012749915 0.0018478079 0.0012196828 0.00075748389 -514.32099 0 909100 -514.32099 -514.32099 9.9731673e-07 -2.7799369e-07 4.8094985e-07 2.788994e-06 -514.32099 0 909200 -514.32099 -514.32099 -4.1227424e-08 5.2467095e-08 -1.1902084e-07 -5.7128531e-08 -514.32099 0 909250 -514.32099 -514.32099 1.0558584e-08 9.7955986e-10 4.5080964e-08 -1.4384773e-08 -514.32099 0 Loop time of 2.14436 on 1 procs for 1178 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.311001418 -514.320985796 -514.320985796 Force two-norm initial, final = 1.05068 4.23212e-11 Force max component initial, final = 0.980874 3.57388e-11 Final line search alpha, max atom move = 1 3.57388e-11 Iterations, force evaluations = 1178 2356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8114 | 1.8114 | 1.8114 | 0.0 | 84.47 Neigh | 0.12647 | 0.12647 | 0.12647 | 0.0 | 5.90 Comm | 0.054088 | 0.054088 | 0.054088 | 0.0 | 2.52 Output | 0.00030351 | 0.00030351 | 0.00030351 | 0.0 | 0.01 Modify | 0.0013771 | 0.0013771 | 0.0013771 | 0.0 | 0.06 Other | | 0.1507 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27806 ave 27806 max 27806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27806 Ave neighs/atom = 239.707 Neighbor list builds = 176 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909250 -514.47743 -514.47743 -569.62882 -115.50026 -183.28688 -1410.0993 -514.47743 0 909300 -514.48808 -514.48808 -66.728302 -68.007145 -122.25685 -9.9209111 -514.48808 0 909400 -514.48904 -514.48904 7.7819978 12.120485 2.6959457 8.5295627 -514.48904 0 909500 -514.48905 -514.48905 -1.1109915 -3.3502126 1.5737676 -1.5565295 -514.48905 0 909600 -514.48905 -514.48905 -0.15053648 1.0889761 0.012843742 -1.5534292 -514.48905 0 909700 -514.48905 -514.48905 -0.11768679 0.67822818 -0.46306033 -0.56822824 -514.48905 0 909800 -514.48905 -514.48905 -0.11522779 -0.12986105 -0.18200231 -0.033820008 -514.48905 0 909900 -514.48905 -514.48905 -0.04075058 -0.028356651 -0.055011265 -0.038883824 -514.48905 0 910000 -514.48905 -514.48905 0.0040605552 -0.020209245 0.0066414499 0.02574946 -514.48905 0 910100 -514.48905 -514.48905 1.0463269e-05 3.0648064e-05 -1.8301475e-05 1.9043218e-05 -514.48905 0 910200 -514.48905 -514.48905 1.3147092e-07 2.1956912e-07 8.017228e-08 9.4671358e-08 -514.48905 0 910300 -514.48905 -514.48905 -7.7467671e-09 5.9789503e-09 -1.655873e-08 -1.2660522e-08 -514.48905 0 910307 -514.48905 -514.48905 1.5828214e-09 2.1127333e-09 1.9132767e-09 7.2245423e-10 -514.48905 0 Loop time of 1.84064 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.477431939 -514.489051191 -514.489051191 Force two-norm initial, final = 1.18523 3.02027e-12 Force max component initial, final = 1.11777 1.67317e-12 Final line search alpha, max atom move = 1 1.67317e-12 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5992 | 1.5992 | 1.5992 | 0.0 | 86.89 Neigh | 0.062138 | 0.062138 | 0.062138 | 0.0 | 3.38 Comm | 0.044948 | 0.044948 | 0.044948 | 0.0 | 2.44 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.01 Modify | 0.0012226 | 0.0012226 | 0.0012226 | 0.0 | 0.07 Other | | 0.1328 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27882 ave 27882 max 27882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27882 Ave neighs/atom = 240.362 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 : 910307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910307 -514.67571 -514.67571 -561.14253 -12.821447 -164.40108 -1506.2051 -514.67571 0 910400 -514.68729 -514.68729 -16.642415 -11.867046 -11.245985 -26.814214 -514.68729 0 910500 -514.68752 -514.68752 -11.942966 -9.1767936 -7.1205612 -19.531544 -514.68752 0 910600 -514.68754 -514.68754 -4.3278727 -1.6188082 -2.9072364 -8.4575736 -514.68754 0 910700 -514.68755 -514.68755 5.0259284 7.6433938 9.1203626 -1.6859712 -514.68755 0 910800 -514.68755 -514.68755 -0.60142825 -0.37417028 -0.69021553 -0.73989893 -514.68755 0 910900 -514.68755 -514.68755 -0.012612923 -0.022551644 -0.0852292 0.069942074 -514.68755 0 911000 -514.68755 -514.68755 -0.0030251335 -0.0055569271 0.00095310999 -0.0044715834 -514.68755 0 911100 -514.68755 -514.68755 6.8493934e-07 -1.2519787e-06 2.5869742e-06 7.1982243e-07 -514.68755 0 911173 -514.68755 -514.68755 2.5501593e-08 2.3982309e-08 3.5321107e-09 4.899036e-08 -514.68755 0 Loop time of 1.57148 on 1 procs for 866 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.675711307 -514.687551038 -514.687551038 Force two-norm initial, final = 1.25892 4.8092e-11 Force max component initial, final = 1.19287 3.87982e-11 Final line search alpha, max atom move = 1 3.87982e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3236 | 1.3236 | 1.3236 | 0.0 | 84.23 Neigh | 0.097972 | 0.097972 | 0.097972 | 0.0 | 6.23 Comm | 0.039871 | 0.039871 | 0.039871 | 0.0 | 2.54 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.0009954 | 0.0009954 | 0.0009954 | 0.0 | 0.06 Other | | 0.1088 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27898 ave 27898 max 27898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27898 Ave neighs/atom = 240.5 Neighbor list builds = 140 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 911173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911173 -514.89601 -514.89601 -520.84615 77.431286 -127.054 -1512.9157 -514.89601 0 911200 -514.90509 -514.90509 62.452334 -106.10875 67.49397 225.97178 -514.90509 0 911300 -514.90675 -514.90675 -2.0989077 10.493572 69.223588 -86.013883 -514.90675 0 911400 -514.90679 -514.90679 2.1031514 1.2405526 0.3311847 4.7377168 -514.90679 0 911500 -514.90679 -514.90679 1.2227836 0.20727777 2.6773244 0.78374854 -514.90679 0 911600 -514.90679 -514.90679 -0.31260486 0.22279046 -0.97642942 -0.18417561 -514.90679 0 911700 -514.90679 -514.90679 -0.056648387 -0.071608214 -0.051664643 -0.046672305 -514.90679 0 911800 -514.90679 -514.90679 -3.159054e-06 -1.9493919e-07 -9.7857186e-06 5.0349563e-07 -514.90679 0 911900 -514.90679 -514.90679 -2.8841614e-08 -4.5892457e-08 -3.9569417e-08 -1.0629662e-09 -514.90679 0 911908 -514.90679 -514.90679 -1.9185759e-07 -1.6929202e-07 -1.5786371e-07 -2.4841704e-07 -514.90679 0 Loop time of 1.32933 on 1 procs for 735 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.896011265 -514.906788154 -514.906788154 Force two-norm initial, final = 1.26347 2.81176e-10 Force max component initial, final = 1.19722 1.9659e-10 Final line search alpha, max atom move = 1 1.9659e-10 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1245 | 1.1245 | 1.1245 | 0.0 | 84.59 Neigh | 0.078195 | 0.078195 | 0.078195 | 0.0 | 5.88 Comm | 0.033205 | 0.033205 | 0.033205 | 0.0 | 2.50 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.00086331 | 0.00086331 | 0.00086331 | 0.0 | 0.06 Other | | 0.09233 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27902 ave 27902 max 27902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27902 Ave neighs/atom = 240.534 Neighbor list builds = 102 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 911908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911908 -515.12468 -515.12468 -455.67041 133.70525 -69.708114 -1431.0083 -515.12468 0 912000 -515.1334 -515.1334 21.322029 35.5249 8.704202 19.736987 -515.1334 0 912100 -515.13352 -515.13352 -0.49878442 -0.15004747 0.67530323 -2.021609 -515.13352 0 912200 -515.13352 -515.13352 0.25652775 -1.5863203 2.0878392 0.26806435 -515.13352 0 912300 -515.13352 -515.13352 -0.22987544 -0.58204576 0.087645588 -0.19522615 -515.13352 0 912400 -515.13352 -515.13352 -0.0084418004 -0.0042300669 0.0056495292 -0.026744864 -515.13352 0 912500 -515.13352 -515.13352 -0.00011396196 -0.00035044233 0.0004126427 -0.00040408624 -515.13352 0 912600 -515.13352 -515.13352 -1.5188098e-05 -3.7832289e-05 2.4957574e-06 -1.0227763e-05 -515.13352 0 912698 -515.13352 -515.13352 2.0213475e-08 1.8021035e-08 3.6775012e-08 5.8443783e-09 -515.13352 0 Loop time of 1.42121 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 = -515.124675221 -515.133524074 -515.133524074 Force two-norm initial, final = 1.19687 3.85284e-11 Force max component initial, final = 1.13165 2.90695e-11 Final line search alpha, max atom move = 1 2.90695e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2082 | 1.2082 | 1.2082 | 0.0 | 85.01 Neigh | 0.076817 | 0.076817 | 0.076817 | 0.0 | 5.41 Comm | 0.035733 | 0.035733 | 0.035733 | 0.0 | 2.51 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.01 Modify | 0.00094271 | 0.00094271 | 0.00094271 | 0.0 | 0.07 Other | | 0.09939 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27940 ave 27940 max 27940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27940 Ave neighs/atom = 240.862 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 : 912698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912698 -515.3464 -515.3464 -377.18931 140.11148 5.6158634 -1277.2953 -515.3464 0 912700 -515.34673 -515.34673 -195.38291 -321.67952 -304.68378 40.214563 -515.34673 0 912800 -515.35295 -515.35295 19.330549 9.7528381 12.813035 35.425774 -515.35295 0 912900 -515.353 -515.353 7.7686565 7.1111139 5.4382611 10.756595 -515.353 0 913000 -515.353 -515.353 0.45846481 -2.0131091 0.31867325 3.0698303 -515.353 0 913100 -515.353 -515.353 -0.15541002 -0.099419795 -0.17935507 -0.18745519 -515.353 0 913200 -515.353 -515.353 -0.00068987407 -0.0027693531 0.00072639818 -2.6667254e-05 -515.353 0 913279 -515.353 -515.353 2.4757037e-05 2.3548506e-05 2.7176595e-05 2.3546009e-05 -515.353 0 Loop time of 1.06153 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 = -515.346403833 -515.353002219 -515.353002219 Force two-norm initial, final = 1.07021 4.62573e-08 Force max component initial, final = 1.00957 2.14733e-08 Final line search alpha, max atom move = 1 2.14733e-08 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89444 | 0.89444 | 0.89444 | 0.0 | 84.26 Neigh | 0.065516 | 0.065516 | 0.065516 | 0.0 | 6.17 Comm | 0.026931 | 0.026931 | 0.026931 | 0.0 | 2.54 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.07 Other | | 0.07381 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27944 ave 27944 max 27944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27944 Ave neighs/atom = 240.897 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 : 913279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913279 -515.54671 -515.54671 -298.49837 90.315107 92.775428 -1078.5856 -515.54671 0 913300 -515.55068 -515.55068 -6.5896988 -16.144359 -112.48144 108.8567 -515.55068 0 913400 -515.55118 -515.55118 3.7479889 -3.2158944 13.14599 1.3138712 -515.55118 0 913500 -515.55118 -515.55118 -1.3414256 4.335285 0.62735438 -8.9869162 -515.55118 0 913600 -515.55118 -515.55118 -0.22936199 0.68293043 0.60124339 -1.9722598 -515.55118 0 913700 -515.55118 -515.55118 0.01864524 -0.15161046 0.12722967 0.080316505 -515.55118 0 913732 -515.55118 -515.55118 0.07216679 0.065950364 0.016300348 0.13424966 -515.55118 0 Loop time of 0.800631 on 1 procs for 453 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.546712764 -515.55118343 -515.55118343 Force two-norm initial, final = 0.905886 0.000120589 Force max component initial, final = 0.852189 0.000106087 Final line search alpha, max atom move = 1 0.000106087 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68946 | 0.68946 | 0.68946 | 0.0 | 86.11 Neigh | 0.034659 | 0.034659 | 0.034659 | 0.0 | 4.33 Comm | 0.019433 | 0.019433 | 0.019433 | 0.0 | 2.43 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.001008 | 0.001008 | 0.001008 | 0.0 | 0.13 Other | | 0.05595 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27949 ave 27949 max 27949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27949 Ave neighs/atom = 240.94 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 : 913732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913732 -515.71381 -515.71381 -225.00458 -7.6210644 186.52549 -853.91817 -515.71381 0 913800 -515.71644 -515.71644 -11.931697 14.240189 -33.678109 -16.357171 -515.71644 0 913900 -515.71651 -515.71651 3.4553152 4.7375519 5.0554358 0.57295776 -515.71651 0 914000 -515.71651 -515.71651 1.903943 3.5760939 0.82677118 1.3089638 -515.71651 0 914100 -515.71651 -515.71651 0.021608767 0.077064655 0.064791043 -0.077029397 -515.71651 0 914200 -515.71651 -515.71651 -0.00081109735 0.0030926417 0.0062125854 -0.011738519 -515.71651 0 914300 -515.71651 -515.71651 -0.00020514554 -0.00019798745 -0.00022963803 -0.00018781113 -515.71651 0 914315 -515.71651 -515.71651 -1.6192252e-05 2.0951474e-05 -0.00010686759 3.7339365e-05 -515.71651 0 Loop time of 1.0714 on 1 procs for 583 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.713811053 -515.716508948 -515.716508948 Force two-norm initial, final = 0.728554 9.56446e-08 Force max component initial, final = 0.674503 8.43935e-08 Final line search alpha, max atom move = 1 8.43935e-08 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91829 | 0.91829 | 0.91829 | 0.0 | 85.71 Neigh | 0.049419 | 0.049419 | 0.049419 | 0.0 | 4.61 Comm | 0.026782 | 0.026782 | 0.026782 | 0.0 | 2.50 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.07 Other | | 0.07604 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27920 ave 27920 max 27920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27920 Ave neighs/atom = 240.69 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 : 914315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914315 -515.83963 -515.83963 -159.47006 -138.22302 278.83642 -619.02359 -515.83963 0 914400 -515.84101 -515.84101 -12.054568 -10.143467 -2.9152328 -23.105003 -515.84101 0 914500 -515.84102 -515.84102 -1.1265428 2.7711284 -6.0279734 -0.12278359 -515.84102 0 914600 -515.84102 -515.84102 2.4209515 3.9701136 0.3296261 2.9631147 -515.84102 0 914700 -515.84102 -515.84102 0.54753605 0.80016755 0.5530635 0.28937711 -515.84102 0 914800 -515.84102 -515.84102 0.0042816038 0.035413896 0.050102826 -0.072671911 -515.84102 0 914900 -515.84102 -515.84102 0.00058959494 0.00057653597 0.00046119747 0.00073105138 -515.84102 0 915000 -515.84102 -515.84102 3.6352721e-07 -2.7632591e-06 2.5601367e-06 1.2937041e-06 -515.84102 0 915100 -515.84102 -515.84102 1.3315506e-08 -6.3117308e-08 4.7050668e-08 5.6013157e-08 -515.84102 0 915104 -515.84102 -515.84102 2.1937673e-08 2.8841104e-08 2.4559499e-08 1.2412414e-08 -515.84102 0 Loop time of 1.40106 on 1 procs for 789 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.839626889 -515.8410191 -515.8410191 Force two-norm initial, final = 0.57316 3.1697e-11 Force max component initial, final = 0.488876 2.27752e-11 Final line search alpha, max atom move = 1 2.27752e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.214 | 1.214 | 1.214 | 0.0 | 86.65 Neigh | 0.051709 | 0.051709 | 0.051709 | 0.0 | 3.69 Comm | 0.033909 | 0.033909 | 0.033909 | 0.0 | 2.42 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.01 Modify | 0.00095797 | 0.00095797 | 0.00095797 | 0.0 | 0.07 Other | | 0.1002 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27941 ave 27941 max 27941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27941 Ave neighs/atom = 240.871 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 : 915104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915104 -515.92032 -515.92032 -103.15457 -281.43616 360.58187 -388.60943 -515.92032 0 915200 -515.92089 -515.92089 8.4824779 17.848429 4.3372835 3.2617209 -515.92089 0 915300 -515.92089 -515.92089 0.04154315 -0.37689852 0.0038392581 0.49768872 -515.92089 0 915400 -515.92089 -515.92089 2.2361323e-05 -0.0020177291 -0.00026857598 0.0023533891 -515.92089 0 915500 -515.92089 -515.92089 -9.6882018e-06 -1.1224832e-05 -9.2764323e-06 -8.563341e-06 -515.92089 0 915600 -515.92089 -515.92089 2.5482633e-09 3.3446313e-08 -1.1536212e-08 -1.4265311e-08 -515.92089 0 915611 -515.92089 -515.92089 2.9991464e-09 -1.4321729e-08 -1.8695833e-09 2.5188751e-08 -515.92089 0 Loop time of 0.877464 on 1 procs for 507 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.920316114 -515.920889544 -515.920889544 Force two-norm initial, final = 0.486184 2.35306e-11 Force max component initial, final = 0.306872 1.98921e-11 Final line search alpha, max atom move = 1 1.98921e-11 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76532 | 0.76532 | 0.76532 | 0.0 | 87.22 Neigh | 0.026829 | 0.026829 | 0.026829 | 0.0 | 3.06 Comm | 0.021302 | 0.021302 | 0.021302 | 0.0 | 2.43 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.07 Other | | 0.06331 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27897 ave 27897 max 27897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27897 Ave neighs/atom = 240.491 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 : 915611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915611 -515.95627 -515.95627 -55.344876 -414.80207 424.86779 -176.10034 -515.95627 0 915700 -515.95645 -515.95645 4.0122513 1.1040403 9.0005539 1.9321597 -515.95645 0 915800 -515.95645 -515.95645 -0.87233178 -3.1160596 -0.78173798 1.2808022 -515.95645 0 915900 -515.95645 -515.95645 -1.2028864 -2.6886985 -0.95015059 0.030189905 -515.95645 0 916000 -515.95645 -515.95645 -0.33377064 -0.24238141 -0.47851193 -0.28041859 -515.95645 0 916100 -515.95645 -515.95645 5.6380024e-05 0.00019477471 0.00080099992 -0.00082663456 -515.95645 0 916138 -515.95645 -515.95645 9.7313233e-05 0.00014029112 -0.00024243915 0.00039408773 -515.95645 0 Loop time of 0.88242 on 1 procs for 527 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.9562681 -515.956449102 -515.956449102 Force two-norm initial, final = 0.491611 4.25893e-07 Force max component initial, final = 0.335482 3.11185e-07 Final line search alpha, max atom move = 1 3.11185e-07 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78527 | 0.78527 | 0.78527 | 0.0 | 88.99 Neigh | 0.012343 | 0.012343 | 0.012343 | 0.0 | 1.40 Comm | 0.020564 | 0.020564 | 0.020564 | 0.0 | 2.33 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.07 Other | | 0.0635 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27891 ave 27891 max 27891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27891 Ave neighs/atom = 240.44 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 : 916138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916138 -515.95164 -515.95164 -14.10393 -517.96145 466.79881 8.8508515 -515.95164 0 916200 -515.95174 -515.95174 -1.0193808 -1.1634362 -1.411986 -0.48272019 -515.95174 0 916300 -515.95175 -515.95175 0.041142253 0.0016774015 0.063388279 0.058361077 -515.95175 0 916400 -515.95175 -515.95175 0.0042733799 0.009587744 -0.0052961781 0.0085285737 -515.95175 0 916435 -515.95175 -515.95175 0.065031479 0.013070423 0.063920167 0.11810385 -515.95175 0 Loop time of 0.509024 on 1 procs for 297 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.951641052 -515.951745133 -515.951745133 Force two-norm initial, final = 0.550787 0.00010852 Force max component initial, final = 0.408976 9.32521e-05 Final line search alpha, max atom move = 1 9.32521e-05 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45422 | 0.45422 | 0.45422 | 0.0 | 89.23 Neigh | 0.0050964 | 0.0050964 | 0.0050964 | 0.0 | 1.00 Comm | 0.011827 | 0.011827 | 0.011827 | 0.0 | 2.32 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.07 Other | | 0.03744 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27883 ave 27883 max 27883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27883 Ave neighs/atom = 240.371 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 : 916435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916435 -515.91354 -515.91354 23.531145 -575.60506 484.24377 161.95473 -515.91354 0 916500 -515.91376 -515.91376 -1.1503513 -0.4140235 -2.3191083 -0.71792207 -515.91376 0 916600 -515.91376 -515.91376 0.098536936 -0.50613388 0.63312443 0.16862026 -515.91376 0 916700 -515.91376 -515.91376 0.13711905 0.41379196 0.059079957 -0.061514784 -515.91376 0 916800 -515.91376 -515.91376 2.5208072e-06 0.0047470924 -0.0068125464 0.0020730165 -515.91376 0 916838 -515.91376 -515.91376 0.0052210876 -0.0039870639 -0.0033067502 0.022957077 -515.91376 0 Loop time of 0.674622 on 1 procs for 403 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.91354189 -515.913757747 -515.913757747 Force two-norm initial, final = 0.609583 2.00501e-05 Force max component initial, final = 0.454488 1.81257e-05 Final line search alpha, max atom move = 1 1.81257e-05 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5992 | 0.5992 | 0.5992 | 0.0 | 88.82 Neigh | 0.011121 | 0.011121 | 0.011121 | 0.0 | 1.65 Comm | 0.015619 | 0.015619 | 0.015619 | 0.0 | 2.32 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00045967 | 0.00045967 | 0.00045967 | 0.0 | 0.07 Other | | 0.04813 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27875 ave 27875 max 27875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27875 Ave neighs/atom = 240.302 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 : 916838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916838 -515.85102 -515.85102 60.050291 -579.22478 476.88897 282.48669 -515.85102 0 916900 -515.85142 -515.85142 -2.9189287 -6.0015987 -1.7380932 -1.0170942 -515.85142 0 917000 -515.85142 -515.85142 -0.65357392 1.1487269 -3.6100127 0.50056407 -515.85142 0 917100 -515.85142 -515.85142 2.0411648 3.6470398 0.97820238 1.4982524 -515.85142 0 917200 -515.85142 -515.85142 -0.83869153 -0.74112222 -1.0998298 -0.67512254 -515.85142 0 917300 -515.85142 -515.85142 -0.02829452 -0.070459642 -0.037528666 0.023104748 -515.85142 0 917400 -515.85142 -515.85142 -0.00031558006 7.6642767e-05 0.00025729393 -0.0012806769 -515.85142 0 917500 -515.85142 -515.85142 2.9201696e-07 4.1313354e-07 2.0137069e-06 -1.5507896e-06 -515.85142 0 917600 -515.85142 -515.85142 -2.3145822e-07 -9.1781332e-07 -8.0401688e-08 3.0384036e-07 -515.85142 0 917641 -515.85142 -515.85142 -3.1102144e-10 5.7318244e-09 -1.4088397e-09 -5.256049e-09 -515.85142 0 Loop time of 1.35806 on 1 procs for 803 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.851018254 -515.851420826 -515.851420826 Force two-norm initial, final = 0.638349 1.43138e-11 Force max component initial, final = 0.457353 4.52729e-12 Final line search alpha, max atom move = 1 4.52729e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2095 | 1.2095 | 1.2095 | 0.0 | 89.06 Neigh | 0.017214 | 0.017214 | 0.017214 | 0.0 | 1.27 Comm | 0.031938 | 0.031938 | 0.031938 | 0.0 | 2.35 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00089884 | 0.00089884 | 0.00089884 | 0.0 | 0.07 Other | | 0.09833 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27871 ave 27871 max 27871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27871 Ave neighs/atom = 240.267 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 : 917641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917641 -515.77403 -515.77403 97.819033 -526.85171 446.42088 373.88792 -515.77403 0 917700 -515.7746 -515.7746 8.5883771 16.71235 3.4485287 5.6042525 -515.7746 0 917800 -515.77461 -515.77461 -0.19324391 -1.8262627 0.24870032 0.99783067 -515.77461 0 917900 -515.77461 -515.77461 0.76551369 0.23225646 1.2195763 0.84470831 -515.77461 0 918000 -515.77461 -515.77461 -1.7034242 -2.441527 -1.7969097 -0.87183598 -515.77461 0 918100 -515.77461 -515.77461 -0.0016377934 0.071175178 -0.030506243 -0.045582315 -515.77461 0 918200 -515.77461 -515.77461 -0.0024899603 -0.0029760013 -0.0030671083 -0.0014267714 -515.77461 0 918222 -515.77461 -515.77461 0.0015369018 0.00081717601 -0.00089150492 0.0046850342 -515.77461 0 Loop time of 1.05019 on 1 procs for 581 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.77402607 -515.774606518 -515.774606518 Force two-norm initial, final = 0.628747 5.53168e-06 Force max component initial, final = 0.416016 3.69919e-06 Final line search alpha, max atom move = 1 3.69919e-06 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92333 | 0.92333 | 0.92333 | 0.0 | 87.92 Neigh | 0.02358 | 0.02358 | 0.02358 | 0.0 | 2.25 Comm | 0.024992 | 0.024992 | 0.024992 | 0.0 | 2.38 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.07 Other | | 0.07741 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27883 ave 27883 max 27883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27883 Ave neighs/atom = 240.371 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 : 918222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918222 -515.69247 -515.69247 136.42101 -424.70325 395.63657 438.3297 -515.69247 0 918300 -515.69316 -515.69316 -5.7123704 0.38736835 6.5100119 -24.034492 -515.69316 0 918400 -515.69317 -515.69317 0.086714187 -0.98243006 -0.22215224 1.4647249 -515.69317 0 918500 -515.69317 -515.69317 0.091019827 -0.83607895 0.17180539 0.93733304 -515.69317 0 918600 -515.69317 -515.69317 -0.0020370808 -0.014947181 -0.009129409 0.017965348 -515.69317 0 918660 -515.69317 -515.69317 0.0021595816 0.00097556803 0.0029575754 0.0025456013 -515.69317 0 Loop time of 0.725125 on 1 procs for 438 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.692473711 -515.693170186 -515.693170186 Force two-norm initial, final = 0.58568 3.20896e-06 Force max component initial, final = 0.34614 2.33542e-06 Final line search alpha, max atom move = 1 2.33542e-06 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63329 | 0.63329 | 0.63329 | 0.0 | 87.34 Neigh | 0.022089 | 0.022089 | 0.022089 | 0.0 | 3.05 Comm | 0.017956 | 0.017956 | 0.017956 | 0.0 | 2.48 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.0010929 | 0.0010929 | 0.0010929 | 0.0 | 0.15 Other | | 0.0506 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27899 ave 27899 max 27899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27899 Ave neighs/atom = 240.509 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 : 918660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918660 -515.61529 -515.61529 168.7607 -291.55477 328.42018 469.4167 -515.61529 0 918700 -515.61597 -515.61597 -14.585678 -55.738916 8.1989669 3.7829163 -515.61597 0 918800 -515.61601 -515.61601 0.55098475 0.37165686 0.87992952 0.40136788 -515.61601 0 918900 -515.61601 -515.61601 0.29195145 0.63718103 -0.011788339 0.25046165 -515.61601 0 919000 -515.61601 -515.61601 0.27260755 -0.060563562 0.37224794 0.50613827 -515.61601 0 919100 -515.61601 -515.61601 0.0039678761 0.02685797 0.067582048 -0.08253639 -515.61601 0 919200 -515.61601 -515.61601 0.023242888 0.015986426 0.029017358 0.02472488 -515.61601 0 919300 -515.61601 -515.61601 0.014289714 0.00076900267 0.013947792 0.028152346 -515.61601 0 919400 -515.61601 -515.61601 -1.9430049e-05 -0.0060139792 0.0045936583 0.0013620308 -515.61601 0 919500 -515.61601 -515.61601 2.0720386e-07 2.4804485e-07 2.4097426e-07 1.3259246e-07 -515.61601 0 919586 -515.61601 -515.61601 -1.0291327e-08 -9.864477e-09 -1.112886e-08 -9.8806451e-09 -515.61601 0 Loop time of 1.60361 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 = -515.615294785 -515.616007169 -515.616007169 Force two-norm initial, final = 0.520194 1.52525e-11 Force max component initial, final = 0.370724 8.78931e-12 Final line search alpha, max atom move = 1 8.78931e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4262 | 1.4262 | 1.4262 | 0.0 | 88.94 Neigh | 0.0201 | 0.0201 | 0.0201 | 0.0 | 1.25 Comm | 0.037649 | 0.037649 | 0.037649 | 0.0 | 2.35 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.0011189 | 0.0011189 | 0.0011189 | 0.0 | 0.07 Other | | 0.1183 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27939 ave 27939 max 27939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27939 Ave neighs/atom = 240.853 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 : 919586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919586 -515.54969 -515.54969 181.10135 -163.6954 248.71372 458.28574 -515.54969 0 919600 -515.55017 -515.55017 73.199401 57.008115 142.38535 20.204735 -515.55017 0 919700 -515.55029 -515.55029 -3.8872011 -2.994202 -6.3340999 -2.3333015 -515.55029 0 919800 -515.55029 -515.55029 -0.6921983 0.36547467 -2.0138896 -0.42817998 -515.55029 0 919900 -515.5503 -515.5503 -0.21730733 -0.9270853 -0.41705626 0.69221956 -515.5503 0 919999 -515.5503 -515.5503 -0.00010867318 -1.8275602e-05 0.0014952747 -0.0018030186 -515.5503 0 Loop time of 0.708542 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 = -515.549686244 -515.55029515 -515.55029515 Force two-norm initial, final = 0.443236 5.77528e-06 Force max component initial, final = 0.361977 1.42407e-06 Final line search alpha, max atom move = 1 1.42407e-06 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.614 | 0.614 | 0.614 | 0.0 | 86.66 Neigh | 0.026592 | 0.026592 | 0.026592 | 0.0 | 3.75 Comm | 0.017362 | 0.017362 | 0.017362 | 0.0 | 2.45 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.06 Other | | 0.05005 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27927 ave 27927 max 27927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27927 Ave neighs/atom = 240.75 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 : 919999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919999 -515.50081 -515.50081 165.31851 -69.999945 160.36853 405.58694 -515.50081 0 920000 -515.50083 -515.50083 -98.99029 -172.87679 -85.448111 -38.645966 -515.50083 0 920100 -515.50122 -515.50122 -7.5444104 -10.50188 -1.2745401 -10.856811 -515.50122 0 920200 -515.50123 -515.50123 -0.28060686 -0.29887445 -0.56662427 0.023678131 -515.50123 0 920300 -515.50123 -515.50123 -0.004171441 0.037423804 -0.023495658 -0.026442469 -515.50123 0 920400 -515.50123 -515.50123 -0.00017114579 -0.00021389818 -0.00013462713 -0.00016491206 -515.50123 0 920500 -515.50123 -515.50123 -1.4620838e-08 -2.7373316e-09 -1.6712891e-07 1.2600372e-07 -515.50123 0 920582 -515.50123 -515.50123 2.1407982e-08 3.0396591e-08 1.0529296e-08 2.3298059e-08 -515.50123 0 Loop time of 0.995436 on 1 procs for 583 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.500811247 -515.501225457 -515.501225457 Force two-norm initial, final = 0.357363 3.4308e-11 Force max component initial, final = 0.320395 2.40156e-11 Final line search alpha, max atom move = 1 2.40156e-11 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88042 | 0.88042 | 0.88042 | 0.0 | 88.45 Neigh | 0.017691 | 0.017691 | 0.017691 | 0.0 | 1.78 Comm | 0.023787 | 0.023787 | 0.023787 | 0.0 | 2.39 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.07 Other | | 0.07274 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27925 ave 27925 max 27925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27925 Ave neighs/atom = 240.733 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 : 920582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920582 -515.47182 -515.47182 120.589 -21.170898 66.573116 316.36479 -515.47182 0 920600 -515.47197 -515.47197 65.250234 5.8192562 173.80125 16.1302 -515.47197 0 920700 -515.47202 -515.47202 -1.5300173 -1.4466803 -0.84807719 -2.2952943 -515.47202 0 920800 -515.47202 -515.47202 0.25277428 0.75819565 -0.13506457 0.13519176 -515.47202 0 920900 -515.47202 -515.47202 -0.02800236 -0.015733179 0.42035997 -0.48863387 -515.47202 0 921000 -515.47202 -515.47202 -0.096894988 -0.089016422 -0.069460994 -0.13220755 -515.47202 0 921100 -515.47202 -515.47202 6.1260617e-05 0.0001266045 8.6421876e-05 -2.9244528e-05 -515.47202 0 921102 -515.47202 -515.47202 1.2308793e-06 -3.3073106e-06 3.8887167e-06 3.1112319e-06 -515.47202 0 Loop time of 0.908516 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 = -515.471815452 -515.47201585 -515.47201585 Force two-norm initial, final = 0.260106 2.15959e-08 Force max component initial, final = 0.249944 4.64368e-09 Final line search alpha, max atom move = 1 4.64368e-09 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79862 | 0.79862 | 0.79862 | 0.0 | 87.90 Neigh | 0.021152 | 0.021152 | 0.021152 | 0.0 | 2.33 Comm | 0.021526 | 0.021526 | 0.021526 | 0.0 | 2.37 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.06 Other | | 0.06649 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27909 ave 27909 max 27909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27909 Ave neighs/atom = 240.595 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 : 921102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921102 -515.464 -515.464 57.055403 -1.0990988 -28.336964 200.60227 -515.464 0 921200 -515.46406 -515.46406 -1.9182139 0.97337104 -5.6175231 -1.1104895 -515.46406 0 921300 -515.46406 -515.46406 -2.0150567 -1.0539564 -5.5638842 0.57267051 -515.46406 0 921400 -515.46406 -515.46406 -1.2443881 -1.6934926 -2.6072672 0.56759546 -515.46406 0 921500 -515.46406 -515.46406 -0.017360291 -0.027355626 -0.0087996147 -0.015925633 -515.46406 0 921517 -515.46406 -515.46406 0.13364557 0.13706036 0.027808258 0.23606808 -515.46406 0 Loop time of 0.711502 on 1 procs for 415 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.463998334 -515.464056398 -515.464056398 Force two-norm initial, final = 0.161326 0.000217702 Force max component initial, final = 0.1585 0.000186517 Final line search alpha, max atom move = 1 0.000186517 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63225 | 0.63225 | 0.63225 | 0.0 | 88.86 Neigh | 0.0094788 | 0.0094788 | 0.0094788 | 0.0 | 1.33 Comm | 0.01673 | 0.01673 | 0.01673 | 0.0 | 2.35 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.07 Other | | 0.05247 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27919 ave 27919 max 27919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27919 Ave neighs/atom = 240.681 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 : 921517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921517 -515.47699 -515.47699 -8.5725641 20.198885 -119.96242 74.04584 -515.47699 0 921600 -515.47703 -515.47703 0.2615505 -1.1819358 0.13727107 1.8293163 -515.47703 0 921700 -515.47703 -515.47703 -0.16510958 0.53354979 0.11124706 -1.1401256 -515.47703 0 921800 -515.47703 -515.47703 -0.71049885 -1.2089374 -0.75519804 -0.16736112 -515.47703 0 921900 -515.47703 -515.47703 0.075773327 0.48275717 -0.43657172 0.18113453 -515.47703 0 922000 -515.47703 -515.47703 0.0052193558 -0.024885424 0.01596866 0.024574832 -515.47703 0 922089 -515.47703 -515.47703 -0.0011926073 0.0061853611 -0.011283401 0.0015202183 -515.47703 0 Loop time of 0.944297 on 1 procs for 572 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.476988827 -515.477033329 -515.477033329 Force two-norm initial, final = 0.118665 1.07546e-05 Force max component initial, final = 0.0947891 8.91601e-06 Final line search alpha, max atom move = 1 8.91601e-06 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84349 | 0.84349 | 0.84349 | 0.0 | 89.32 Neigh | 0.0091918 | 0.0091918 | 0.0091918 | 0.0 | 0.97 Comm | 0.021927 | 0.021927 | 0.021927 | 0.0 | 2.32 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.07 Other | | 0.06893 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 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 : 922089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922089 -515.50895 -515.50895 -60.002397 72.215783 -205.05264 -47.170335 -515.50895 0 922100 -515.50909 -515.50909 13.903367 17.494707 4.3847389 19.830657 -515.50909 0 922200 -515.5091 -515.5091 -1.7360915 -1.2116379 -3.56145 -0.43518659 -515.5091 0 922300 -515.5091 -515.5091 -0.57621488 -0.63849847 -0.46893998 -0.62120618 -515.5091 0 922400 -515.5091 -515.5091 0.014263762 0.033609918 0.014581169 -0.0053998016 -515.5091 0 922500 -515.5091 -515.5091 -0.004449654 -0.0046054436 -0.0048795442 -0.0038639743 -515.5091 0 922600 -515.5091 -515.5091 -2.8935224e-06 2.8662606e-06 -1.0423549e-05 -1.123279e-06 -515.5091 0 922700 -515.5091 -515.5091 -6.191011e-08 -1.3588426e-07 -2.8197263e-08 -2.1648808e-08 -515.5091 0 922741 -515.5091 -515.5091 1.4754649e-07 1.5501259e-07 1.3184587e-07 1.5578102e-07 -515.5091 0 Loop time of 1.09613 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 = -515.508954474 -515.509103018 -515.509103018 Force two-norm initial, final = 0.187989 2.07097e-10 Force max component initial, final = 0.162022 1.23086e-10 Final line search alpha, max atom move = 1 1.23086e-10 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98064 | 0.98064 | 0.98064 | 0.0 | 89.46 Neigh | 0.0075221 | 0.0075221 | 0.0075221 | 0.0 | 0.69 Comm | 0.025646 | 0.025646 | 0.025646 | 0.0 | 2.34 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.06 Other | | 0.0814 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27951 ave 27951 max 27951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27951 Ave neighs/atom = 240.957 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 : 922741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922741 -515.55665 -515.55665 -90.598722 161.47805 -282.40647 -150.86775 -515.55665 0 922800 -515.55695 -515.55695 -2.041988 -2.7529282 -4.2927662 0.91973019 -515.55695 0 922900 -515.55696 -515.55696 -0.50371157 0.22945727 -0.90104808 -0.8395439 -515.55696 0 923000 -515.55696 -515.55696 -0.017635939 -0.44257271 0.3760506 0.013614295 -515.55696 0 923100 -515.55696 -515.55696 0.36941679 0.4649088 0.28580452 0.35753706 -515.55696 0 923200 -515.55696 -515.55696 0.00045102031 -0.0030954314 0.0015403951 0.0029080972 -515.55696 0 923300 -515.55696 -515.55696 0.0029960044 0.0024058461 0.0011158168 0.0054663503 -515.55696 0 923400 -515.55696 -515.55696 7.6358093e-05 8.5503723e-05 6.5653274e-05 7.7917281e-05 -515.55696 0 923500 -515.55696 -515.55696 1.4020494e-05 5.2656152e-06 2.394107e-05 1.2854798e-05 -515.55696 0 923521 -515.55696 -515.55696 -1.9175304e-07 -7.914737e-07 2.088653e-07 7.3492847e-09 -515.55696 0 Loop time of 1.32018 on 1 procs for 780 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.556648223 -515.55695512 -515.55695512 Force two-norm initial, final = 0.296915 6.50871e-10 Force max component initial, final = 0.223133 6.25256e-10 Final line search alpha, max atom move = 1 6.25256e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1721 | 1.1721 | 1.1721 | 0.0 | 88.78 Neigh | 0.018496 | 0.018496 | 0.018496 | 0.0 | 1.40 Comm | 0.031135 | 0.031135 | 0.031135 | 0.0 | 2.36 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.02 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.07 Other | | 0.09736 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27989 ave 27989 max 27989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27989 Ave neighs/atom = 241.284 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 : 923521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923521 -515.61522 -515.61522 -100.53791 275.03091 -350.5231 -226.12155 -515.61522 0 923600 -515.61566 -515.61566 5.6213257 6.9274678 2.1151621 7.8213472 -515.61566 0 923700 -515.61566 -515.61566 0.65090892 1.7976578 0.59717727 -0.4421083 -515.61566 0 923800 -515.61566 -515.61566 -0.26438624 -0.42502924 -0.36904837 0.00091889607 -515.61566 0 923900 -515.61566 -515.61566 -4.009837e-05 0.0026018007 0.0025674183 -0.0052895141 -515.61566 0 924000 -515.61566 -515.61566 -0.00090102462 -0.00038056747 -0.00044869288 -0.0018738135 -515.61566 0 924100 -515.61566 -515.61566 4.0927543e-05 -0.00018873469 0.00015347327 0.00015804405 -515.61566 0 924200 -515.61566 -515.61566 2.6235874e-08 2.3055213e-07 8.4853219e-08 -2.3669773e-07 -515.61566 0 924300 -515.61566 -515.61566 -6.0421493e-09 -1.289367e-08 -5.3479602e-09 1.1518236e-10 -515.61566 0 924352 -515.61566 -515.61566 -2.5468832e-09 -2.6660573e-09 -2.1178188e-09 -2.8567735e-09 -515.61566 0 Loop time of 1.40768 on 1 procs for 831 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.615216898 -515.615659485 -515.615659485 Force two-norm initial, final = 0.407369 5.83918e-12 Force max component initial, final = 0.276931 2.257e-12 Final line search alpha, max atom move = 1 2.257e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2423 | 1.2423 | 1.2423 | 0.0 | 88.25 Neigh | 0.028927 | 0.028927 | 0.028927 | 0.0 | 2.05 Comm | 0.033349 | 0.033349 | 0.033349 | 0.0 | 2.37 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.00096226 | 0.00096226 | 0.00096226 | 0.0 | 0.07 Other | | 0.1019 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28001 ave 28001 max 28001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28001 Ave neighs/atom = 241.388 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 : 924352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924352 -515.678 -515.678 -95.031955 385.42126 -406.55387 -263.96325 -515.678 0 924400 -515.67848 -515.67848 11.205389 -5.4604778 14.333179 24.743466 -515.67848 0 924500 -515.6785 -515.6785 2.883335 3.1465118 1.496089 4.0074043 -515.6785 0 924600 -515.6785 -515.6785 0.049220656 -0.36862751 -1.0717834 1.5880729 -515.6785 0 924700 -515.6785 -515.6785 0.18095675 0.60089408 0.26725599 -0.32527981 -515.6785 0 924800 -515.6785 -515.6785 0.0012834919 0.0021464745 -0.0037379221 0.0054419234 -515.6785 0 924824 -515.6785 -515.6785 -9.1171418e-05 0.001588585 -0.0021588316 0.0002967324 -515.6785 0 Loop time of 0.819917 on 1 procs for 472 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.678003308 -515.678498318 -515.678498318 Force two-norm initial, final = 0.499529 2.28576e-06 Force max component initial, final = 0.32117 1.70558e-06 Final line search alpha, max atom move = 1 1.70558e-06 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72297 | 0.72297 | 0.72297 | 0.0 | 88.18 Neigh | 0.015918 | 0.015918 | 0.015918 | 0.0 | 1.94 Comm | 0.019536 | 0.019536 | 0.019536 | 0.0 | 2.38 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.07 Other | | 0.06079 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27989 ave 27989 max 27989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27989 Ave neighs/atom = 241.284 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 : 924824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924824 -515.73669 -515.73669 -76.157473 475.20153 -446.65354 -257.0204 -515.73669 0 924900 -515.73713 -515.73713 -1.3739098 0.57118985 0.16571654 -4.8586357 -515.73713 0 925000 -515.73713 -515.73713 0.21330979 -0.54630058 1.5421745 -0.35594459 -515.73713 0 925100 -515.73713 -515.73713 -0.013211421 -0.023465093 -0.0087821955 -0.0073869739 -515.73713 0 925200 -515.73713 -515.73713 7.426469e-06 -2.6359138e-05 5.5506102e-05 -6.867557e-06 -515.73713 0 925300 -515.73713 -515.73713 1.5073321e-06 1.3512546e-06 1.7875673e-06 1.3831743e-06 -515.73713 0 925400 -515.73713 -515.73713 -1.3310783e-09 -8.0275424e-08 2.0206679e-08 5.6075511e-08 -515.73713 0 925410 -515.73713 -515.73713 -9.3812897e-11 -1.5348881e-08 -7.4228114e-10 1.5809724e-08 -515.73713 0 Loop time of 0.995978 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 = -515.736694119 -515.737130917 -515.737130917 Force two-norm initial, final = 0.560785 1.85317e-11 Force max component initial, final = 0.375368 1.24888e-11 Final line search alpha, max atom move = 1 1.24888e-11 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87743 | 0.87743 | 0.87743 | 0.0 | 88.10 Neigh | 0.021041 | 0.021041 | 0.021041 | 0.0 | 2.11 Comm | 0.023831 | 0.023831 | 0.023831 | 0.0 | 2.39 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.07 Other | | 0.07285 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28017 ave 28017 max 28017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28017 Ave neighs/atom = 241.526 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 : 925410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925410 -515.78194 -515.78194 -46.457775 530.20369 -467.04957 -202.52744 -515.78194 0 925500 -515.78223 -515.78223 -0.31115613 2.893085 4.1261078 -7.9526612 -515.78223 0 925600 -515.78223 -515.78223 -0.22740765 -0.18785919 -0.2748469 -0.21951686 -515.78223 0 925700 -515.78223 -515.78223 -0.053427385 -0.12446274 -0.25664415 0.22082473 -515.78223 0 925800 -515.78223 -515.78223 -0.00070888954 -0.00037483913 -0.00016145728 -0.0015903722 -515.78223 0 925900 -515.78223 -515.78223 4.6801925e-07 4.5535746e-07 4.8099407e-07 4.6770623e-07 -515.78223 0 925941 -515.78223 -515.78223 -5.2130098e-09 -1.9563849e-10 -1.3151833e-08 -2.2915576e-09 -515.78223 0 Loop time of 0.928117 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 = -515.781940621 -515.782234356 -515.782234356 Force two-norm initial, final = 0.584102 2.52739e-11 Force max component initial, final = 0.418784 1.03899e-11 Final line search alpha, max atom move = 1 1.03899e-11 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81224 | 0.81224 | 0.81224 | 0.0 | 87.51 Neigh | 0.023655 | 0.023655 | 0.023655 | 0.0 | 2.55 Comm | 0.022699 | 0.022699 | 0.022699 | 0.0 | 2.45 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00061774 | 0.00061774 | 0.00061774 | 0.0 | 0.07 Other | | 0.06876 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28017 ave 28017 max 28017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28017 Ave neighs/atom = 241.526 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 : 925941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925941 -515.80429 -515.80429 -9.6627025 539.0891 -464.96955 -103.10766 -515.80429 0 926000 -515.80443 -515.80443 -14.434276 -24.081977 -15.507296 -3.7135558 -515.80443 0 926100 -515.80443 -515.80443 -2.4195516 -0.81844221 -2.381273 -4.0589396 -515.80443 0 926200 -515.80443 -515.80443 0.38190319 0.384734 -0.42414185 1.1851174 -515.80443 0 926300 -515.80443 -515.80443 -0.035826728 -0.033326122 -0.03613502 -0.038019041 -515.80443 0 926400 -515.80443 -515.80443 -2.5258e-06 1.844337e-05 2.3540948e-05 -4.9561718e-05 -515.80443 0 926500 -515.80443 -515.80443 -1.9748693e-06 -1.6100093e-06 -2.6119967e-06 -1.702602e-06 -515.80443 0 926591 -515.80443 -515.80443 5.0615062e-09 -7.5541973e-09 2.2181111e-08 5.5760455e-10 -515.80443 0 Loop time of 1.09732 on 1 procs for 650 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.804287817 -515.804433026 -515.804433026 Force two-norm initial, final = 0.56889 2.72901e-11 Force max component initial, final = 0.425782 1.75229e-11 Final line search alpha, max atom move = 1 1.75229e-11 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97724 | 0.97724 | 0.97724 | 0.0 | 89.06 Neigh | 0.012377 | 0.012377 | 0.012377 | 0.0 | 1.13 Comm | 0.025689 | 0.025689 | 0.025689 | 0.0 | 2.34 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.07 Other | | 0.08112 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28027 ave 28027 max 28027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28027 Ave neighs/atom = 241.612 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 : 926591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926591 -515.79528 -515.79528 30.500715 496.73669 -439.3048 34.070261 -515.79528 0 926600 -515.79539 -515.79539 -3.1661606 -10.121717 14.089811 -13.466576 -515.79539 0 926700 -515.79539 -515.79539 1.4961526 2.7517319 1.5071334 0.22959245 -515.79539 0 926800 -515.79539 -515.79539 -0.62363587 -0.79298064 -1.504357 0.42642999 -515.79539 0 926900 -515.79539 -515.79539 -0.44120567 0.27595306 -0.57966071 -1.0199094 -515.79539 0 927000 -515.79539 -515.79539 -0.037852382 0.04014197 -0.016441213 -0.1372579 -515.79539 0 927020 -515.79539 -515.79539 -0.07605075 -0.037617292 -0.09395703 -0.096577927 -515.79539 0 Loop time of 0.72207 on 1 procs for 429 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.795284248 -515.795390185 -515.795390185 Force two-norm initial, final = 0.524991 0.000124798 Force max component initial, final = 0.392325 7.62785e-05 Final line search alpha, max atom move = 1 7.62785e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64775 | 0.64775 | 0.64775 | 0.0 | 89.71 Neigh | 0.002491 | 0.002491 | 0.002491 | 0.0 | 0.34 Comm | 0.017324 | 0.017324 | 0.017324 | 0.0 | 2.40 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.07 Other | | 0.05387 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28010 ave 28010 max 28010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28010 Ave neighs/atom = 241.466 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 : 927020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927020 -515.7486 -515.7486 71.250232 406.25577 -391.15461 198.64954 -515.7486 0 927100 -515.7489 -515.7489 -6.9638887 -11.405674 -6.2807232 -3.2052685 -515.7489 0 927200 -515.7489 -515.7489 -2.1782035 -3.6006015 -1.3605051 -1.5735039 -515.7489 0 927300 -515.7489 -515.7489 -1.6793568 -2.2047098 -1.4618675 -1.3714931 -515.7489 0 927400 -515.7489 -515.7489 -0.91278946 -1.1909366 -0.70935284 -0.83807891 -515.7489 0 927500 -515.7489 -515.7489 0.00079623146 0.00086374949 0.00058559931 0.00093934557 -515.7489 0 927573 -515.7489 -515.7489 1.2670021e-05 -4.3587977e-05 4.4581973e-05 3.7016066e-05 -515.7489 0 Loop time of 0.957625 on 1 procs for 553 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.74860491 -515.748902412 -515.748902412 Force two-norm initial, final = 0.47829 6.87916e-08 Force max component initial, final = 0.320869 3.52207e-08 Final line search alpha, max atom move = 1 3.52207e-08 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83529 | 0.83529 | 0.83529 | 0.0 | 87.23 Neigh | 0.027251 | 0.027251 | 0.027251 | 0.0 | 2.85 Comm | 0.023513 | 0.023513 | 0.023513 | 0.0 | 2.46 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.07 Other | | 0.07076 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28022 ave 28022 max 28022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28022 Ave neighs/atom = 241.569 Neighbor list builds = 38 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 927573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927573 -515.66101 -515.66101 111.77593 279.40856 -323.46144 379.38068 -515.66101 0 927600 -515.66179 -515.66179 7.8462514 -45.226353 25.485314 43.279792 -515.66179 0 927700 -515.66183 -515.66183 -0.38438455 0.4270621 -0.43665188 -1.1435639 -515.66183 0 927800 -515.66183 -515.66183 0.0045764429 0.026125456 0.054426066 -0.066822194 -515.66183 0 927900 -515.66183 -515.66183 -0.0005102596 -0.081095943 0.037823956 0.041741208 -515.66183 0 928000 -515.66183 -515.66183 -5.0505992e-06 -2.3011345e-05 -4.734551e-05 5.5205058e-05 -515.66183 0 928076 -515.66183 -515.66183 3.7820428e-09 1.2427457e-07 1.0462006e-07 -2.1754851e-07 -515.66183 0 Loop time of 0.842583 on 1 procs for 503 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.661007135 -515.661825764 -515.661825764 Force two-norm initial, final = 0.470816 3.43148e-10 Force max component initial, final = 0.299661 1.71825e-10 Final line search alpha, max atom move = 1 1.71825e-10 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74097 | 0.74097 | 0.74097 | 0.0 | 87.94 Neigh | 0.019038 | 0.019038 | 0.019038 | 0.0 | 2.26 Comm | 0.020441 | 0.020441 | 0.020441 | 0.0 | 2.43 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.07 Other | | 0.06142 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28003 ave 28003 max 28003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28003 Ave neighs/atom = 241.405 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 : 928076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928076 -515.53297 -515.53297 152.74347 134.76248 -241.65952 565.12743 -515.53297 0 928100 -515.53452 -515.53452 38.638249 21.494851 66.456907 27.962989 -515.53452 0 928200 -515.53469 -515.53469 0.53872101 0.4006474 0.78071849 0.43479715 -515.53469 0 928300 -515.53469 -515.53469 -0.45658969 -0.2918212 -0.15140229 -0.92654559 -515.53469 0 928400 -515.53469 -515.53469 0.47301469 0.32543679 0.031327999 1.0622793 -515.53469 0 928500 -515.53469 -515.53469 0.016596496 0.057800387 -0.018554836 0.010543936 -515.53469 0 928600 -515.53469 -515.53469 -0.0002088188 -0.00086291515 0.0039087938 -0.003672335 -515.53469 0 928700 -515.53469 -515.53469 -2.1591419e-06 -1.4769704e-05 -1.0720462e-05 1.9012741e-05 -515.53469 0 928800 -515.53469 -515.53469 3.4307623e-08 -2.5367975e-08 1.5237467e-08 1.1305338e-07 -515.53469 0 928879 -515.53469 -515.53469 1.9451903e-08 5.5620697e-08 -1.6881306e-08 1.9616319e-08 -515.53469 0 Loop time of 1.35378 on 1 procs for 803 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.532967504 -515.534688339 -515.534688339 Force two-norm initial, final = 0.533208 4.85986e-11 Force max component initial, final = 0.446422 4.39446e-11 Final line search alpha, max atom move = 1 4.39446e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1794 | 1.1794 | 1.1794 | 0.0 | 87.12 Neigh | 0.042238 | 0.042238 | 0.042238 | 0.0 | 3.12 Comm | 0.033269 | 0.033269 | 0.033269 | 0.0 | 2.46 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.01 Modify | 0.00090384 | 0.00090384 | 0.00090384 | 0.0 | 0.07 Other | | 0.09782 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27992 ave 27992 max 27992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27992 Ave neighs/atom = 241.31 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 : 928879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928879 -515.36891 -515.36891 196.37209 -5.2773036 -153.25755 747.65113 -515.36891 0 928900 -515.37159 -515.37159 3.857851 -42.900091 12.265766 42.207877 -515.37159 0 929000 -515.3719 -515.3719 2.7785029 3.4308626 1.137882 3.7667642 -515.3719 0 929100 -515.37191 -515.37191 0.50257118 1.1760621 0.49467703 -0.16302564 -515.37191 0 929200 -515.37191 -515.37191 0.48041464 1.7263733 -1.0112 0.72607061 -515.37191 0 929300 -515.37191 -515.37191 -0.0043788467 -0.017950365 0.019602424 -0.014788599 -515.37191 0 929400 -515.37191 -515.37191 -0.00086380557 0.00054098623 -0.00055484233 -0.0025775606 -515.37191 0 929500 -515.37191 -515.37191 -1.6267509e-06 5.7570105e-06 -1.4869891e-05 4.2326284e-06 -515.37191 0 929591 -515.37191 -515.37191 -1.2875899e-08 -3.9732604e-07 4.2680773e-07 -6.8109384e-08 -515.37191 0 Loop time of 1.22635 on 1 procs for 712 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.368910683 -515.371910109 -515.371910109 Force two-norm initial, final = 0.652616 1.82822e-09 Force max component initial, final = 0.590699 3.37287e-10 Final line search alpha, max atom move = 1 3.37287e-10 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0503 | 1.0503 | 1.0503 | 0.0 | 85.65 Neigh | 0.056341 | 0.056341 | 0.056341 | 0.0 | 4.59 Comm | 0.030822 | 0.030822 | 0.030822 | 0.0 | 2.51 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.07 Other | | 0.08788 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27968 ave 27968 max 27968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27968 Ave neighs/atom = 241.103 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 : 929591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929591 -515.17705 -515.17705 245.73737 -117.56103 -67.788574 922.56171 -515.17705 0 929600 -515.18059 -515.18059 -204.61491 -395.73024 -150.58397 -67.530512 -515.18059 0 929700 -515.18165 -515.18165 -6.6928309 -0.53197729 -12.103045 -7.44347 -515.18165 0 929800 -515.18165 -515.18165 -0.72836936 -0.42328103 -0.97591856 -0.7859085 -515.18165 0 929900 -515.18165 -515.18165 0.78021093 1.3088913 1.0217555 0.0099859706 -515.18165 0 930000 -515.18165 -515.18165 0.087003557 0.14236328 0.041116367 0.077531021 -515.18165 0 930100 -515.18165 -515.18165 2.9873781e-05 0.00036595238 -0.00017448655 -0.00010184449 -515.18165 0 930155 -515.18165 -515.18165 -3.1467089e-05 -0.00016363318 -2.9801763e-05 9.903368e-05 -515.18165 0 Loop time of 1.00414 on 1 procs for 564 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 = -515.177051649 -515.181652202 -515.181652202 Force two-norm initial, final = 0.795564 1.55336e-07 Force max component initial, final = 0.729053 1.29371e-07 Final line search alpha, max atom move = 1 1.29371e-07 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86896 | 0.86896 | 0.86896 | 0.0 | 86.54 Neigh | 0.036317 | 0.036317 | 0.036317 | 0.0 | 3.62 Comm | 0.024733 | 0.024733 | 0.024733 | 0.0 | 2.46 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.07 Other | | 0.07325 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27968 ave 27968 max 27968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27968 Ave neighs/atom = 241.103 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 : 930155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930155 -514.9688 -514.9688 303.16114 -181.28753 8.2934753 1082.4775 -514.9688 0 930200 -514.97481 -514.97481 13.640654 20.247003 21.02044 -0.34548125 -514.97481 0 930300 -514.9752 -514.9752 0.357618 -3.2022734 0.94342437 3.331703 -514.9752 0 930400 -514.9752 -514.9752 -0.008640908 -0.41877813 1.120719 -0.72786356 -514.9752 0 930500 -514.9752 -514.9752 0.021553925 0.045725661 0.022738324 -0.0038022092 -514.9752 0 930600 -514.9752 -514.9752 0.00014246789 6.8407361e-05 0.00023219611 0.0001268002 -514.9752 0 930700 -514.9752 -514.9752 6.8433394e-07 2.3919023e-06 2.5543263e-07 -5.9433312e-07 -514.9752 0 930800 -514.9752 -514.9752 -1.7514001e-07 -2.1651055e-07 -1.515082e-07 -1.5740128e-07 -514.9752 0 930832 -514.9752 -514.9752 -1.890473e-08 -7.8295213e-09 -2.8220706e-08 -2.0663963e-08 -514.9752 0 Loop time of 1.16283 on 1 procs for 677 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.968801627 -514.975204306 -514.975204306 Force two-norm initial, final = 0.93187 2.89005e-11 Force max component initial, final = 0.855687 2.23149e-11 Final line search alpha, max atom move = 1 2.23149e-11 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0069 | 1.0069 | 1.0069 | 0.0 | 86.59 Neigh | 0.042329 | 0.042329 | 0.042329 | 0.0 | 3.64 Comm | 0.028753 | 0.028753 | 0.028753 | 0.0 | 2.47 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 0.07 Other | | 0.08397 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27932 ave 27932 max 27932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27932 Ave neighs/atom = 240.793 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 : 930832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930832 -514.75761 -514.75761 366.05375 -185.31616 69.96124 1213.5162 -514.75761 0 930900 -514.76565 -514.76565 -15.618416 -11.614406 6.2664617 -41.507304 -514.76565 0 931000 -514.76579 -514.76579 4.3898945 1.9055862 3.2635967 8.0005005 -514.76579 0 931100 -514.76579 -514.76579 3.3821689 5.5886128 1.6403731 2.917521 -514.76579 0 931200 -514.76579 -514.76579 -10.912649 -14.713824 -3.0457795 -14.978343 -514.76579 0 931300 -514.76579 -514.76579 0.30800722 0.50230073 0.1804937 0.24122723 -514.76579 0 931400 -514.76579 -514.76579 -0.32742685 -0.55646973 -0.19480801 -0.23100281 -514.76579 0 931492 -514.76579 -514.76579 -0.018525285 -0.013529467 -0.030678679 -0.011367708 -514.76579 0 Loop time of 1.13233 on 1 procs for 660 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.757605504 -514.765790309 -514.765790309 Force two-norm initial, final = 1.03913 3.18739e-05 Force max component initial, final = 0.959668 2.42708e-05 Final line search alpha, max atom move = 1 2.42708e-05 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96976 | 0.96976 | 0.96976 | 0.0 | 85.64 Neigh | 0.053461 | 0.053461 | 0.053461 | 0.0 | 4.72 Comm | 0.028344 | 0.028344 | 0.028344 | 0.0 | 2.50 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.07 Other | | 0.07985 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27928 ave 27928 max 27928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27928 Ave neighs/atom = 240.759 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 : 931492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931492 -514.81216 -514.81216 -116.18419 -42.692758 58.902205 -364.762 -514.81216 0 931500 -514.81248 -514.81248 215.09462 145.76341 359.94905 139.57141 -514.81248 0 931600 -514.8127 -514.8127 3.7950205 6.3477246 3.1041892 1.9331478 -514.8127 0 931700 -514.8127 -514.8127 0.71144642 -0.068692323 -0.28595958 2.4889912 -514.8127 0 931800 -514.8127 -514.8127 -0.0083810992 -0.0069476436 -0.010851581 -0.0073440733 -514.8127 0 931900 -514.8127 -514.8127 -0.00025834358 -0.00041684907 -0.00042230157 6.4119896e-05 -514.8127 0 932000 -514.8127 -514.8127 -1.2676905e-08 2.1307805e-07 -5.0101433e-08 -2.0100734e-07 -514.8127 0 932015 -514.8127 -514.8127 -2.4435987e-08 -1.0995034e-07 -4.6795718e-08 8.3438102e-08 -514.8127 0 Loop time of 0.874041 on 1 procs for 523 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.812163007 -514.812698895 -514.812698895 Force two-norm initial, final = 0.305563 1.17976e-10 Force max component initial, final = 0.288616 8.69835e-11 Final line search alpha, max atom move = 1 8.69835e-11 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76119 | 0.76119 | 0.76119 | 0.0 | 87.09 Neigh | 0.026933 | 0.026933 | 0.026933 | 0.0 | 3.08 Comm | 0.021415 | 0.021415 | 0.021415 | 0.0 | 2.45 Output | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.05 Modify | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.07 Other | | 0.0635 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27928 ave 27928 max 27928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27928 Ave neighs/atom = 240.759 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 : 932015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932015 -514.60732 -514.60732 391.73095 -166.16458 101.84409 1239.5133 -514.60732 0 932100 -514.61579 -514.61579 1.6501203 -6.620391 -18.48447 30.055222 -514.61579 0 932200 -514.61596 -514.61596 -2.0688999 -4.5885617 11.567113 -13.185251 -514.61596 0 932300 -514.61597 -514.61597 -1.1991627 -1.301528 4.1283813 -6.4243414 -514.61597 0 932400 -514.61597 -514.61597 0.0061295244 -0.43877485 0.36404214 0.09312128 -514.61597 0 932500 -514.61597 -514.61597 0.011742832 0.047757267 -0.0096856681 -0.0028431012 -514.61597 0 932535 -514.61597 -514.61597 -0.0001970536 -0.00030326449 -0.0046245203 0.004336624 -514.61597 0 Loop time of 0.947709 on 1 procs for 520 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.607316358 -514.615968498 -514.615968498 Force two-norm initial, final = 1.05644 5.40697e-06 Force max component initial, final = 0.980608 3.66031e-06 Final line search alpha, max atom move = 1 3.66031e-06 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78579 | 0.78579 | 0.78579 | 0.0 | 82.91 Neigh | 0.070611 | 0.070611 | 0.070611 | 0.0 | 7.45 Comm | 0.02482 | 0.02482 | 0.02482 | 0.0 | 2.62 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.06 Other | | 0.06577 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27916 ave 27916 max 27916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27916 Ave neighs/atom = 240.655 Neighbor list builds = 102 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 932535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932535 -514.42959 -514.42959 438.75307 -71.780213 127.67166 1260.3678 -514.42959 0 932600 -514.43868 -514.43868 -114.7182 -180.57253 -10.93294 -152.64913 -514.43868 0 932700 -514.43892 -514.43892 3.389119 2.5076123 8.4647229 -0.80497817 -514.43892 0 932800 -514.43892 -514.43892 0.27987571 -0.48801388 4.5638423 -3.2362013 -514.43892 0 932900 -514.43892 -514.43892 -0.68226253 -0.85316874 0.097700549 -1.2913194 -514.43892 0 933000 -514.43892 -514.43892 -0.19509503 -0.089555028 -0.15127908 -0.34445098 -514.43892 0 933075 -514.43892 -514.43892 0.036236408 0.06022613 0.052357898 -0.0038748053 -514.43892 0 Loop time of 0.963837 on 1 procs for 540 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.42959326 -514.43892151 -514.43892151 Force two-norm initial, final = 1.06516 6.92896e-05 Force max component initial, final = 0.997722 4.77149e-05 Final line search alpha, max atom move = 1 4.77149e-05 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80739 | 0.80739 | 0.80739 | 0.0 | 83.77 Neigh | 0.06231 | 0.06231 | 0.06231 | 0.0 | 6.46 Comm | 0.024868 | 0.024868 | 0.024868 | 0.0 | 2.58 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.06 Other | | 0.06853 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27892 ave 27892 max 27892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27892 Ave neighs/atom = 240.448 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 : 933075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933075 -514.28126 -514.28126 461.45112 40.706744 136.66753 1206.9791 -514.28126 0 933100 -514.28857 -514.28857 -66.629171 -6.7337771 -128.36881 -64.784923 -514.28857 0 933200 -514.29026 -514.29026 -15.65449 -26.85111 7.6471129 -27.759473 -514.29026 0 933300 -514.29028 -514.29028 0.93420315 1.8979544 0.75457304 0.15008204 -514.29028 0 933400 -514.29028 -514.29028 1.2152651 1.1771259 2.0745762 0.39409321 -514.29028 0 933500 -514.29028 -514.29028 0.076495147 -0.22408085 0.22764359 0.2259227 -514.29028 0 933539 -514.29028 -514.29028 -0.048092459 0.013741119 -0.11595981 -0.042058682 -514.29028 0 Loop time of 0.839687 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 = -514.281258638 -514.290282995 -514.290282995 Force two-norm initial, final = 1.01727 0.000106285 Force max component initial, final = 0.956163 9.1928e-05 Final line search alpha, max atom move = 1 9.1928e-05 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68204 | 0.68204 | 0.68204 | 0.0 | 81.23 Neigh | 0.077972 | 0.077972 | 0.077972 | 0.0 | 9.29 Comm | 0.022455 | 0.022455 | 0.022455 | 0.0 | 2.67 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00055552 | 0.00055552 | 0.00055552 | 0.0 | 0.07 Other | | 0.05655 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27839 ave 27839 max 27839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27839 Ave neighs/atom = 239.991 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 : 933539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933539 -514.16672 -514.16672 446.43794 137.35945 125.54317 1076.4112 -514.16672 0 933600 -514.174 -514.174 -83.756738 -109.45223 -172.65105 30.833066 -514.174 0 933700 -514.17432 -514.17432 7.7351073 11.380042 14.611457 -2.7861772 -514.17432 0 933800 -514.17433 -514.17433 -0.29137552 -0.53787681 1.0262198 -1.3624696 -514.17433 0 933900 -514.17433 -514.17433 -0.071056438 0.62235281 -1.1983162 0.36279413 -514.17433 0 934000 -514.17433 -514.17433 -0.0067157767 0.04947789 0.036393972 -0.10601919 -514.17433 0 934100 -514.17433 -514.17433 -0.10892494 -0.13956583 -0.023328864 -0.16388014 -514.17433 0 934200 -514.17433 -514.17433 -0.021973262 -0.0061570687 -0.097536209 0.037773491 -514.17433 0 934300 -514.17433 -514.17433 4.7412904e-05 8.1220789e-05 -4.0851263e-05 0.00010186919 -514.17433 0 934400 -514.17433 -514.17433 -1.0160175e-05 -2.4700955e-05 -1.5253824e-05 9.4742558e-06 -514.17433 0 934500 -514.17433 -514.17433 2.3911545e-06 1.8798211e-06 2.8906509e-06 2.4029917e-06 -514.17433 0 934565 -514.17433 -514.17433 -5.1668213e-08 -8.0284496e-08 2.0495369e-08 -9.5215511e-08 -514.17433 0 Loop time of 1.82936 on 1 procs for 1026 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.166719503 -514.174329802 -514.174329802 Force two-norm initial, final = 0.911597 1.00815e-10 Force max component initial, final = 0.853423 7.55003e-11 Final line search alpha, max atom move = 1 7.55003e-11 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5543 | 1.5543 | 1.5543 | 0.0 | 84.96 Neigh | 0.096302 | 0.096302 | 0.096302 | 0.0 | 5.26 Comm | 0.04634 | 0.04634 | 0.04634 | 0.0 | 2.53 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.0012257 | 0.0012257 | 0.0012257 | 0.0 | 0.07 Other | | 0.131 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27753 ave 27753 max 27753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27753 Ave neighs/atom = 239.25 Neighbor list builds = 131 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 : 934565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934565 -514.08561 -514.08561 394.69715 201.04193 101.56478 881.48474 -514.08561 0 934600 -514.0904 -514.0904 31.023441 101.12246 -36.588943 28.536811 -514.0904 0 934700 -514.09097 -514.09097 -5.1892686 -12.919277 4.86025 -7.5087784 -514.09097 0 934800 -514.09101 -514.09101 -0.01371939 -1.0445436 -0.20749872 1.2108841 -514.09101 0 934900 -514.09101 -514.09101 -0.0091428122 -0.080320088 -0.10195309 0.15484474 -514.09101 0 935000 -514.09101 -514.09101 0.0025998982 0.0050470913 0.013249215 -0.010496612 -514.09101 0 935003 -514.09101 -514.09101 -0.00048773298 0.020776762 -0.013670443 -0.0085695189 -514.09101 0 Loop time of 0.794218 on 1 procs for 438 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.085608627 -514.091009534 -514.091009534 Force two-norm initial, final = 0.756857 2.10905e-05 Force max component initial, final = 0.699452 1.64969e-05 Final line search alpha, max atom move = 1 1.64969e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64739 | 0.64739 | 0.64739 | 0.0 | 81.51 Neigh | 0.071931 | 0.071931 | 0.071931 | 0.0 | 9.06 Comm | 0.021315 | 0.021315 | 0.021315 | 0.0 | 2.68 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.06 Other | | 0.05295 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27719 ave 27719 max 27719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27719 Ave neighs/atom = 238.957 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 : 935003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935003 -514.03444 -514.03444 305.8039 209.46272 70.047052 637.90192 -514.03444 0 935100 -514.03738 -514.03738 -4.6924013 78.237349 -9.8837922 -82.430761 -514.03738 0 935200 -514.03742 -514.03742 1.1121155 -5.9892272 10.85475 -1.5291759 -514.03742 0 935300 -514.03742 -514.03742 0.39800339 -0.36045714 1.0939368 0.46053047 -514.03742 0 935400 -514.03743 -514.03743 0.0036265234 -0.034985629 -0.17027765 0.21614285 -514.03743 0 935500 -514.03743 -514.03743 -0.015421677 -0.017342936 0.0059205781 -0.034842674 -514.03743 0 935600 -514.03743 -514.03743 -0.0030754416 0.0019690367 -0.0059530926 -0.0052422689 -514.03743 0 935618 -514.03743 -514.03743 0.018189333 0.055741759 0.013685062 -0.014858822 -514.03743 0 Loop time of 1.08038 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 = -514.034442636 -514.037425074 -514.037425074 Force two-norm initial, final = 0.559864 4.80051e-05 Force max component initial, final = 0.506546 4.42847e-05 Final line search alpha, max atom move = 1 4.42847e-05 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90018 | 0.90018 | 0.90018 | 0.0 | 83.32 Neigh | 0.077182 | 0.077182 | 0.077182 | 0.0 | 7.14 Comm | 0.028215 | 0.028215 | 0.028215 | 0.0 | 2.61 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.06 Other | | 0.07397 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27693 ave 27693 max 27693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27693 Ave neighs/atom = 238.733 Neighbor list builds = 108 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 935618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935618 -514.00871 -514.00871 180.81741 148.25715 33.00985 361.18523 -514.00871 0 935700 -514.00967 -514.00967 -21.450818 -56.038429 -3.7379577 -4.5760684 -514.00967 0 935800 -514.00972 -514.00972 5.5924245 2.896121 4.8062236 9.0749289 -514.00972 0 935900 -514.00972 -514.00972 2.2240431 -2.4633531 3.9837247 5.1517578 -514.00972 0 936000 -514.00972 -514.00972 -0.15376203 -0.32986854 -0.70902853 0.57761099 -514.00972 0 936100 -514.00972 -514.00972 -0.0037239696 -0.011880727 0.0037434254 -0.0030346077 -514.00972 0 936200 -514.00972 -514.00972 -0.012210323 -0.0064951264 -0.019103244 -0.011032597 -514.00972 0 936300 -514.00972 -514.00972 -0.0010304379 -0.011587268 0.0045702239 0.0039257305 -514.00972 0 936400 -514.00972 -514.00972 2.1120885e-05 -4.0660988e-06 4.6489656e-06 6.2779789e-05 -514.00972 0 936500 -514.00972 -514.00972 -1.1026759e-07 -9.6365276e-08 -6.5303567e-08 -1.6913393e-07 -514.00972 0 936533 -514.00972 -514.00972 -1.3487321e-08 -2.4309032e-08 -2.3305565e-08 7.1526324e-09 -514.00972 0 Loop time of 1.5587 on 1 procs for 915 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.008707834 -514.009723773 -514.009723773 Force two-norm initial, final = 0.324393 3.33379e-11 Force max component initial, final = 0.286976 1.93198e-11 Final line search alpha, max atom move = 1 1.93198e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3707 | 1.3707 | 1.3707 | 0.0 | 87.94 Neigh | 0.034592 | 0.034592 | 0.034592 | 0.0 | 2.22 Comm | 0.03752 | 0.03752 | 0.03752 | 0.0 | 2.41 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.01 Modify | 0.0011432 | 0.0011432 | 0.0011432 | 0.0 | 0.07 Other | | 0.1145 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27695 ave 27695 max 27695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27695 Ave neighs/atom = 238.75 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 : 936533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936533 -514.00493 -514.00493 35.548431 40.732207 -4.9236981 70.836784 -514.00493 0 936600 -514.005 -514.005 -2.0246839 -2.3317668 -9.9915446 6.2492597 -514.005 0 936700 -514.00501 -514.00501 -1.2120545 -1.6475146 -1.0599394 -0.92870944 -514.00501 0 936800 -514.00501 -514.00501 -0.0047723071 0.015906463 0.0065212275 -0.036744611 -514.00501 0 936900 -514.00501 -514.00501 -0.0093085002 -0.012021278 -0.0073369877 -0.0085672352 -514.00501 0 937000 -514.00501 -514.00501 -2.8675153e-05 -6.8932866e-05 1.8148028e-05 -3.5240622e-05 -514.00501 0 937100 -514.00501 -514.00501 -6.3165908e-06 -1.173724e-05 3.3600148e-06 -1.0572548e-05 -514.00501 0 937200 -514.00501 -514.00501 8.5678691e-11 6.7264553e-09 -3.3655977e-09 -3.1038215e-09 -514.00501 0 937208 -514.00501 -514.00501 5.974673e-10 -2.6253969e-09 2.9095604e-09 1.5082384e-09 -514.00501 0 Loop time of 1.13468 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 = -514.004927755 -514.005009505 -514.005009505 Force two-norm initial, final = 0.0699025 8.65957e-12 Force max component initial, final = 0.0563019 2.48826e-12 Final line search alpha, max atom move = 1 2.48826e-12 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0098 | 1.0098 | 1.0098 | 0.0 | 89.00 Neigh | 0.013011 | 0.013011 | 0.013011 | 0.0 | 1.15 Comm | 0.0266 | 0.0266 | 0.0266 | 0.0 | 2.34 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.07 Other | | 0.08431 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27717 ave 27717 max 27717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27717 Ave neighs/atom = 238.94 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 : 937208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937208 -514.02222 -514.02222 -113.96521 -79.433589 -42.417763 -220.04427 -514.02222 0 937300 -514.02263 -514.02263 9.843853 -22.691213 65.620465 -13.397693 -514.02263 0 937400 -514.02265 -514.02265 -1.5313334 -0.59562942 -2.0677186 -1.9306521 -514.02265 0 937500 -514.02265 -514.02265 -0.74469117 -1.7600051 0.66374977 -1.1378181 -514.02265 0 937600 -514.02265 -514.02265 -0.045104069 -0.27797773 -0.040158638 0.18282416 -514.02265 0 937700 -514.02265 -514.02265 -0.0021847813 -0.00099001497 -0.0042822973 -0.0012820316 -514.02265 0 937800 -514.02265 -514.02265 -7.6745867e-06 -6.5433878e-05 -9.751927e-05 0.00013992939 -514.02265 0 937866 -514.02265 -514.02265 -5.6371506e-05 -5.4395951e-05 -0.00012781473 1.3096164e-05 -514.02265 0 Loop time of 1.1492 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 = -514.022215088 -514.022647697 -514.022647697 Force two-norm initial, final = 0.197987 1.116e-07 Force max component initial, final = 0.174905 1.01574e-07 Final line search alpha, max atom move = 1 1.01574e-07 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9812 | 0.9812 | 0.9812 | 0.0 | 85.38 Neigh | 0.056637 | 0.056637 | 0.056637 | 0.0 | 4.93 Comm | 0.028876 | 0.028876 | 0.028876 | 0.0 | 2.51 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.07 Other | | 0.08149 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27703 ave 27703 max 27703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27703 Ave neighs/atom = 238.819 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937866 -514.06254 -514.06254 -252.31089 -177.37769 -79.919506 -499.63547 -514.06254 0 937900 -514.06423 -514.06423 -30.113051 -27.205961 -48.361163 -14.772028 -514.06423 0 938000 -514.06451 -514.06451 -12.364653 -16.015471 -17.60101 -3.4774776 -514.06451 0 938100 -514.06451 -514.06451 0.96919018 2.3864339 1.8292626 -1.308126 -514.06451 0 938200 -514.06451 -514.06451 -0.047104081 0.062292077 0.28900632 -0.49261064 -514.06451 0 938300 -514.06451 -514.06451 0.26382546 0.29492951 0.29695262 0.19959425 -514.06451 0 938400 -514.06451 -514.06451 0.0083950766 0.0088432767 0.0073304524 0.0090115006 -514.06451 0 938480 -514.06451 -514.06451 0.0013751425 -0.0010212826 0.0042700871 0.0008766231 -514.06451 0 Loop time of 1.07209 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 = -514.062542559 -514.064509535 -514.064509535 Force two-norm initial, final = 0.444605 4.36175e-06 Force max component initial, final = 0.397057 3.39187e-06 Final line search alpha, max atom move = 1 3.39187e-06 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92662 | 0.92662 | 0.92662 | 0.0 | 86.43 Neigh | 0.041148 | 0.041148 | 0.041148 | 0.0 | 3.84 Comm | 0.026433 | 0.026433 | 0.026433 | 0.0 | 2.47 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.06 Other | | 0.07704 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27703 ave 27703 max 27703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27703 Ave neighs/atom = 238.819 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 : 938480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938480 -514.12986 -514.12986 -364.02 -221.9875 -114.04943 -756.02306 -514.12986 0 938500 -514.13299 -514.13299 171.79242 42.125582 242.05214 231.19953 -514.13299 0 938600 -514.13408 -514.13408 3.451804 9.5324464 -3.2581707 4.0811364 -514.13408 0 938700 -514.13412 -514.13412 -1.7271126 -0.67569061 -1.4036415 -3.1020056 -514.13412 0 938800 -514.13412 -514.13412 0.71643087 1.8927103 0.80118045 -0.54459819 -514.13412 0 938900 -514.13412 -514.13412 -0.12176722 -0.18044035 -0.08450554 -0.10035575 -514.13412 0 938940 -514.13412 -514.13412 -0.042512054 -0.034929095 -0.073392143 -0.019214923 -514.13412 0 Loop time of 0.839463 on 1 procs for 460 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.12985898 -514.134117662 -514.134117662 Force two-norm initial, final = 0.660956 6.67292e-05 Force max component initial, final = 0.600523 5.82599e-05 Final line search alpha, max atom move = 1 5.82599e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68974 | 0.68974 | 0.68974 | 0.0 | 82.16 Neigh | 0.07053 | 0.07053 | 0.07053 | 0.0 | 8.40 Comm | 0.021845 | 0.021845 | 0.021845 | 0.0 | 2.60 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.06 Other | | 0.05671 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27738 ave 27738 max 27738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27738 Ave neighs/atom = 239.121 Neighbor list builds = 102 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 938940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938940 -514.22841 -514.22841 -447.85982 -210.00391 -141.58771 -991.98783 -514.22841 0 939000 -514.23486 -514.23486 -49.093458 -43.747769 -79.061599 -24.471006 -514.23486 0 939100 -514.23523 -514.23523 -4.1041218 -10.025063 -2.688466 0.40116346 -514.23523 0 939200 -514.23523 -514.23523 -1.8976029 -2.9004848 0.32247356 -3.1147975 -514.23523 0 939300 -514.23523 -514.23523 -4.9918908 -5.7459629 1.5856258 -10.815335 -514.23523 0 939400 -514.23523 -514.23523 -0.73574962 -0.10359364 -1.5235807 -0.58007449 -514.23523 0 939500 -514.23523 -514.23523 -4.0481726 -0.91176622 -3.0971186 -8.1356331 -514.23523 0 939600 -514.23523 -514.23523 0.00065565204 0.0039309931 -0.0013458523 -0.00061818473 -514.23523 0 939635 -514.23523 -514.23523 -0.0020375384 -0.013705355 -0.051702081 0.059294821 -514.23523 0 Loop time of 1.26978 on 1 procs for 695 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.228406452 -514.235233709 -514.235233709 Force two-norm initial, final = 0.850987 6.38398e-05 Force max component initial, final = 0.787429 4.70614e-05 Final line search alpha, max atom move = 1 4.70614e-05 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0884 | 1.0884 | 1.0884 | 0.0 | 85.72 Neigh | 0.057744 | 0.057744 | 0.057744 | 0.0 | 4.55 Comm | 0.031682 | 0.031682 | 0.031682 | 0.0 | 2.50 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00081348 | 0.00081348 | 0.00081348 | 0.0 | 0.06 Other | | 0.09095 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27809 ave 27809 max 27809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27809 Ave neighs/atom = 239.733 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 : 939635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939635 -514.36121 -514.36121 -510.45241 -164.1516 -161.05342 -1206.1522 -514.36121 0 939700 -514.37025 -514.37025 58.582675 212.30893 44.624055 -81.184961 -514.37025 0 939800 -514.37039 -514.37039 -0.56595659 -0.48256851 0.027282353 -1.2425836 -514.37039 0 939900 -514.37039 -514.37039 0.071349531 0.78100281 -1.5818072 1.014853 -514.37039 0 940000 -514.37039 -514.37039 -0.00078634268 -0.034547667 -0.04615135 0.078339989 -514.37039 0 940100 -514.37039 -514.37039 0.00089779487 -0.0011229723 0.0033468534 0.00046950349 -514.37039 0 940122 -514.37039 -514.37039 -9.0861281e-06 2.0600544e-06 -1.493719e-05 -1.4381249e-05 -514.37039 0 Loop time of 0.912234 on 1 procs for 487 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.361214198 -514.370394226 -514.370394226 Force two-norm initial, final = 1.02074 8.14252e-08 Force max component initial, final = 0.956668 1.60277e-08 Final line search alpha, max atom move = 1 1.60277e-08 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77053 | 0.77053 | 0.77053 | 0.0 | 84.47 Neigh | 0.053407 | 0.053407 | 0.053407 | 0.0 | 5.85 Comm | 0.022991 | 0.022991 | 0.022991 | 0.0 | 2.52 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.06 Other | | 0.06459 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27866 ave 27866 max 27866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27866 Ave neighs/atom = 240.224 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 : 940122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940122 -514.52832 -514.52832 -539.04395 -83.758144 -164.9709 -1368.4028 -514.52832 0 940200 -514.5387 -514.5387 -34.989623 -0.64418223 22.764542 -127.08923 -514.5387 0 940300 -514.53893 -514.53893 -1.9359459 -2.0903447 -1.6724194 -2.0450737 -514.53893 0 940400 -514.53893 -514.53893 -2.5425225 -1.413974 -5.4277059 -0.78588751 -514.53893 0 940500 -514.53893 -514.53893 0.47603797 0.1652648 0.67370459 0.58914452 -514.53893 0 940600 -514.53893 -514.53893 0.16422605 0.44714174 0.18667529 -0.14113888 -514.53893 0 940700 -514.53893 -514.53893 0.15194225 0.086983765 0.30472838 0.064114597 -514.53893 0 940800 -514.53893 -514.53893 0.073901051 0.17460029 -0.062112049 0.10921491 -514.53893 0 940900 -514.53893 -514.53893 5.4411003e-05 -3.4824923e-05 -0.00016220693 0.00036026487 -514.53893 0 941000 -514.53893 -514.53893 3.0222529e-07 -2.7891528e-06 -1.6452561e-06 5.3410848e-06 -514.53893 0 941064 -514.53893 -514.53893 7.4440876e-08 -5.8980258e-08 2.1309357e-07 6.9209313e-08 -514.53893 0 Loop time of 1.70059 on 1 procs for 942 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.52831908 -514.538930294 -514.538930294 Force two-norm initial, final = 1.14772 2.21483e-10 Force max component initial, final = 1.08443 1.68749e-10 Final line search alpha, max atom move = 1 1.68749e-10 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4643 | 1.4643 | 1.4643 | 0.0 | 86.11 Neigh | 0.07115 | 0.07115 | 0.07115 | 0.0 | 4.18 Comm | 0.04248 | 0.04248 | 0.04248 | 0.0 | 2.50 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.0011559 | 0.0011559 | 0.0011559 | 0.0 | 0.07 Other | | 0.1213 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27894 ave 27894 max 27894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27894 Ave neighs/atom = 240.466 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 : 941064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941064 -514.72465 -514.72465 -526.73024 19.226306 -147.95558 -1451.4614 -514.72465 0 941100 -514.7339 -514.7339 -187.2083 17.642787 -198.63835 -380.62934 -514.7339 0 941200 -514.73537 -514.73537 -2.9818307 -23.657609 12.183784 2.5283331 -514.73537 0 941300 -514.73538 -514.73538 -1.0338772 -6.8464849 -1.7465002 5.4913536 -514.73538 0 941400 -514.73538 -514.73538 -1.0125577 -1.4182496 -0.39531368 -1.2241097 -514.73538 0 941500 -514.73538 -514.73538 7.5349963e-05 -0.0040367784 0.001953193 0.0023096353 -514.73538 0 941520 -514.73538 -514.73538 -0.00019088516 -0.0003483064 -9.0724198e-05 -0.0001336249 -514.73538 0 Loop time of 0.854163 on 1 procs for 456 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.724654547 -514.735381451 -514.735381451 Force two-norm initial, final = 1.21265 7.8832e-07 Force max component initial, final = 1.14929 2.75559e-07 Final line search alpha, max atom move = 1 2.75559e-07 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70545 | 0.70545 | 0.70545 | 0.0 | 82.59 Neigh | 0.06783 | 0.06783 | 0.06783 | 0.0 | 7.94 Comm | 0.022233 | 0.022233 | 0.022233 | 0.0 | 2.60 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.07 Other | | 0.05795 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27898 ave 27898 max 27898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27898 Ave neighs/atom = 240.5 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 : 941520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941520 -514.93999 -514.93999 -484.04711 108.95789 -113.87381 -1447.2254 -514.93999 0 941600 -514.94918 -514.94918 61.125368 59.099756 178.31156 -54.035213 -514.94918 0 941700 -514.94966 -514.94966 -53.574087 -29.406717 -76.821653 -54.493892 -514.94966 0 941800 -514.94968 -514.94968 3.7844826 0.40588188 4.6519194 6.2956464 -514.94968 0 941900 -514.94968 -514.94968 0.1574777 -0.71957045 0.56764099 0.62436255 -514.94968 0 942000 -514.94968 -514.94968 0.0096388045 0.007312679 0.013680903 0.0079228318 -514.94968 0 942100 -514.94968 -514.94968 9.5143803e-05 2.75895e-05 0.00012260819 0.00013523372 -514.94968 0 942200 -514.94968 -514.94968 2.0904783e-06 7.021359e-07 2.5209725e-06 3.0483266e-06 -514.94968 0 942300 -514.94968 -514.94968 -3.6375595e-09 -2.2714021e-08 9.5666066e-09 2.2347365e-09 -514.94968 0 942318 -514.94968 -514.94968 -1.0806708e-08 -2.3952179e-08 -2.9295054e-08 2.082711e-08 -514.94968 0 Loop time of 1.47248 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 = -514.939989971 -514.949676854 -514.949676854 Force two-norm initial, final = 1.21005 4.01408e-11 Force max component initial, final = 1.14509 2.31674e-11 Final line search alpha, max atom move = 1 2.31674e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2373 | 1.2373 | 1.2373 | 0.0 | 84.03 Neigh | 0.093784 | 0.093784 | 0.093784 | 0.0 | 6.37 Comm | 0.037504 | 0.037504 | 0.037504 | 0.0 | 2.55 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.00099397 | 0.00099397 | 0.00099397 | 0.0 | 0.07 Other | | 0.1027 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27914 ave 27914 max 27914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27914 Ave neighs/atom = 240.638 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 : 942318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942318 -515.16073 -515.16073 -420.71865 160.6094 -63.208543 -1359.5568 -515.16073 0 942400 -515.16856 -515.16856 -85.366492 -167.75155 57.540196 -145.88812 -515.16856 0 942500 -515.16862 -515.16862 -3.8162949 -9.2568051 -3.0703876 0.87830814 -515.16862 0 942600 -515.16862 -515.16862 -2.8524876 -4.2761039 -2.9659874 -1.3153714 -515.16862 0 942700 -515.16862 -515.16862 -1.0556052 -0.38494843 -0.97046539 -1.8114019 -515.16862 0 942800 -515.16862 -515.16862 0.19190083 0.47920076 0.072945532 0.02355619 -515.16862 0 942900 -515.16862 -515.16862 0.066092919 0.0070723704 0.15478138 0.036425002 -515.16862 0 942901 -515.16862 -515.16862 -0.047399704 -0.096600086 -0.033249835 -0.01234919 -515.16862 0 Loop time of 1.01034 on 1 procs for 583 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.160725317 -515.168623054 -515.168623054 Force two-norm initial, final = 1.13984 0.000102673 Force max component initial, final = 1.07506 7.63345e-05 Final line search alpha, max atom move = 1 7.63345e-05 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87382 | 0.87382 | 0.87382 | 0.0 | 86.49 Neigh | 0.040759 | 0.040759 | 0.040759 | 0.0 | 4.03 Comm | 0.024744 | 0.024744 | 0.024744 | 0.0 | 2.45 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.02 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.07 Other | | 0.07017 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27956 ave 27956 max 27956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27956 Ave neighs/atom = 241 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 : 942901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942901 -515.37203 -515.37203 -348.8841 159.32522 1.9114737 -1207.889 -515.37203 0 943000 -515.37775 -515.37775 67.397286 83.463621 19.57911 99.149128 -515.37775 0 943100 -515.37787 -515.37787 10.521233 25.371296 6.1854253 0.0069780518 -515.37787 0 943200 -515.37788 -515.37788 1.1827878 5.000914 -1.8094854 0.35693482 -515.37788 0 943300 -515.37788 -515.37788 -0.24443807 -0.010580792 -0.40063551 -0.32209791 -515.37788 0 943400 -515.37788 -515.37788 -0.18528338 -0.49600745 -0.28587836 0.22603568 -515.37788 0 943500 -515.37788 -515.37788 -0.0006733722 0.0031800023 0.002870322 -0.008070441 -515.37788 0 943600 -515.37788 -515.37788 4.2986647e-05 1.1357212e-06 -0.00010008111 0.00022790533 -515.37788 0 943682 -515.37788 -515.37788 -1.3964423e-08 5.3860807e-08 1.4619828e-08 -1.103739e-07 -515.37788 0 Loop time of 1.47012 on 1 procs for 781 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.372028361 -515.377882162 -515.377882162 Force two-norm initial, final = 1.01434 9.99161e-11 Force max component initial, final = 0.954684 8.72497e-11 Final line search alpha, max atom move = 1 8.72497e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2213 | 1.2213 | 1.2213 | 0.0 | 83.08 Neigh | 0.10754 | 0.10754 | 0.10754 | 0.0 | 7.31 Comm | 0.038013 | 0.038013 | 0.038013 | 0.0 | 2.59 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00091696 | 0.00091696 | 0.00091696 | 0.0 | 0.06 Other | | 0.1021 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27960 ave 27960 max 27960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27960 Ave neighs/atom = 241.034 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 : 943682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943682 -515.56009 -515.56009 -278.86382 101.40917 77.187067 -1015.1877 -515.56009 0 943700 -515.56341 -515.56341 -64.365025 -91.021813 -67.976646 -34.096616 -515.56341 0 943800 -515.564 -515.564 19.656631 22.8463 19.105266 17.018327 -515.564 0 943900 -515.56402 -515.56402 0.085163532 0.19553644 -0.14698517 0.20693932 -515.56402 0 944000 -515.56402 -515.56402 -0.11464803 -0.096102707 -0.18588338 -0.061958012 -515.56402 0 944077 -515.56402 -515.56402 0.00019896396 0.019435652 -0.016268514 -0.0025702467 -515.56402 0 Loop time of 0.791844 on 1 procs for 395 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.560094691 -515.564019912 -515.564019912 Force two-norm initial, final = 0.852639 2.92108e-05 Force max component initial, final = 0.802101 1.53501e-05 Final line search alpha, max atom move = 1 1.53501e-05 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63194 | 0.63194 | 0.63194 | 0.0 | 79.81 Neigh | 0.084244 | 0.084244 | 0.084244 | 0.0 | 10.64 Comm | 0.021853 | 0.021853 | 0.021853 | 0.0 | 2.76 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.06 Other | | 0.05321 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27965 ave 27965 max 27965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27965 Ave neighs/atom = 241.078 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 : 944077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944077 -515.71377 -515.71377 -213.48239 -3.6074955 159.32912 -796.16881 -515.71377 0 944100 -515.71577 -515.71577 -45.702981 -73.600606 -39.64405 -23.864287 -515.71577 0 944200 -515.71607 -515.71607 -7.7612697 -10.942547 2.3549512 -14.696214 -515.71607 0 944300 -515.71608 -515.71608 1.3026825 6.7916367 0.89573809 -3.7793272 -515.71608 0 944400 -515.71608 -515.71608 -4.0429672 -9.5151714 -0.69496521 -1.918765 -515.71608 0 944500 -515.71608 -515.71608 -0.039875699 -0.0050179637 -0.040564305 -0.074044827 -515.71608 0 944600 -515.71608 -515.71608 -0.032294335 0.10841639 -0.127357 -0.077942396 -515.71608 0 944700 -515.71608 -515.71608 -0.0050793727 0.010049644 0.0022390408 -0.027526803 -515.71608 0 944800 -515.71608 -515.71608 -3.7662578e-06 1.232879e-05 9.7551626e-05 -0.00012117919 -515.71608 0 944900 -515.71608 -515.71608 -8.2696305e-08 4.1808562e-07 -5.2732939e-07 -1.3884515e-07 -515.71608 0 945000 -515.71608 -515.71608 -1.4637903e-08 -3.6530677e-08 -2.0753596e-08 1.3370563e-08 -515.71608 0 945030 -515.71608 -515.71608 -4.2030515e-09 -2.755506e-09 -3.3150873e-10 -9.5221398e-09 -515.71608 0 Loop time of 1.75692 on 1 procs for 953 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.713768123 -515.716084353 -515.716084353 Force two-norm initial, final = 0.676258 8.75905e-12 Force max component initial, final = 0.628901 7.52263e-12 Final line search alpha, max atom move = 1 7.52263e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5042 | 1.5042 | 1.5042 | 0.0 | 85.61 Neigh | 0.081933 | 0.081933 | 0.081933 | 0.0 | 4.66 Comm | 0.043556 | 0.043556 | 0.043556 | 0.0 | 2.48 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.02 Modify | 0.0011668 | 0.0011668 | 0.0011668 | 0.0 | 0.07 Other | | 0.1258 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27944 ave 27944 max 27944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27944 Ave neighs/atom = 240.897 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 : 945030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945030 -515.82555 -515.82555 -153.18944 -137.65892 243.43135 -565.34075 -515.82555 0 945100 -515.82667 -515.82667 -5.9772746 -10.013982 -10.904986 2.9871444 -515.82667 0 945200 -515.82669 -515.82669 0.30164127 2.3794979 -0.5761975 -0.89837661 -515.82669 0 945300 -515.82669 -515.82669 -1.7961275 -3.1050292 -1.8925282 -0.39082506 -515.82669 0 945400 -515.82669 -515.82669 0.0013278578 -0.049948524 0.15884945 -0.10491735 -515.82669 0 945500 -515.82669 -515.82669 0.0020106521 0.0023604254 0.0019101886 0.0017613424 -515.82669 0 945600 -515.82669 -515.82669 0.00011215693 0.0001754203 8.6981223e-05 7.4069261e-05 -515.82669 0 945700 -515.82669 -515.82669 3.7743361e-06 1.7237078e-05 -4.8492824e-06 -1.0647877e-06 -515.82669 0 945800 -515.82669 -515.82669 -1.4728452e-08 3.3317341e-08 -1.2227415e-07 4.4771455e-08 -515.82669 0 945806 -515.82669 -515.82669 6.6450732e-10 -1.6860572e-08 -9.6119198e-09 2.8466013e-08 -515.82669 0 Loop time of 1.37625 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 = -515.825554324 -515.826694655 -515.826694655 Force two-norm initial, final = 0.521091 3.4739e-11 Force max component initial, final = 0.446494 2.2484e-11 Final line search alpha, max atom move = 1 2.2484e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1977 | 1.1977 | 1.1977 | 0.0 | 87.03 Neigh | 0.045423 | 0.045423 | 0.045423 | 0.0 | 3.30 Comm | 0.033354 | 0.033354 | 0.033354 | 0.0 | 2.42 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.02 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.06 Other | | 0.09862 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27957 ave 27957 max 27957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27957 Ave neighs/atom = 241.009 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 : 945806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945806 -515.89217 -515.89217 -99.728225 -281.13549 320.06108 -338.11026 -515.89217 0 945900 -515.89259 -515.89259 -1.8376588 0.42927059 -7.5659352 1.6236881 -515.89259 0 946000 -515.89259 -515.89259 0.10360302 0.76917964 0.55141092 -1.0097815 -515.89259 0 946100 -515.89259 -515.89259 -0.023754368 0.67869974 -0.40947251 -0.34049033 -515.89259 0 946200 -515.89259 -515.89259 -0.19098428 0.054929728 -0.36272257 -0.26516001 -515.89259 0 946210 -515.89259 -515.89259 -0.0023981191 -0.01462043 -0.030894446 0.038320519 -515.89259 0 Loop time of 0.721705 on 1 procs for 404 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.892168822 -515.892594911 -515.892594911 Force two-norm initial, final = 0.43911 5.29724e-05 Force max component initial, final = 0.267003 3.02631e-05 Final line search alpha, max atom move = 1 3.02631e-05 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62628 | 0.62628 | 0.62628 | 0.0 | 86.78 Neigh | 0.026223 | 0.026223 | 0.026223 | 0.0 | 3.63 Comm | 0.017382 | 0.017382 | 0.017382 | 0.0 | 2.41 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.06 Other | | 0.0513 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27933 ave 27933 max 27933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27933 Ave neighs/atom = 240.802 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 : 946210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946210 -515.91451 -515.91451 -52.870183 -412.82189 381.52647 -127.31513 -515.91451 0 946300 -515.91463 -515.91463 0.5718292 0.10147991 1.321289 0.29271874 -515.91463 0 946400 -515.91463 -515.91463 0.2501286 0.088056513 0.79522398 -0.13289469 -515.91463 0 946500 -515.91463 -515.91463 0.61930237 1.0125829 0.16617652 0.67914771 -515.91463 0 946600 -515.91463 -515.91463 0.0027885429 0.028128152 0.032025104 -0.051787628 -515.91463 0 946700 -515.91463 -515.91463 0.0027519357 0.007305215 0.0034068457 -0.0024562534 -515.91463 0 946717 -515.91463 -515.91463 -0.0004354116 -0.00041217541 -0.00037854041 -0.00051551898 -515.91463 0 Loop time of 0.871282 on 1 procs for 507 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.91451406 -515.914632915 -515.914632915 Force two-norm initial, final = 0.456453 7.47885e-07 Force max component initial, final = 0.325982 4.07079e-07 Final line search alpha, max atom move = 1 4.07079e-07 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77603 | 0.77603 | 0.77603 | 0.0 | 89.07 Neigh | 0.0095434 | 0.0095434 | 0.0095434 | 0.0 | 1.10 Comm | 0.020218 | 0.020218 | 0.020218 | 0.0 | 2.32 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.01 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.08 Other | | 0.06472 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27915 ave 27915 max 27915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27915 Ave neighs/atom = 240.647 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 : 946717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946717 -515.89719 -515.89719 -10.970252 -512.84461 422.91079 57.023071 -515.89719 0 946800 -515.8973 -515.8973 0.58529098 0.79700982 0.4490578 0.50980533 -515.8973 0 946900 -515.8973 -515.8973 0.031693834 -0.07765727 0.07399701 0.098741761 -515.8973 0 947000 -515.8973 -515.8973 0.089055099 -0.12950675 -0.15896797 0.55564001 -515.8973 0 947100 -515.8973 -515.8973 0.00014568277 0.0022495892 0.0020268203 -0.0038393612 -515.8973 0 947200 -515.8973 -515.8973 8.7935465e-07 3.8884875e-06 -2.1727134e-06 9.2228979e-07 -515.8973 0 947209 -515.8973 -515.8973 -3.3523158e-06 -1.9937186e-06 -2.2553501e-06 -5.8078787e-06 -515.8973 0 Loop time of 0.821666 on 1 procs for 492 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.897191052 -515.897302587 -515.897302587 Force two-norm initial, final = 0.527384 7.81337e-09 Force max component initial, final = 0.404951 4.58587e-09 Final line search alpha, max atom move = 1 4.58587e-09 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73542 | 0.73542 | 0.73542 | 0.0 | 89.50 Neigh | 0.0062876 | 0.0062876 | 0.0062876 | 0.0 | 0.77 Comm | 0.019253 | 0.019253 | 0.019253 | 0.0 | 2.34 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.07 Other | | 0.06001 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27875 ave 27875 max 27875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27875 Ave neighs/atom = 240.302 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 : 947209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947209 -515.84768 -515.84768 27.951142 -566.68389 441.26945 209.26786 -515.84768 0 947300 -515.84795 -515.84795 -3.7863027 0.54444669 4.5688134 -16.472168 -515.84795 0 947400 -515.84795 -515.84795 -0.20706876 -0.069233885 -0.12490809 -0.42706431 -515.84795 0 947500 -515.84795 -515.84795 -0.16625401 -0.022629101 -0.078830052 -0.39730287 -515.84795 0 947600 -515.84795 -515.84795 0.001413126 0.024188657 -0.011059113 -0.0088901659 -515.84795 0 947700 -515.84795 -515.84795 -4.5011057e-05 -0.0013392824 -0.0005829772 0.0017872264 -515.84795 0 947800 -515.84795 -515.84795 -3.7819548e-06 7.0068603e-05 -2.9840729e-05 -5.1573738e-05 -515.84795 0 947842 -515.84795 -515.84795 -7.3977521e-06 -1.2915859e-05 -3.9010243e-06 -5.3763734e-06 -515.84795 0 Loop time of 1.1219 on 1 procs for 633 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.847675933 -515.847954348 -515.847954348 Force two-norm initial, final = 0.594201 1.28847e-08 Force max component initial, final = 0.447462 1.02016e-08 Final line search alpha, max atom move = 1 1.02016e-08 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98268 | 0.98268 | 0.98268 | 0.0 | 87.59 Neigh | 0.029997 | 0.029997 | 0.029997 | 0.0 | 2.67 Comm | 0.026754 | 0.026754 | 0.026754 | 0.0 | 2.38 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.07 Other | | 0.08158 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27875 ave 27875 max 27875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27875 Ave neighs/atom = 240.302 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 : 947842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947842 -515.77531 -515.77531 66.155843 -566.3779 436.23384 328.61159 -515.77531 0 947900 -515.77581 -515.77581 4.2032115 25.323908 -1.3892126 -11.325061 -515.77581 0 948000 -515.77581 -515.77581 1.0970716 0.29836219 1.1631726 1.8296801 -515.77581 0 948100 -515.77581 -515.77581 -0.033532596 -0.038726178 -0.6168956 0.55502399 -515.77581 0 948200 -515.77581 -515.77581 -0.16284848 -0.16967774 -0.13659067 -0.18227703 -515.77581 0 948290 -515.77581 -515.77581 0.0016692347 -0.02021386 0.00054906816 0.024672496 -515.77581 0 Loop time of 0.758136 on 1 procs for 448 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.775307185 -515.775812208 -515.775812208 Force two-norm initial, final = 0.628639 2.59028e-05 Force max component initial, final = 0.44723 1.94808e-05 Final line search alpha, max atom move = 1 1.94808e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66615 | 0.66615 | 0.66615 | 0.0 | 87.87 Neigh | 0.019484 | 0.019484 | 0.019484 | 0.0 | 2.57 Comm | 0.018207 | 0.018207 | 0.018207 | 0.0 | 2.40 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.07 Other | | 0.05367 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27879 ave 27879 max 27879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27879 Ave neighs/atom = 240.336 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 948290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948290 -515.69025 -515.69025 105.73285 -510.52729 409.25324 418.47261 -515.69025 0 948300 -515.69083 -515.69083 -27.72622 -11.152599 -29.397863 -42.628199 -515.69083 0 948400 -515.69095 -515.69095 -1.7106804 -1.109354 -2.8520441 -1.1706431 -515.69095 0 948500 -515.69095 -515.69095 0.85288614 0.54583243 1.2439543 0.76887171 -515.69095 0 948600 -515.69095 -515.69095 0.00036043181 -0.0037869493 0.00024813915 0.0046201056 -515.69095 0 948700 -515.69095 -515.69095 -1.3564483e-05 -5.6345842e-06 -4.8711489e-06 -3.0187717e-05 -515.69095 0 948740 -515.69095 -515.69095 -1.7103254e-07 2.3421758e-07 8.0613854e-08 -8.2792905e-07 -515.69095 0 Loop time of 0.770293 on 1 procs for 450 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.690246315 -515.690954177 -515.690954177 Force two-norm initial, final = 0.624242 7.94511e-10 Force max component initial, final = 0.403148 6.53743e-10 Final line search alpha, max atom move = 1 6.53743e-10 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67288 | 0.67288 | 0.67288 | 0.0 | 87.35 Neigh | 0.023451 | 0.023451 | 0.023451 | 0.0 | 3.04 Comm | 0.018488 | 0.018488 | 0.018488 | 0.0 | 2.40 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.01 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.06 Other | | 0.05488 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27891 ave 27891 max 27891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27891 Ave neighs/atom = 240.44 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 : 948740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948740 -515.60251 -515.60251 145.2696 -406.7335 363.105 479.4373 -515.60251 0 948800 -515.60333 -515.60333 31.916968 -8.3720155 52.990646 51.132274 -515.60333 0 948900 -515.60335 -515.60335 -1.6842278 -2.3739953 -0.44348991 -2.2351983 -515.60335 0 949000 -515.60335 -515.60335 -0.00037002079 0.0025882172 -0.0022269227 -0.0014713569 -515.60335 0 949048 -515.60335 -515.60335 -0.0020599433 0.011725581 -0.018233668 0.00032825732 -515.60335 0 Loop time of 0.543318 on 1 procs for 308 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.602514935 -515.603345834 -515.603345834 Force two-norm initial, final = 0.586837 1.82843e-05 Force max component initial, final = 0.378627 1.43994e-05 Final line search alpha, max atom move = 1 1.43994e-05 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46168 | 0.46168 | 0.46168 | 0.0 | 84.97 Neigh | 0.029634 | 0.029634 | 0.029634 | 0.0 | 5.45 Comm | 0.013745 | 0.013745 | 0.013745 | 0.0 | 2.53 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.06 Other | | 0.03785 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27931 ave 27931 max 27931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27931 Ave neighs/atom = 240.784 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 : 949048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949048 -515.52104 -515.52104 176.60338 -275.61683 301.52854 503.89842 -515.52104 0 949100 -515.52186 -515.52186 0.98405332 16.775055 10.201589 -24.024483 -515.52186 0 949200 -515.52188 -515.52188 1.5781863 3.1874705 2.5078083 -0.96071978 -515.52188 0 949300 -515.52188 -515.52188 0.88270222 1.6616923 0.43395428 0.55246008 -515.52188 0 949400 -515.52188 -515.52188 0.13240957 1.2380542 4.1013607 -4.9421862 -515.52188 0 949500 -515.52188 -515.52188 0.003155314 -0.039913402 0.036505346 0.012873998 -515.52188 0 949592 -515.52188 -515.52188 -0.0019871027 -0.0036116626 0.00026891707 -0.0026185625 -515.52188 0 Loop time of 0.928939 on 1 procs for 544 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.521043715 -515.52187592 -515.52187592 Force two-norm initial, final = 0.526611 4.87083e-06 Force max component initial, final = 0.397988 2.8533e-06 Final line search alpha, max atom move = 1 2.8533e-06 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81633 | 0.81633 | 0.81633 | 0.0 | 87.88 Neigh | 0.023127 | 0.023127 | 0.023127 | 0.0 | 2.49 Comm | 0.022272 | 0.022272 | 0.022272 | 0.0 | 2.40 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.07 Other | | 0.06645 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27959 ave 27959 max 27959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27959 Ave neighs/atom = 241.026 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 : 949592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949592 -515.45293 -515.45293 185.87542 -154.34844 228.4372 483.53751 -515.45293 0 949600 -515.45336 -515.45336 120.93863 199.148 50.796143 112.87175 -515.45336 0 949700 -515.45363 -515.45363 0.59814062 -6.3823475 -7.2660645 15.442834 -515.45363 0 949800 -515.45363 -515.45363 0.21820842 0.3233008 -2.9600642 3.2913886 -515.45363 0 949900 -515.45363 -515.45363 -0.0027659403 0.040733101 -0.096925232 0.047894311 -515.45363 0 950000 -515.45363 -515.45363 -0.0031461339 -0.0022828261 -0.00029967662 -0.006855899 -515.45363 0 950095 -515.45363 -515.45363 -1.3475342e-06 -1.3212253e-06 -1.2454498e-06 -1.4759275e-06 -515.45363 0 Loop time of 0.855751 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 = -515.452934197 -515.453628573 -515.453628573 Force two-norm initial, final = 0.45236 1.89526e-09 Force max component initial, final = 0.381958 1.16583e-09 Final line search alpha, max atom move = 1 1.16583e-09 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74494 | 0.74494 | 0.74494 | 0.0 | 87.05 Neigh | 0.029191 | 0.029191 | 0.029191 | 0.0 | 3.41 Comm | 0.020653 | 0.020653 | 0.020653 | 0.0 | 2.41 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.07 Other | | 0.06026 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27943 ave 27943 max 27943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27943 Ave neighs/atom = 240.888 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 : 950095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950095 -515.40319 -515.40319 167.94147 -65.139758 147.94271 421.02146 -515.40319 0 950100 -515.40344 -515.40344 -190.1199 -189.89581 -167.17888 -213.28501 -515.40344 0 950200 -515.40363 -515.40363 10.586829 -7.1198338 18.779651 20.100668 -515.40363 0 950300 -515.40364 -515.40364 2.1221734 6.5130065 2.4225817 -2.5690681 -515.40364 0 950400 -515.40364 -515.40364 1.7720418 -2.5880326 2.7915974 5.1125607 -515.40364 0 950500 -515.40365 -515.40365 0.2716058 -0.25990349 -0.28520236 1.3599232 -515.40365 0 950600 -515.40365 -515.40365 0.30619447 0.19877302 0.52645005 0.19336032 -515.40365 0 950700 -515.40365 -515.40365 0.0073344707 0.16249443 -0.05454862 -0.0859424 -515.40365 0 950767 -515.40365 -515.40365 0.0060030747 0.017656395 0.0086468112 -0.0082939826 -515.40365 0 Loop time of 1.18682 on 1 procs for 672 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.403185354 -515.403645057 -515.403645057 Force two-norm initial, final = 0.365255 2.34349e-05 Force max component initial, final = 0.332622 1.39514e-05 Final line search alpha, max atom move = 1 1.39514e-05 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0364 | 1.0364 | 1.0364 | 0.0 | 87.32 Neigh | 0.034703 | 0.034703 | 0.034703 | 0.0 | 2.92 Comm | 0.028535 | 0.028535 | 0.028535 | 0.0 | 2.40 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.07 Other | | 0.08621 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27945 ave 27945 max 27945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27945 Ave neighs/atom = 240.905 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 : 950767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950767 -515.37471 -515.37471 122.55003 -17.242403 62.954323 321.93817 -515.37471 0 950800 -515.37491 -515.37491 -7.6372512 10.801882 -18.383936 -15.329699 -515.37491 0 950900 -515.37493 -515.37493 0.44087428 0.39879395 0.40501174 0.51881714 -515.37493 0 951000 -515.37493 -515.37493 0.077678792 0.038840476 0.10111526 0.093080639 -515.37493 0 951100 -515.37493 -515.37493 0.005901316 0.0077437275 0.0078857684 0.0020744523 -515.37493 0 951200 -515.37493 -515.37493 1.8474192e-07 8.6208647e-08 2.5973344e-08 4.4204377e-07 -515.37493 0 951241 -515.37493 -515.37493 2.6050095e-08 2.047106e-09 6.4299212e-08 1.1803967e-08 -515.37493 0 Loop time of 0.847624 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 = -515.374712118 -515.374925756 -515.374925756 Force two-norm initial, final = 0.263825 5.55433e-11 Force max component initial, final = 0.254376 5.08111e-11 Final line search alpha, max atom move = 1 5.08111e-11 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74285 | 0.74285 | 0.74285 | 0.0 | 87.64 Neigh | 0.021158 | 0.021158 | 0.021158 | 0.0 | 2.50 Comm | 0.020401 | 0.020401 | 0.020401 | 0.0 | 2.41 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.07 Other | | 0.06251 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27929 ave 27929 max 27929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27929 Ave neighs/atom = 240.767 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 : 951241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951241 -515.36864 -515.36864 57.972171 1.2324 -23.070815 195.75493 -515.36864 0 951300 -515.36869 -515.36869 -2.8172049 -8.1306366 6.8857752 -7.2067532 -515.36869 0 951400 -515.3687 -515.3687 -0.051712725 -0.29950296 -0.0036513528 0.14801614 -515.3687 0 951500 -515.3687 -515.3687 -0.4215786 -0.82136547 0.0099488797 -0.45331922 -515.3687 0 951600 -515.3687 -515.3687 -0.062393801 0.025656566 -0.001735523 -0.21110245 -515.3687 0 951700 -515.3687 -515.3687 8.7930507e-06 1.3372345e-05 2.3190851e-05 -1.0184044e-05 -515.3687 0 951800 -515.3687 -515.3687 -1.7038856e-07 -1.0153784e-07 -8.1047438e-08 -3.2858041e-07 -515.3687 0 951900 -515.3687 -515.3687 5.2228659e-08 3.2673775e-08 1.5209829e-07 -2.8086087e-08 -515.3687 0 951958 -515.3687 -515.3687 -1.8589311e-09 -1.6925497e-09 -2.0136266e-09 -1.870617e-09 -515.3687 0 Loop time of 1.2293 on 1 procs for 717 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.368639155 -515.368695445 -515.368695445 Force two-norm initial, final = 0.157047 1.13708e-11 Force max component initial, final = 0.154688 2.66742e-12 Final line search alpha, max atom move = 1 2.66742e-12 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0946 | 1.0946 | 1.0946 | 0.0 | 89.04 Neigh | 0.014193 | 0.014193 | 0.014193 | 0.0 | 1.15 Comm | 0.028915 | 0.028915 | 0.028915 | 0.0 | 2.35 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.07 Other | | 0.09059 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5503 ave 5503 max 5503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27927 ave 27927 max 27927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27927 Ave neighs/atom = 240.75 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 : 951958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951958 -515.38456 -515.38456 -8.2910836 21.828886 -105.85124 59.149103 -515.38456 0 952000 -515.38461 -515.38461 -0.3157909 0.61952984 -3.2571601 1.6902575 -515.38461 0 952100 -515.38461 -515.38461 0.95044455 0.31432916 0.41585493 2.1211496 -515.38461 0 952200 -515.38461 -515.38461 -0.014087684 -0.48964706 -0.027721655 0.47510567 -515.38461 0 952300 -515.38461 -515.38461 -0.018202883 -0.073710258 -0.1858644 0.20496601 -515.38461 0 952394 -515.38461 -515.38461 0.0086135729 0.0071670423 0.0083251224 0.010348554 -515.38461 0 Loop time of 0.780436 on 1 procs for 436 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.384558846 -515.384609227 -515.384609227 Force two-norm initial, final = 0.105492 1.20008e-05 Force max component initial, final = 0.083649 8.17768e-06 Final line search alpha, max atom move = 1 8.17768e-06 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69605 | 0.69605 | 0.69605 | 0.0 | 89.19 Neigh | 0.0061903 | 0.0061903 | 0.0061903 | 0.0 | 0.79 Comm | 0.018458 | 0.018458 | 0.018458 | 0.0 | 2.37 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.07 Other | | 0.05912 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27939 ave 27939 max 27939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27939 Ave neighs/atom = 240.853 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 : 952394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952394 -515.42071 -515.42071 -59.682353 72.615499 -182.45018 -69.21238 -515.42071 0 952400 -515.42086 -515.42086 8.7037148 13.14647 1.0625108 11.902164 -515.42086 0 952500 -515.42089 -515.42089 -1.0394377 -1.2789238 0.27699147 -2.1163807 -515.42089 0 952600 -515.42089 -515.42089 -1.0853655 -1.056254 0.2496837 -2.4495261 -515.42089 0 952700 -515.42089 -515.42089 -0.51850174 -1.0966456 0.34123024 -0.80008989 -515.42089 0 952800 -515.42089 -515.42089 0.086617674 0.054100803 0.092841068 0.11291115 -515.42089 0 952900 -515.42089 -515.42089 -0.0030614921 -0.012982885 -0.0097248036 0.013523212 -515.42089 0 953000 -515.42089 -515.42089 -0.00023576457 -0.00020024387 -0.00031018385 -0.000196866 -515.42089 0 953100 -515.42089 -515.42089 -2.0848943e-06 -2.1813823e-06 -2.091639e-06 -1.9816614e-06 -515.42089 0 953189 -515.42089 -515.42089 3.7105349e-09 4.6069916e-09 -1.3909902e-08 2.0434515e-08 -515.42089 0 Loop time of 1.31355 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 = -515.420709881 -515.420889713 -515.420889713 Force two-norm initial, final = 0.179525 2.36573e-11 Force max component initial, final = 0.14418 1.61478e-11 Final line search alpha, max atom move = 1 1.61478e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1802 | 1.1802 | 1.1802 | 0.0 | 89.85 Neigh | 0.0051458 | 0.0051458 | 0.0051458 | 0.0 | 0.39 Comm | 0.030864 | 0.030864 | 0.030864 | 0.0 | 2.35 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.02 Modify | 0.00090051 | 0.00090051 | 0.00090051 | 0.0 | 0.07 Other | | 0.09621 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27943 ave 27943 max 27943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27943 Ave neighs/atom = 240.888 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 : 953189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953189 -515.47388 -515.47388 -91.985434 155.82643 -252.71712 -179.06562 -515.47388 0 953200 -515.47421 -515.47421 13.135151 8.1556339 18.141513 13.108306 -515.47421 0 953300 -515.47426 -515.47426 -2.2453333 10.616091 -14.099059 -3.2530316 -515.47426 0 953400 -515.47426 -515.47426 -1.2994511 -1.0035013 -2.1685811 -0.72627083 -515.47426 0 953500 -515.47426 -515.47426 -1.2174008 -1.4061298 -1.2735746 -0.97249796 -515.47426 0 953600 -515.47426 -515.47426 -0.25172203 -0.29084962 -0.21765897 -0.24665751 -515.47426 0 953700 -515.47426 -515.47426 -0.00021952125 -3.3062794e-05 -0.00047240282 -0.00015309813 -515.47426 0 953800 -515.47426 -515.47426 -1.8820062e-05 -1.7066852e-05 -1.9132075e-05 -2.0261259e-05 -515.47426 0 953900 -515.47426 -515.47426 2.3534325e-08 4.8485599e-09 -4.5076803e-09 7.0262096e-08 -515.47426 0 953933 -515.47426 -515.47426 6.3008319e-09 2.5404694e-09 -1.5297782e-09 1.7891805e-08 -515.47426 0 Loop time of 1.26547 on 1 procs for 744 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.473884868 -515.474256918 -515.474256918 Force two-norm initial, final = 0.290348 2.16202e-11 Force max component initial, final = 0.199697 1.41379e-11 Final line search alpha, max atom move = 1 1.41379e-11 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1294 | 1.1294 | 1.1294 | 0.0 | 89.24 Neigh | 0.011438 | 0.011438 | 0.011438 | 0.0 | 0.90 Comm | 0.029662 | 0.029662 | 0.029662 | 0.0 | 2.34 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 0.07 Other | | 0.09394 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27989 ave 27989 max 27989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27989 Ave neighs/atom = 241.284 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 : 953933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953933 -515.53925 -515.53925 -103.82269 264.20448 -315.08247 -260.59009 -515.53925 0 954000 -515.53978 -515.53978 4.8861429 2.1738329 7.0698387 5.4147572 -515.53978 0 954100 -515.53978 -515.53978 -1.0603184 -0.0043523164 -1.6985284 -1.4780744 -515.53978 0 954200 -515.53978 -515.53978 -0.0065550802 -0.0122099 0.0016028054 -0.0090581462 -515.53978 0 954300 -515.53978 -515.53978 0.00083936908 0.0017592264 0.0021118382 -0.0013529574 -515.53978 0 954400 -515.53978 -515.53978 1.5246946e-06 -1.1104154e-05 -1.2744752e-05 2.842299e-05 -515.53978 0 954473 -515.53978 -515.53978 -1.820061e-09 -5.3829337e-10 -3.7856323e-09 -1.1362573e-09 -515.53978 0 Loop time of 0.946389 on 1 procs for 540 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.539245023 -515.539783758 -515.539783758 Force two-norm initial, final = 0.400063 1.91387e-11 Force max component initial, final = 0.248957 4.35074e-12 Final line search alpha, max atom move = 1 4.35074e-12 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82463 | 0.82463 | 0.82463 | 0.0 | 87.13 Neigh | 0.028039 | 0.028039 | 0.028039 | 0.0 | 2.96 Comm | 0.023155 | 0.023155 | 0.023155 | 0.0 | 2.45 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.07 Other | | 0.06982 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28001 ave 28001 max 28001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28001 Ave neighs/atom = 241.388 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 : 954473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954473 -515.61015 -515.61015 -99.966161 371.57918 -366.69631 -304.78135 -515.61015 0 954500 -515.6107 -515.6107 -27.59636 61.742514 -50.216973 -94.314622 -515.6107 0 954600 -515.61076 -515.61076 4.741602 5.1895712 3.0618229 5.9734118 -515.61076 0 954700 -515.61076 -515.61076 0.053804037 0.48626958 -0.11120362 -0.21365385 -515.61076 0 954800 -515.61076 -515.61076 0.00013831964 0.00012058571 0.00027541671 1.8956518e-05 -515.61076 0 954900 -515.61076 -515.61076 1.210888e-07 6.0620704e-08 5.9813016e-07 -2.9548446e-07 -515.61076 0 954974 -515.61076 -515.61076 -3.3303844e-09 -2.4198041e-09 -6.6078541e-09 -9.6349506e-10 -515.61076 0 Loop time of 0.815778 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 = -515.610151925 -515.610762087 -515.610762087 Force two-norm initial, final = 0.490566 7.50523e-12 Force max component initial, final = 0.293568 5.22084e-12 Final line search alpha, max atom move = 1 5.22084e-12 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71261 | 0.71261 | 0.71261 | 0.0 | 87.35 Neigh | 0.025244 | 0.025244 | 0.025244 | 0.0 | 3.09 Comm | 0.019674 | 0.019674 | 0.019674 | 0.0 | 2.41 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.07 Other | | 0.0576 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27997 ave 27997 max 27997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27997 Ave neighs/atom = 241.353 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 : 954974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954974 -515.67826 -515.67826 -82.514603 460.09841 -403.76873 -303.8735 -515.67826 0 955000 -515.67878 -515.67878 0.70917118 5.7116153 -17.257913 13.673811 -515.67878 0 955100 -515.67881 -515.67881 -0.17341983 -0.013350226 -0.35572115 -0.15118811 -515.67881 0 955200 -515.67881 -515.67881 0.39465035 0.23974928 0.57309814 0.37110363 -515.67881 0 955300 -515.67881 -515.67881 0.0049173743 0.0060543473 0.0016041898 0.0070935858 -515.67881 0 955384 -515.67881 -515.67881 -0.00037418394 -0.00032902042 -0.00034137125 -0.00045216014 -515.67881 0 Loop time of 0.708504 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 = -515.67826308 -515.678814995 -515.678814995 Force two-norm initial, final = 0.549329 5.1862e-07 Force max component initial, final = 0.363468 3.57214e-07 Final line search alpha, max atom move = 1 3.57214e-07 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60477 | 0.60477 | 0.60477 | 0.0 | 85.36 Neigh | 0.036009 | 0.036009 | 0.036009 | 0.0 | 5.08 Comm | 0.017797 | 0.017797 | 0.017797 | 0.0 | 2.51 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00045967 | 0.00045967 | 0.00045967 | 0.0 | 0.06 Other | | 0.04938 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28001 ave 28001 max 28001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28001 Ave neighs/atom = 241.388 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 : 955384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955384 -515.73412 -515.73412 -53.918669 515.479 -422.59599 -254.63902 -515.73412 0 955400 -515.73445 -515.73445 -51.810313 -25.045396 -80.657376 -49.728167 -515.73445 0 955500 -515.7345 -515.7345 2.1608501 2.5633775 1.6326183 2.2865545 -515.7345 0 955600 -515.7345 -515.7345 0.68835174 -0.60301092 2.5982734 0.069792755 -515.7345 0 955700 -515.7345 -515.7345 0.01673256 -0.20861321 0.15317813 0.10563276 -515.7345 0 955709 -515.7345 -515.7345 0.066294521 -0.049772498 0.073689645 0.17496642 -515.7345 0 Loop time of 0.560424 on 1 procs for 325 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.734116287 -515.734502159 -515.734502159 Force two-norm initial, final = 0.569013 0.000190933 Force max component initial, final = 0.407183 0.000138216 Final line search alpha, max atom move = 1 0.000138216 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48698 | 0.48698 | 0.48698 | 0.0 | 86.89 Neigh | 0.018893 | 0.018893 | 0.018893 | 0.0 | 3.37 Comm | 0.013692 | 0.013692 | 0.013692 | 0.0 | 2.44 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.06 Other | | 0.04043 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28013 ave 28013 max 28013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28013 Ave neighs/atom = 241.491 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 : 955709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955709 -515.76804 -515.76804 -17.92077 525.84434 -420.39473 -159.21192 -515.76804 0 955800 -515.76823 -515.76823 4.3332642 -1.2664419 6.6109462 7.6552883 -515.76823 0 955900 -515.76824 -515.76824 -0.21821922 0.12354405 -0.13569867 -0.64250303 -515.76824 0 956000 -515.76824 -515.76824 0.0010963023 -0.0046790674 -0.008701955 0.016669929 -515.76824 0 956024 -515.76824 -515.76824 0.00066834785 0.015393866 -0.017563065 0.0041742423 -515.76824 0 Loop time of 0.562307 on 1 procs for 315 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 = -515.768044172 -515.768235434 -515.768235434 Force two-norm initial, final = 0.548143 2.02272e-05 Force max component initial, final = 0.415347 1.38751e-05 Final line search alpha, max atom move = 1 1.38751e-05 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49101 | 0.49101 | 0.49101 | 0.0 | 87.32 Neigh | 0.015903 | 0.015903 | 0.015903 | 0.0 | 2.83 Comm | 0.01362 | 0.01362 | 0.01362 | 0.0 | 2.42 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.06 Other | | 0.04134 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28019 ave 28019 max 28019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28019 Ave neighs/atom = 241.543 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 : 956024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956024 -515.77129 -515.77129 21.372306 485.56377 -396.34738 -25.099475 -515.77129 0 956100 -515.77137 -515.77137 1.3906052 2.5409578 3.2580296 -1.6271717 -515.77137 0 956200 -515.77137 -515.77137 -0.76615066 -0.38559581 -0.22091907 -1.6919371 -515.77137 0 956300 -515.77137 -515.77137 0.41561414 0.26318597 0.13729156 0.84636489 -515.77137 0 956400 -515.77137 -515.77137 -0.016290295 -0.099221094 0.19474496 -0.14439475 -515.77137 0 956487 -515.77137 -515.77137 0.013186544 -0.09297533 0.091462162 0.041072799 -515.77137 0 Loop time of 0.761937 on 1 procs for 463 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.771287537 -515.771372754 -515.771372754 Force two-norm initial, final = 0.495672 0.000108602 Force max component initial, final = 0.38352 7.34197e-05 Final line search alpha, max atom move = 1 7.34197e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68668 | 0.68668 | 0.68668 | 0.0 | 90.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01768 | 0.01768 | 0.01768 | 0.0 | 2.32 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.01 Modify | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.07 Other | | 0.05697 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27990 ave 27990 max 27990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27990 Ave neighs/atom = 241.293 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 : 956487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956487 -515.73713 -515.73713 61.272231 396.82271 -351.09015 138.08413 -515.73713 0 956500 -515.73731 -515.73731 -1.1317396 21.071386 -11.388895 -13.07771 -515.73731 0 956600 -515.73732 -515.73732 -3.2479699 2.8408141 -2.8139024 -9.7708213 -515.73732 0 956700 -515.73733 -515.73733 -1.2470807 0.16087587 -5.3012782 1.3991604 -515.73733 0 956800 -515.73733 -515.73733 -1.2310948 -0.47006301 -1.8167553 -1.4064661 -515.73733 0 956900 -515.73733 -515.73733 0.091044077 0.066596684 0.07144492 0.13509063 -515.73733 0 957000 -515.73733 -515.73733 -0.00071379201 -0.0063698734 -0.00051571647 0.0047442138 -515.73733 0 957100 -515.73733 -515.73733 -8.0046997e-05 -7.1661983e-05 -6.7808122e-05 -0.00010067089 -515.73733 0 957104 -515.73733 -515.73733 -2.1232163e-07 1.0352333e-05 2.5830266e-05 -3.6819564e-05 -515.73733 0 Loop time of 1.03908 on 1 procs for 617 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.737134297 -515.737327022 -515.737327022 Force two-norm initial, final = 0.436601 7.98237e-08 Force max component initial, final = 0.313431 2.90819e-08 Final line search alpha, max atom move = 1 2.90819e-08 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92422 | 0.92422 | 0.92422 | 0.0 | 88.95 Neigh | 0.012674 | 0.012674 | 0.012674 | 0.0 | 1.22 Comm | 0.024551 | 0.024551 | 0.024551 | 0.0 | 2.36 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.07 Other | | 0.07675 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27998 ave 27998 max 27998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27998 Ave neighs/atom = 241.362 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 : 957104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957104 -515.6619 -515.6619 100.50659 271.11214 -288.13912 318.54677 -515.6619 0 957200 -515.66251 -515.66251 -2.3584162 -3.4166908 -2.5360546 -1.1225031 -515.66251 0 957300 -515.66251 -515.66251 0.25111586 0.50383289 -0.031185448 0.28070014 -515.66251 0 957400 -515.66251 -515.66251 0.1486388 0.30531497 0.23435343 -0.093752004 -515.66251 0 957500 -515.66251 -515.66251 0.10684066 0.140285 0.073712909 0.10652406 -515.66251 0 957600 -515.66251 -515.66251 -0.0075243705 -0.0071083958 -0.0075738651 -0.0078908506 -515.66251 0 957665 -515.66251 -515.66251 0.0048731632 0.0016789688 0.0075232439 0.0054172769 -515.66251 0 Loop time of 0.990042 on 1 procs for 561 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.661898414 -515.6625146 -515.6625146 Force two-norm initial, final = 0.417984 7.48515e-06 Force max component initial, final = 0.251617 5.94386e-06 Final line search alpha, max atom move = 1 5.94386e-06 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84757 | 0.84757 | 0.84757 | 0.0 | 85.61 Neigh | 0.045488 | 0.045488 | 0.045488 | 0.0 | 4.59 Comm | 0.02491 | 0.02491 | 0.02491 | 0.0 | 2.52 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.07 Other | | 0.07125 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27995 ave 27995 max 27995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27995 Ave neighs/atom = 241.336 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 : 957665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957665 -515.54559 -515.54559 139.59923 126.05515 -212.64657 505.3891 -515.54559 0 957700 -515.54691 -515.54691 -31.300145 -26.420403 -54.3168 -13.16323 -515.54691 0 957800 -515.547 -515.547 1.3154653 1.409852 1.4499592 1.0865845 -515.547 0 957900 -515.547 -515.547 0.11375893 0.057152836 0.09558919 0.18853477 -515.547 0 958000 -515.547 -515.547 0.29665778 -0.037019939 0.7367191 0.19027418 -515.547 0 958100 -515.547 -515.547 0.13247879 0.1631433 0.14060957 0.09368349 -515.547 0 958200 -515.547 -515.547 0.0014548 0.0024523225 0.0021367649 -0.00022468727 -515.547 0 958300 -515.547 -515.547 4.6619992e-08 1.1549413e-06 -1.4542003e-06 4.3911906e-07 -515.547 0 958400 -515.547 -515.547 1.0468833e-08 9.032693e-08 -7.018171e-08 1.126128e-08 -515.547 0 958417 -515.547 -515.547 -2.8417786e-09 -6.4763841e-10 -8.4388582e-10 -7.0338117e-09 -515.547 0 Loop time of 1.26919 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 = -515.545586827 -515.546997251 -515.546997251 Force two-norm initial, final = 0.478081 1.1148e-11 Force max component initial, final = 0.399238 5.55603e-12 Final line search alpha, max atom move = 1 5.55603e-12 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1088 | 1.1088 | 1.1088 | 0.0 | 87.36 Neigh | 0.035649 | 0.035649 | 0.035649 | 0.0 | 2.81 Comm | 0.031567 | 0.031567 | 0.031567 | 0.0 | 2.49 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.07 Other | | 0.09212 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27984 ave 27984 max 27984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27984 Ave neighs/atom = 241.241 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 958417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958417 -515.39218 -515.39218 179.35254 -17.485195 -133.90617 689.449 -515.39218 0 958500 -515.39474 -515.39474 -18.281838 -23.506518 2.5100802 -33.849078 -515.39474 0 958600 -515.39475 -515.39475 4.1369447 0.5559084 7.4047068 4.4502189 -515.39475 0 958700 -515.39475 -515.39475 -0.011619499 0.17093637 -0.068956026 -0.13683884 -515.39475 0 958800 -515.39475 -515.39475 -0.040531187 -0.091921333 -0.0035671081 -0.02610512 -515.39475 0 958887 -515.39475 -515.39475 3.6033897e-06 0.00013679792 -0.00011179751 -1.4190246e-05 -515.39475 0 Loop time of 0.828064 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 = -515.392183894 -515.394754007 -515.394754007 Force two-norm initial, final = 0.601815 1.47851e-07 Force max component initial, final = 0.544714 1.08111e-07 Final line search alpha, max atom move = 1 1.08111e-07 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7003 | 0.7003 | 0.7003 | 0.0 | 84.57 Neigh | 0.047881 | 0.047881 | 0.047881 | 0.0 | 5.78 Comm | 0.021081 | 0.021081 | 0.021081 | 0.0 | 2.55 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.06 Other | | 0.05817 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27968 ave 27968 max 27968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27968 Ave neighs/atom = 241.103 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 : 958887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958887 -515.20951 -515.20951 224.18931 -134.55168 -58.66056 865.78017 -515.20951 0 958900 -515.21279 -515.21279 -145.15873 139.63128 -547.85941 -27.248046 -515.21279 0 959000 -515.21354 -515.21354 -0.74581097 -14.125908 -1.6308557 13.519331 -515.21354 0 959100 -515.21355 -515.21355 -1.1918145 -0.44186315 -2.596574 -0.53700626 -515.21355 0 959200 -515.21355 -515.21355 0.07693605 0.44865847 0.15721715 -0.37506747 -515.21355 0 959300 -515.21355 -515.21355 -0.027201512 -0.021675531 -0.030541898 -0.029387106 -515.21355 0 959400 -515.21355 -515.21355 -7.1893556e-05 -0.00037802289 -0.00018816282 0.00035050505 -515.21355 0 959500 -515.21355 -515.21355 -7.0308895e-06 -6.3819716e-06 -7.5528164e-06 -7.1578806e-06 -515.21355 0 959600 -515.21355 -515.21355 5.1330993e-07 4.3365982e-07 -2.3093165e-07 1.3372016e-06 -515.21355 0 959649 -515.21355 -515.21355 -3.3191809e-08 -4.3286839e-08 -4.4901257e-08 -1.1387332e-08 -515.21355 0 Loop time of 1.30246 on 1 procs for 762 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.209509771 -515.213550439 -515.213550439 Force two-norm initial, final = 0.749335 7.96036e-11 Force max component initial, final = 0.684165 3.54902e-11 Final line search alpha, max atom move = 1 3.54902e-11 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1358 | 1.1358 | 1.1358 | 0.0 | 87.20 Neigh | 0.039173 | 0.039173 | 0.039173 | 0.0 | 3.01 Comm | 0.031832 | 0.031832 | 0.031832 | 0.0 | 2.44 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.02 Modify | 0.00092268 | 0.00092268 | 0.00092268 | 0.0 | 0.07 Other | | 0.09448 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27944 ave 27944 max 27944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27944 Ave neighs/atom = 240.897 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 : 959649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959649 -515.00857 -515.00857 276.25775 -204.26944 8.3095745 1024.7331 -515.00857 0 959700 -515.01404 -515.01404 -57.717171 -105.32089 5.285826 -73.116452 -515.01404 0 959800 -515.01426 -515.01426 7.7413261 -5.01401 31.425569 -3.1875804 -515.01426 0 959900 -515.01426 -515.01426 -0.9254265 -0.28998495 -1.2544574 -1.2318372 -515.01426 0 960000 -515.01426 -515.01426 -0.30344723 -0.34999459 -0.32192433 -0.23842278 -515.01426 0 960100 -515.01426 -515.01426 0.011442999 0.0037296313 0.022369268 0.0082300981 -515.01426 0 960200 -515.01426 -515.01426 0.040524643 0.0289829 0.056331375 0.036259656 -515.01426 0 960300 -515.01426 -515.01426 0.00047785478 0.0018436545 -0.0024432663 0.0020331761 -515.01426 0 960400 -515.01426 -515.01426 -2.0623081e-05 0.00050031997 0.00057178611 -0.0011339753 -515.01426 0 960441 -515.01426 -515.01426 -3.3609403e-09 -2.2172782e-08 3.4103161e-08 -2.20132e-08 -515.01426 0 Loop time of 1.39745 on 1 procs for 792 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.008571165 -515.014263978 -515.014263978 Force two-norm initial, final = 0.886951 1.18052e-09 Force max component initial, final = 0.809997 2.81325e-10 Final line search alpha, max atom move = 1 2.81325e-10 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2007 | 1.2007 | 1.2007 | 0.0 | 85.92 Neigh | 0.059431 | 0.059431 | 0.059431 | 0.0 | 4.25 Comm | 0.034652 | 0.034652 | 0.034652 | 0.0 | 2.48 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.01 Modify | 0.00092673 | 0.00092673 | 0.00092673 | 0.0 | 0.07 Other | | 0.1016 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27928 ave 27928 max 27928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27928 Ave neighs/atom = 240.759 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 : 960441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960441 -514.8024 -514.8024 334.53893 -214.2569 62.66394 1155.2097 -514.8024 0 960500 -514.80943 -514.80943 24.379054 54.631756 66.502998 -47.997592 -514.80943 0 960600 -514.80972 -514.80972 3.3169098 4.095759 8.6592134 -2.8042431 -514.80972 0 960700 -514.80973 -514.80973 -1.2689281 6.5756134 -10.808972 0.42657456 -514.80973 0 960800 -514.80973 -514.80973 0.074730424 -0.5604558 0.8218561 -0.037209034 -514.80973 0 960900 -514.80973 -514.80973 0.00099726936 -0.0017469839 0.0029231695 0.0018156225 -514.80973 0 961000 -514.80973 -514.80973 1.6481817e-06 1.4465296e-06 9.7092218e-07 2.5270933e-06 -514.80973 0 961100 -514.80973 -514.80973 1.1960624e-08 2.1339773e-08 2.4244523e-08 -9.7024254e-09 -514.80973 0 961110 -514.80973 -514.80973 1.2543524e-08 6.3139949e-09 2.7572892e-08 3.7436858e-09 -514.80973 0 Loop time of 1.19378 on 1 procs for 669 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.802396074 -514.809730685 -514.809730685 Force two-norm initial, final = 0.994208 3.00652e-11 Force max component initial, final = 0.913472 2.18109e-11 Final line search alpha, max atom move = 1 2.18109e-11 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0082 | 1.0082 | 1.0082 | 0.0 | 84.45 Neigh | 0.069044 | 0.069044 | 0.069044 | 0.0 | 5.78 Comm | 0.030346 | 0.030346 | 0.030346 | 0.0 | 2.54 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.07 Other | | 0.08523 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27928 ave 27928 max 27928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27928 Ave neighs/atom = 240.759 Neighbor list builds = 97 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 961110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961110 -514.86462 -514.86462 -133.28274 -50.671083 72.44234 -421.61948 -514.86462 0 961200 -514.86533 -514.86533 15.615411 29.673157 7.4862667 9.6868083 -514.86533 0 961300 -514.86533 -514.86533 0.42340781 0.32992333 0.53979961 0.40050049 -514.86533 0 961400 -514.86533 -514.86533 0.046700536 0.056636228 0.032056332 0.051409048 -514.86533 0 961498 -514.86533 -514.86533 -0.0002184357 -0.00057288951 -0.00066183968 0.00057942208 -514.86533 0 Loop time of 0.674079 on 1 procs for 388 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.864623559 -514.86533081 -514.86533081 Force two-norm initial, final = 0.354051 2.97907e-06 Force max component initial, final = 0.333556 6.9297e-07 Final line search alpha, max atom move = 1 6.9297e-07 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58182 | 0.58182 | 0.58182 | 0.0 | 86.31 Neigh | 0.02633 | 0.02633 | 0.02633 | 0.0 | 3.91 Comm | 0.016724 | 0.016724 | 0.016724 | 0.0 | 2.48 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.01 Modify | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.07 Other | | 0.0487 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27924 ave 27924 max 27924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27924 Ave neighs/atom = 240.724 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 : 961498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961498 -514.6644 -514.6644 356.66309 -201.17053 92.887434 1178.2724 -514.6644 0 961500 -514.66472 -514.66472 108.0729 294.31303 228.36816 -198.4625 -514.66472 0 961600 -514.67206 -514.67206 -3.2574686 24.662983 1.641357 -36.076746 -514.67206 0 961700 -514.67207 -514.67207 -2.3848509 -2.8934181 -1.3209774 -2.9401571 -514.67207 0 961800 -514.67208 -514.67208 -0.8782931 -3.3198385 0.68799062 -0.0030313804 -514.67208 0 961900 -514.67208 -514.67208 -0.14108025 -0.10200487 -0.15981382 -0.16142204 -514.67208 0 962000 -514.67208 -514.67208 0.0021192286 -0.0014456523 0.00040296912 0.007400369 -514.67208 0 962100 -514.67208 -514.67208 -1.2383924e-05 -0.00011430544 0.0011285241 -0.0010513705 -514.67208 0 962200 -514.67208 -514.67208 5.3840393e-05 -3.9353497e-05 -3.9128629e-05 0.00024000331 -514.67208 0 962300 -514.67208 -514.67208 -2.7510355e-07 -2.3772473e-07 -3.1565475e-07 -2.7193118e-07 -514.67208 0 962320 -514.67208 -514.67208 -3.9053311e-08 -5.4968159e-08 -3.9923586e-08 -2.2268189e-08 -514.67208 0 Loop time of 1.4393 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 = -514.664404113 -514.672075177 -514.672075177 Force two-norm initial, final = 1.00919 1.28058e-10 Force max component initial, final = 0.932007 4.35105e-11 Final line search alpha, max atom move = 1 4.35105e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2362 | 1.2362 | 1.2362 | 0.0 | 85.89 Neigh | 0.06258 | 0.06258 | 0.06258 | 0.0 | 4.35 Comm | 0.035897 | 0.035897 | 0.035897 | 0.0 | 2.49 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.00096273 | 0.00096273 | 0.00096273 | 0.0 | 0.07 Other | | 0.1035 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27908 ave 27908 max 27908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27908 Ave neighs/atom = 240.586 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 : 962320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962320 -514.48761 -514.48761 406.83399 -106.5985 117.02298 1210.0775 -514.48761 0 962400 -514.49588 -514.49588 -18.544327 -81.833687 86.449729 -60.249024 -514.49588 0 962500 -514.49599 -514.49599 2.1760047 -0.37831298 3.920425 2.9859021 -514.49599 0 962600 -514.49599 -514.49599 -0.4909064 -0.21694613 -0.77027766 -0.48549542 -514.49599 0 962700 -514.49599 -514.49599 0.29460402 0.55091676 0.092685774 0.24020952 -514.49599 0 962800 -514.49599 -514.49599 -0.0006147374 -0.00053252362 -0.00067405319 -0.00063763539 -514.49599 0 962900 -514.49599 -514.49599 -1.7635136e-06 -1.4030256e-05 2.8225095e-06 5.9172057e-06 -514.49599 0 963000 -514.49599 -514.49599 6.3982141e-07 7.1267243e-07 4.1720802e-07 7.8958379e-07 -514.49599 0 963011 -514.49599 -514.49599 2.7543696e-07 3.6168438e-07 1.0108292e-07 3.6354357e-07 -514.49599 0 Loop time of 1.20032 on 1 procs for 691 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.487613144 -514.495986231 -514.495986231 Force two-norm initial, final = 1.02429 9.82383e-10 Force max component initial, final = 0.957695 2.87727e-10 Final line search alpha, max atom move = 1 2.87727e-10 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0371 | 1.0371 | 1.0371 | 0.0 | 86.40 Neigh | 0.04499 | 0.04499 | 0.04499 | 0.0 | 3.75 Comm | 0.029848 | 0.029848 | 0.029848 | 0.0 | 2.49 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 0.07 Other | | 0.08739 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27896 ave 27896 max 27896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27896 Ave neighs/atom = 240.483 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 : 963011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963011 -514.33808 -514.33808 431.85306 4.3584906 123.57656 1167.6241 -514.33808 0 963100 -514.34613 -514.34613 -36.525146 -63.888029 15.843191 -61.5306 -514.34613 0 963200 -514.34624 -514.34624 -2.1249215 -1.8833065 -1.7237872 -2.7676708 -514.34624 0 963300 -514.34625 -514.34625 0.047042599 0.037035698 -0.12722987 0.23132197 -514.34625 0 963400 -514.34625 -514.34625 0.0077566855 0.00045195066 0.017505804 0.0053123015 -514.34625 0 963500 -514.34625 -514.34625 6.1983572e-05 0.00018333245 -0.00043401979 0.00043663806 -514.34625 0 963600 -514.34625 -514.34625 1.1786389e-06 -2.6820641e-07 -8.7096545e-08 3.8912195e-06 -514.34625 0 963700 -514.34625 -514.34625 3.8446309e-08 1.9415083e-07 1.3992438e-07 -2.1873628e-07 -514.34625 0 963764 -514.34625 -514.34625 3.0734462e-08 4.1371415e-08 2.1819374e-08 2.9012597e-08 -514.34625 0 Loop time of 1.33208 on 1 procs for 753 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.338078563 -514.346247363 -514.346247363 Force two-norm initial, final = 0.982719 4.41987e-11 Force max component initial, final = 0.924715 3.27897e-11 Final line search alpha, max atom move = 1 3.27897e-11 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1207 | 1.1207 | 1.1207 | 0.0 | 84.13 Neigh | 0.08259 | 0.08259 | 0.08259 | 0.0 | 6.20 Comm | 0.034153 | 0.034153 | 0.034153 | 0.0 | 2.56 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00092459 | 0.00092459 | 0.00092459 | 0.0 | 0.07 Other | | 0.09354 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27851 ave 27851 max 27851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27851 Ave neighs/atom = 240.095 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 : 963764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963764 -514.22088 -514.22088 420.22575 100.96353 111.35696 1048.3568 -514.22088 0 963800 -514.22729 -514.22729 61.336877 52.196246 -125.23639 257.05078 -514.22729 0 963900 -514.22781 -514.22781 0.44976885 0.23598486 0.45526556 0.65805613 -514.22781 0 964000 -514.22782 -514.22782 -0.14464562 0.18747456 -0.11687181 -0.50453961 -514.22782 0 964100 -514.22782 -514.22782 0.012847556 0.1180129 0.050560673 -0.1300309 -514.22782 0 964196 -514.22782 -514.22782 0.0024745787 0.001860374 0.0015206082 0.0040427539 -514.22782 0 Loop time of 0.782737 on 1 procs for 432 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.220879979 -514.227818364 -514.227818364 Force two-norm initial, final = 0.883878 8.69868e-06 Force max component initial, final = 0.83088 3.20444e-06 Final line search alpha, max atom move = 1 3.20444e-06 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65847 | 0.65847 | 0.65847 | 0.0 | 84.12 Neigh | 0.047962 | 0.047962 | 0.047962 | 0.0 | 6.13 Comm | 0.020076 | 0.020076 | 0.020076 | 0.0 | 2.56 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.06 Other | | 0.05563 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27816 ave 27816 max 27816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27816 Ave neighs/atom = 239.793 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 : 964196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964196 -514.13652 -514.13652 371.56546 164.57794 87.027121 863.09131 -514.13652 0 964200 -514.13787 -514.13787 -637.24364 -1396.4054 -1183.4312 668.10564 -514.13787 0 964300 -514.14141 -514.14141 -35.387236 -44.686072 -23.771232 -37.704405 -514.14141 0 964400 -514.14147 -514.14147 1.3030118 1.0875302 1.777267 1.044238 -514.14147 0 964500 -514.14147 -514.14147 -0.0026547503 1.2082777 -0.72668572 -0.48955623 -514.14147 0 964600 -514.14147 -514.14147 1.4047813 1.8198043 0.93156417 1.4629754 -514.14147 0 964700 -514.14147 -514.14147 -0.00361089 0.0016781311 -0.0032128319 -0.009297969 -514.14147 0 964767 -514.14147 -514.14147 0.0048225738 -0.011441572 0.02846215 -0.0025528566 -514.14147 0 Loop time of 1.01832 on 1 procs for 571 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.136515848 -514.141466589 -514.141466589 Force two-norm initial, final = 0.734717 2.74022e-05 Force max component initial, final = 0.684565 2.25898e-05 Final line search alpha, max atom move = 1 2.25898e-05 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86508 | 0.86508 | 0.86508 | 0.0 | 84.95 Neigh | 0.054254 | 0.054254 | 0.054254 | 0.0 | 5.33 Comm | 0.025493 | 0.025493 | 0.025493 | 0.0 | 2.50 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.06 Other | | 0.0727 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27733 ave 27733 max 27733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27733 Ave neighs/atom = 239.078 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 : 964767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964767 -514.0824 -514.0824 288.10257 178.51726 58.030354 627.7601 -514.0824 0 964800 -514.08457 -514.08457 41.02526 -50.410245 107.2242 66.261829 -514.08457 0 964900 -514.08513 -514.08513 -1.1998243 -7.2257925 -7.751457 11.377776 -514.08513 0 965000 -514.08514 -514.08514 2.914369 0.32975192 4.5242907 3.8890643 -514.08514 0 965100 -514.08514 -514.08514 -1.8784339 -2.7381021 1.6561073 -4.5533069 -514.08514 0 965200 -514.08514 -514.08514 -0.43298188 -1.4293173 -0.3929813 0.52335297 -514.08514 0 965300 -514.08514 -514.08514 0.024346761 0.15376201 -0.50170794 0.42098621 -514.08514 0 965400 -514.08514 -514.08514 0.0046067807 0.0037558266 0.0054861216 0.0045783939 -514.08514 0 965500 -514.08514 -514.08514 8.1515182e-05 0.00044449556 3.7187817e-05 -0.00023713783 -514.08514 0 965533 -514.08514 -514.08514 -7.9524906e-08 -2.8138034e-07 -4.8864539e-06 4.9292596e-06 -514.08514 0 Loop time of 1.32791 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 = -514.082397455 -514.085142752 -514.085142752 Force two-norm initial, final = 0.54365 5.88473e-09 Force max component initial, final = 0.498253 3.91272e-09 Final line search alpha, max atom move = 1 3.91272e-09 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1438 | 1.1438 | 1.1438 | 0.0 | 86.14 Neigh | 0.054944 | 0.054944 | 0.054944 | 0.0 | 4.14 Comm | 0.033388 | 0.033388 | 0.033388 | 0.0 | 2.51 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.000875 | 0.000875 | 0.000875 | 0.0 | 0.07 Other | | 0.09467 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27697 ave 27697 max 27697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27697 Ave neighs/atom = 238.767 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 : 965533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965533 -514.05486 -514.05486 171.07789 129.88743 25.912615 357.43362 -514.05486 0 965600 -514.05576 -514.05576 0.18429778 45.011156 10.084936 -54.543198 -514.05576 0 965700 -514.0558 -514.0558 0.51185594 1.4483755 -0.098982899 0.18617522 -514.0558 0 965800 -514.0558 -514.0558 0.1100872 0.9366111 -0.89685053 0.29050102 -514.0558 0 965900 -514.0558 -514.0558 0.0094558957 -0.082396856 -0.12800743 0.23877198 -514.0558 0 966000 -514.0558 -514.0558 0.084344945 0.11058295 7.4231347e-05 0.14237765 -514.0558 0 966100 -514.0558 -514.0558 0.11575849 0.063533638 -0.017540716 0.30128256 -514.0558 0 966200 -514.0558 -514.0558 0.042623765 0.020246262 0.032157796 0.075467238 -514.0558 0 966300 -514.0558 -514.0558 0.00038500375 0.00068806784 0.00050354666 -3.6603246e-05 -514.0558 0 966400 -514.0558 -514.0558 -3.7875354e-06 -3.4308389e-06 -3.6109838e-06 -4.3207835e-06 -514.0558 0 966445 -514.0558 -514.0558 -4.1382578e-07 -6.8428376e-07 -7.2706821e-08 -4.8448676e-07 -514.0558 0 Loop time of 1.6107 on 1 procs for 912 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.054864686 -514.055802121 -514.055802121 Force two-norm initial, final = 0.315668 1.79282e-09 Force max component initial, final = 0.283847 5.43544e-10 Final line search alpha, max atom move = 1 5.43544e-10 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4007 | 1.4007 | 1.4007 | 0.0 | 86.96 Neigh | 0.051501 | 0.051501 | 0.051501 | 0.0 | 3.20 Comm | 0.039307 | 0.039307 | 0.039307 | 0.0 | 2.44 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.0010743 | 0.0010743 | 0.0010743 | 0.0 | 0.07 Other | | 0.1179 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27703 ave 27703 max 27703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27703 Ave neighs/atom = 238.819 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 : 966445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966445 -514.05098 -514.05098 33.958356 36.58756 -6.1740981 71.461607 -514.05098 0 966500 -514.05105 -514.05105 -2.7599639 -3.355377 -2.5451823 -2.3793325 -514.05105 0 966600 -514.05105 -514.05105 3.3543063 1.2707312 9.5028796 -0.71069179 -514.05105 0 966700 -514.05105 -514.05105 0.045507666 3.6766405 -2.0201857 -1.5199318 -514.05105 0 966800 -514.05105 -514.05105 0.18140654 0.22639685 0.13458479 0.18323797 -514.05105 0 966900 -514.05105 -514.05105 -0.67484293 -0.65198574 -1.0017124 -0.37083068 -514.05105 0 967000 -514.05105 -514.05105 0.05546172 0.10474097 0.14724773 -0.085603539 -514.05105 0 967100 -514.05105 -514.05105 -0.13780475 -0.083724627 -0.15801644 -0.17167319 -514.05105 0 967200 -514.05105 -514.05105 -0.0070117863 0.1117078 0.012711781 -0.14545494 -514.05105 0 967300 -514.05105 -514.05105 0.0028172646 0.0018013307 0.0058223392 0.00082812382 -514.05105 0 967400 -514.05105 -514.05105 0.00012555028 9.5921493e-05 0.00013111488 0.00014961446 -514.05105 0 967490 -514.05105 -514.05105 6.7568252e-07 4.452805e-07 2.3428279e-08 1.5583388e-06 -514.05105 0 Loop time of 1.75715 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 = -514.050977049 -514.051051974 -514.051051974 Force two-norm initial, final = 0.0686473 1.39123e-09 Force max component initial, final = 0.0567675 1.23792e-09 Final line search alpha, max atom move = 1 1.23792e-09 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5664 | 1.5664 | 1.5664 | 0.0 | 89.14 Neigh | 0.018284 | 0.018284 | 0.018284 | 0.0 | 1.04 Comm | 0.041081 | 0.041081 | 0.041081 | 0.0 | 2.34 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.02 Modify | 0.00122 | 0.00122 | 0.00122 | 0.0 | 0.07 Other | | 0.1299 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27721 ave 27721 max 27721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27721 Ave neighs/atom = 238.974 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 : 967490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967490 -514.06994 -514.06994 -106.69343 -69.06603 -37.450276 -213.56398 -514.06994 0 967500 -514.07017 -514.07017 9.9644969 34.62324 -17.631405 12.901656 -514.07017 0 967600 -514.07034 -514.07034 -1.8336102 -2.328607 -1.4459946 -1.726229 -514.07034 0 967700 -514.07034 -514.07034 3.7178235 2.6828081 2.7327823 5.7378802 -514.07034 0 967800 -514.07034 -514.07034 -0.8239159 -1.0629306 -1.2017621 -0.20705495 -514.07034 0 967900 -514.07034 -514.07034 1.8280473 1.6226004 1.5987838 2.2627577 -514.07034 0 968000 -514.07034 -514.07034 0.00029973243 0.0010759737 0.00060390623 -0.0007806826 -514.07034 0 968060 -514.07034 -514.07034 -0.00097228003 -0.0014102792 -0.00059755805 -0.00090900287 -514.07034 0 Loop time of 1.00591 on 1 procs for 570 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.069943846 -514.07034338 -514.07034338 Force two-norm initial, final = 0.190199 1.49847e-06 Force max component initial, final = 0.169661 1.12018e-06 Final line search alpha, max atom move = 1 1.12018e-06 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87258 | 0.87258 | 0.87258 | 0.0 | 86.75 Neigh | 0.034561 | 0.034561 | 0.034561 | 0.0 | 3.44 Comm | 0.024791 | 0.024791 | 0.024791 | 0.0 | 2.46 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.07 Other | | 0.07316 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27715 ave 27715 max 27715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27715 Ave neighs/atom = 238.922 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 : 968060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968060 -514.11337 -514.11337 -235.48957 -153.14596 -68.57918 -484.74355 -514.11337 0 968100 -514.11486 -514.11486 67.20289 113.57237 40.410422 47.62588 -514.11486 0 968200 -514.11515 -514.11515 31.975934 65.844107 26.698313 3.3853817 -514.11515 0 968300 -514.11516 -514.11516 -1.101695 -0.10660393 -1.5913529 -1.6071282 -514.11516 0 968400 -514.11516 -514.11516 -0.11050798 -0.3226239 -0.46489697 0.45599693 -514.11516 0 968500 -514.11516 -514.11516 0.0043654763 -0.043786065 0.039335306 0.017547188 -514.11516 0 968541 -514.11516 -514.11516 0.026293928 0.069285771 0.09191818 -0.082322167 -514.11516 0 Loop time of 0.868875 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 = -514.113366059 -514.115159512 -514.115159512 Force two-norm initial, final = 0.42648 0.000112805 Force max component initial, final = 0.385016 7.29771e-05 Final line search alpha, max atom move = 1 7.29771e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73559 | 0.73559 | 0.73559 | 0.0 | 84.66 Neigh | 0.049631 | 0.049631 | 0.049631 | 0.0 | 5.71 Comm | 0.022023 | 0.022023 | 0.022023 | 0.0 | 2.53 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00057364 | 0.00057364 | 0.00057364 | 0.0 | 0.07 Other | | 0.06091 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27725 ave 27725 max 27725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27725 Ave neighs/atom = 239.009 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 : 968541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968541 -514.18438 -514.18438 -339.48638 -187.38398 -97.273978 -733.80119 -514.18438 0 968600 -514.18808 -514.18808 -83.762544 -230.73707 72.414865 -92.965425 -514.18808 0 968700 -514.18824 -514.18824 -13.7499 6.0848046 -21.510212 -25.824293 -514.18824 0 968800 -514.18824 -514.18824 -0.18051074 0.56209234 2.486698 -3.5903226 -514.18824 0 968900 -514.18824 -514.18824 -0.3455743 -0.7662319 -0.062050911 -0.20844009 -514.18824 0 969000 -514.18824 -514.18824 0.0097781881 0.023149172 0.010894722 -0.004709329 -514.18824 0 969003 -514.18824 -514.18824 -0.0018471357 -0.039726673 0.062669881 -0.028484615 -514.18824 0 Loop time of 0.877871 on 1 procs for 462 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.184375834 -514.188241822 -514.188241822 Force two-norm initial, final = 0.635208 6.32357e-05 Force max component initial, final = 0.582584 4.97263e-05 Final line search alpha, max atom move = 1 4.97263e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73345 | 0.73345 | 0.73345 | 0.0 | 83.55 Neigh | 0.059934 | 0.059934 | 0.059934 | 0.0 | 6.83 Comm | 0.022547 | 0.022547 | 0.022547 | 0.0 | 2.57 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.06 Other | | 0.06125 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27776 ave 27776 max 27776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27776 Ave neighs/atom = 239.448 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 : 969003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969003 -514.28626 -514.28626 -420.4875 -173.96759 -122.90211 -964.59278 -514.28626 0 969100 -514.29237 -514.29237 -146.95011 -302.8372 -80.618479 -57.394664 -514.29237 0 969200 -514.29246 -514.29246 -2.7834013 -7.971964 4.9432818 -5.3215216 -514.29246 0 969300 -514.29246 -514.29246 0.18285723 -0.16640163 -1.074727 1.7897004 -514.29246 0 969400 -514.29246 -514.29246 -0.13787129 -0.20587777 0.0063420767 -0.21407818 -514.29246 0 969500 -514.29246 -514.29246 -0.11148977 -0.29940693 0.15085217 -0.18591457 -514.29246 0 969596 -514.29246 -514.29246 -0.020096591 -0.01098115 -0.037483499 -0.011825123 -514.29246 0 Loop time of 1.09018 on 1 procs for 593 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.286263643 -514.292463247 -514.292463247 Force two-norm initial, final = 0.822103 4.49723e-05 Force max component initial, final = 0.76535 2.97208e-05 Final line search alpha, max atom move = 1 2.97208e-05 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91875 | 0.91875 | 0.91875 | 0.0 | 84.27 Neigh | 0.066292 | 0.066292 | 0.066292 | 0.0 | 6.08 Comm | 0.027817 | 0.027817 | 0.027817 | 0.0 | 2.55 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.06 Other | | 0.0765 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27831 ave 27831 max 27831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27831 Ave neighs/atom = 239.922 Neighbor list builds = 90 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969596 -514.42117 -514.42117 -479.76698 -127.7601 -142.53689 -1169.004 -514.42117 0 969600 -514.42473 -514.42473 -1306.0939 -1702.0008 -1553.1992 -663.08184 -514.42473 0 969700 -514.4294 -514.4294 -21.997049 -38.958107 -10.836309 -16.196731 -514.4294 0 969800 -514.42946 -514.42946 2.8287077 6.1063016 1.9292144 0.45060721 -514.42946 0 969900 -514.42946 -514.42946 -1.5886919 -3.3240344 -1.4236634 -0.018377762 -514.42946 0 970000 -514.42947 -514.42947 -0.003496693 -0.21071367 0.091434175 0.10878942 -514.42947 0 970100 -514.42947 -514.42947 0.10130132 0.14104274 0.043811286 0.11904993 -514.42947 0 970200 -514.42947 -514.42947 -0.00022254902 -0.00011626155 0.00048989208 -0.0010412776 -514.42947 0 970300 -514.42947 -514.42947 2.2236596e-06 4.476611e-05 7.7742726e-05 -0.00011583786 -514.42947 0 970351 -514.42947 -514.42947 -2.6700648e-06 -2.5438413e-06 -2.801039e-06 -2.6653141e-06 -514.42947 0 Loop time of 1.38406 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 = -514.421174472 -514.429465371 -514.429465371 Force two-norm initial, final = 0.985474 4.12475e-09 Force max component initial, final = 0.926865 2.21927e-09 Final line search alpha, max atom move = 1 2.21927e-09 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1747 | 1.1747 | 1.1747 | 0.0 | 84.87 Neigh | 0.076007 | 0.076007 | 0.076007 | 0.0 | 5.49 Comm | 0.034722 | 0.034722 | 0.034722 | 0.0 | 2.51 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.02 Modify | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.07 Other | | 0.09747 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27878 ave 27878 max 27878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27878 Ave neighs/atom = 240.328 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 : 970351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970351 -514.58816 -514.58816 -504.26382 -47.260687 -147.9379 -1317.5929 -514.58816 0 970400 -514.59694 -514.59694 -214.24124 -123.22269 -230.7418 -288.75921 -514.59694 0 970500 -514.59766 -514.59766 -4.0364371 -19.046864 5.8876397 1.0499133 -514.59766 0 970600 -514.59767 -514.59767 2.2737177 7.883824 -1.3725475 0.30987666 -514.59767 0 970700 -514.59767 -514.59767 0.33110067 -0.26887652 0.94670455 0.31547398 -514.59767 0 970800 -514.59767 -514.59767 -0.14287603 -0.22969984 -0.1751136 -0.023814658 -514.59767 0 970900 -514.59767 -514.59767 -0.52251335 -0.38868427 -0.74732114 -0.43153466 -514.59767 0 971000 -514.59767 -514.59767 -0.23560633 -0.12582963 -0.41767506 -0.16331429 -514.59767 0 971100 -514.59767 -514.59767 0.0015325468 -0.044406877 0.10272979 -0.05372527 -514.59767 0 971200 -514.59767 -514.59767 2.3358278e-05 0.00019712901 -7.956799e-05 -4.7486185e-05 -514.59767 0 971300 -514.59767 -514.59767 -1.1074335e-08 -3.6498238e-06 1.7116537e-06 1.904947e-06 -514.59767 0 971400 -514.59767 -514.59767 -1.1195827e-08 -9.7050249e-09 -2.4088322e-09 -2.1473623e-08 -514.59767 0 971430 -514.59767 -514.59767 -1.8284621e-09 -1.3437378e-10 -4.9603608e-10 -4.8549765e-09 -514.59767 0 Loop time of 1.89283 on 1 procs for 1079 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.588161956 -514.597671052 -514.597671052 Force two-norm initial, final = 1.10324 1.21923e-11 Force max component initial, final = 1.04386 3.84618e-12 Final line search alpha, max atom move = 1 3.84618e-12 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6363 | 1.6363 | 1.6363 | 0.0 | 86.45 Neigh | 0.074436 | 0.074436 | 0.074436 | 0.0 | 3.93 Comm | 0.04636 | 0.04636 | 0.04636 | 0.0 | 2.45 Output | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.02 Modify | 0.0012896 | 0.0012896 | 0.0012896 | 0.0 | 0.07 Other | | 0.1341 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27918 ave 27918 max 27918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27918 Ave neighs/atom = 240.672 Neighbor list builds = 103 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 971430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971430 -514.78142 -514.78142 -488.47449 54.977883 -133.58371 -1386.8176 -514.78142 0 971500 -514.79034 -514.79034 -147.99218 -131.18105 -253.29814 -59.49734 -514.79034 0 971600 -514.79094 -514.79094 -0.39857464 -6.5085355 12.196411 -6.8835996 -514.79094 0 971700 -514.79095 -514.79095 1.4623823 4.7990727 -2.2355647 1.823639 -514.79095 0 971800 -514.79095 -514.79095 -0.12159143 -0.040182258 -0.1698647 -0.15472732 -514.79095 0 971900 -514.79095 -514.79095 -0.016169884 -0.01689723 -0.048132835 0.016520412 -514.79095 0 972000 -514.79095 -514.79095 -0.0019217378 -0.0046487524 -0.0022406568 0.0011241959 -514.79095 0 972100 -514.79095 -514.79095 -0.00027342563 -0.00026613348 -2.6739948e-05 -0.00052740346 -514.79095 0 972200 -514.79095 -514.79095 -8.9755382e-08 1.9076105e-07 -3.6765485e-07 -9.2372352e-08 -514.79095 0 972268 -514.79095 -514.79095 -1.9689574e-08 -3.2250389e-08 -9.6623094e-09 -1.7156025e-08 -514.79095 0 Loop time of 1.54772 on 1 procs for 838 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.781415831 -514.790948296 -514.790948296 Force two-norm initial, final = 1.15909 3.33474e-11 Force max component initial, final = 1.09787 2.55108e-11 Final line search alpha, max atom move = 1 2.55108e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3166 | 1.3166 | 1.3166 | 0.0 | 85.07 Neigh | 0.080302 | 0.080302 | 0.080302 | 0.0 | 5.19 Comm | 0.03944 | 0.03944 | 0.03944 | 0.0 | 2.55 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.0009644 | 0.0009644 | 0.0009644 | 0.0 | 0.06 Other | | 0.1102 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27922 ave 27922 max 27922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27922 Ave neighs/atom = 240.707 Neighbor list builds = 110 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 972268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972268 -514.99036 -514.99036 -443.32708 143.86904 -102.89864 -1370.9517 -514.99036 0 972300 -514.99757 -514.99757 -290.12589 -151.0564 -179.68167 -539.6396 -514.99757 0 972400 -514.99885 -514.99885 2.9460096 41.005081 33.349561 -65.516613 -514.99885 0 972500 -514.99888 -514.99888 -3.6285771 4.3413493 -11.198816 -4.0282641 -514.99888 0 972600 -514.99888 -514.99888 5.4169336 8.1253676 5.9812257 2.1442076 -514.99888 0 972700 -514.99889 -514.99889 -0.030555641 -0.472838 0.37611158 0.0050595041 -514.99889 0 972800 -514.99889 -514.99889 -0.26761627 -0.14561902 -0.43476 -0.22246979 -514.99889 0 972900 -514.99889 -514.99889 0.0020339266 -0.081559499 0.067133886 0.020527392 -514.99889 0 973000 -514.99889 -514.99889 -0.00046790816 0.0038755442 0.011896468 -0.017175736 -514.99889 0 973032 -514.99889 -514.99889 -6.0985992e-05 -0.0090013921 0.0057189771 0.0030994571 -514.99889 0 Loop time of 1.41483 on 1 procs for 764 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.990360063 -514.99888597 -514.99888597 Force two-norm initial, final = 1.14901 1.00215e-05 Force max component initial, final = 1.08458 7.11599e-06 Final line search alpha, max atom move = 1 7.11599e-06 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.176 | 1.176 | 1.176 | 0.0 | 83.12 Neigh | 0.10412 | 0.10412 | 0.10412 | 0.0 | 7.36 Comm | 0.036398 | 0.036398 | 0.036398 | 0.0 | 2.57 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.02 Modify | 0.00086761 | 0.00086761 | 0.00086761 | 0.0 | 0.06 Other | | 0.09717 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27924 ave 27924 max 27924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27924 Ave neighs/atom = 240.724 Neighbor list builds = 147 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 : 973032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973032 -515.20149 -515.20149 -382.44713 190.40605 -59.237561 -1278.5099 -515.20149 0 973100 -515.20832 -515.20832 4.7814504 8.8273539 2.4386608 3.0783364 -515.20832 0 973200 -515.20838 -515.20838 -1.365819 4.3913613 -0.30415967 -8.1846586 -515.20838 0 973300 -515.20838 -515.20838 1.3516992 1.2282557 1.2485215 1.5783203 -515.20838 0 973400 -515.20838 -515.20838 -0.00092399987 0.014119889 0.011461498 -0.028353386 -515.20838 0 973500 -515.20838 -515.20838 -0.00037919079 -0.0003948064 -0.00051643114 -0.00022633484 -515.20838 0 973600 -515.20838 -515.20838 5.2788578e-07 -8.1463961e-07 3.3472805e-06 -9.4898356e-07 -515.20838 0 973645 -515.20838 -515.20838 -3.1512401e-09 -2.4974823e-08 4.9911042e-08 -3.438994e-08 -515.20838 0 Loop time of 1.12725 on 1 procs for 613 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.201488596 -515.208382898 -515.208382898 Force two-norm initial, final = 1.07591 9.94818e-11 Force max component initial, final = 1.0109 3.94502e-11 Final line search alpha, max atom move = 1 3.94502e-11 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94991 | 0.94991 | 0.94991 | 0.0 | 84.27 Neigh | 0.068382 | 0.068382 | 0.068382 | 0.0 | 6.07 Comm | 0.028768 | 0.028768 | 0.028768 | 0.0 | 2.55 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.01 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.06 Other | | 0.07932 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27924 ave 27924 max 27924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27924 Ave neighs/atom = 240.724 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 : 973645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973645 -515.40052 -515.40052 -317.58911 181.34087 -4.3728254 -1129.7354 -515.40052 0 973700 -515.40537 -515.40537 8.9528362 -62.984556 30.013863 59.829202 -515.40537 0 973800 -515.40559 -515.40559 -1.6989834 -1.974511 -1.7260844 -1.3963548 -515.40559 0 973900 -515.40559 -515.40559 2.129228 3.2961409 0.8186736 2.2728696 -515.40559 0 974000 -515.40559 -515.40559 0.74567571 0.8906286 0.63385786 0.71254066 -515.40559 0 974100 -515.40559 -515.40559 -0.0024753288 -0.0034067945 -0.015801214 0.011782022 -515.40559 0 974200 -515.40559 -515.40559 -0.00016216132 -0.0013803999 0.00026386941 0.0006300465 -515.40559 0 974300 -515.40559 -515.40559 5.5291841e-07 -4.0071944e-06 -1.5392511e-06 7.2052006e-06 -515.40559 0 974400 -515.40559 -515.40559 1.1888064e-07 6.2006817e-08 1.6132734e-07 1.3330776e-07 -515.40559 0 974438 -515.40559 -515.40559 -1.4419737e-08 -2.4489897e-08 -1.4325546e-08 -4.4437684e-09 -515.40559 0 Loop time of 1.43803 on 1 procs for 793 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.400521991 -515.40558817 -515.40558817 Force two-norm initial, final = 0.951941 2.32544e-11 Force max component initial, final = 0.892887 1.93458e-11 Final line search alpha, max atom move = 1 1.93458e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2376 | 1.2376 | 1.2376 | 0.0 | 86.06 Neigh | 0.061091 | 0.061091 | 0.061091 | 0.0 | 4.25 Comm | 0.035676 | 0.035676 | 0.035676 | 0.0 | 2.48 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.01 Modify | 0.00096679 | 0.00096679 | 0.00096679 | 0.0 | 0.07 Other | | 0.1024 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27952 ave 27952 max 27952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27952 Ave neighs/atom = 240.966 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 : 974438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974438 -515.57438 -515.57438 -255.64015 115.48675 59.518917 -941.92612 -515.57438 0 974500 -515.57758 -515.57758 -4.054639 -8.2986535 8.0088918 -11.874155 -515.57758 0 974600 -515.57772 -515.57772 4.1055171 6.9981061 5.3708357 -0.052390575 -515.57772 0 974700 -515.57772 -515.57772 -0.17430267 -0.56949907 -0.13043494 0.17702601 -515.57772 0 974800 -515.57772 -515.57772 0.078137981 0.066660739 -0.035566945 0.20332015 -515.57772 0 974900 -515.57772 -515.57772 0.017044282 0.017784632 0.016178775 0.017169439 -515.57772 0 974904 -515.57772 -515.57772 -0.0010017857 -0.0014181505 -0.0075130304 0.0059258237 -515.57772 0 Loop time of 0.844215 on 1 procs for 466 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.57438076 -515.577720445 -515.577720445 Force two-norm initial, final = 0.791596 1.52808e-05 Force max component initial, final = 0.744219 5.93477e-06 Final line search alpha, max atom move = 1 5.93477e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70675 | 0.70675 | 0.70675 | 0.0 | 83.72 Neigh | 0.057291 | 0.057291 | 0.057291 | 0.0 | 6.79 Comm | 0.021651 | 0.021651 | 0.021651 | 0.0 | 2.56 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.07 Other | | 0.05785 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27957 ave 27957 max 27957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27957 Ave neighs/atom = 241.009 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 : 974904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974904 -515.71259 -515.71259 -198.05201 3.501048 130.17439 -727.83147 -515.71259 0 975000 -515.71449 -515.71449 0.83288063 3.3401749 -2.6262971 1.7847641 -515.71449 0 975100 -515.7145 -515.7145 -2.3388703 -0.18430002 -3.747587 -3.084724 -515.7145 0 975200 -515.7145 -515.7145 -0.32362003 -0.37567481 -0.27192076 -0.32326452 -515.7145 0 975300 -515.7145 -515.7145 0.0021637684 0.078658926 -0.070279597 -0.0018880239 -515.7145 0 975400 -515.7145 -515.7145 1.1249306e-06 1.8461315e-05 4.8615971e-06 -1.994812e-05 -515.7145 0 975421 -515.7145 -515.7145 -1.6309761e-06 -0.00026415756 0.00021492529 4.4339344e-05 -515.7145 0 Loop time of 0.917951 on 1 procs for 517 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.712589852 -515.714495114 -515.714495114 Force two-norm initial, final = 0.615169 2.88805e-07 Force max component initial, final = 0.574934 2.08618e-07 Final line search alpha, max atom move = 1 2.08618e-07 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79277 | 0.79277 | 0.79277 | 0.0 | 86.36 Neigh | 0.037125 | 0.037125 | 0.037125 | 0.0 | 4.04 Comm | 0.022518 | 0.022518 | 0.022518 | 0.0 | 2.45 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.06 Other | | 0.06484 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27960 ave 27960 max 27960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27960 Ave neighs/atom = 241.034 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 : 975421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975421 -515.80829 -515.80829 -144.37546 -135.53881 204.09854 -501.68611 -515.80829 0 975500 -515.80915 -515.80915 22.741858 46.914421 13.89666 7.4144928 -515.80915 0 975600 -515.80917 -515.80917 0.60481421 0.75173681 1.0813894 -0.01868361 -515.80917 0 975700 -515.80917 -515.80917 -0.0063358781 0.005684337 -0.0052464803 -0.019445491 -515.80917 0 975800 -515.80917 -515.80917 -0.0026068043 -0.0028537167 -0.0026253219 -0.0023413744 -515.80917 0 975900 -515.80917 -515.80917 -5.7151432e-08 -3.2405674e-07 1.1415344e-08 1.411871e-07 -515.80917 0 975926 -515.80917 -515.80917 -3.462492e-08 -2.7858472e-08 -3.7552566e-08 -3.8463721e-08 -515.80917 0 Loop time of 0.950638 on 1 procs for 505 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.808294322 -515.809170698 -515.809170698 Force two-norm initial, final = 0.460429 7.08684e-11 Force max component initial, final = 0.396235 3.03813e-11 Final line search alpha, max atom move = 1 3.03813e-11 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80953 | 0.80953 | 0.80953 | 0.0 | 85.16 Neigh | 0.049006 | 0.049006 | 0.049006 | 0.0 | 5.16 Comm | 0.023519 | 0.023519 | 0.023519 | 0.0 | 2.47 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 0.07 Other | | 0.06781 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27985 ave 27985 max 27985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27985 Ave neighs/atom = 241.25 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 : 975926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975926 -515.85883 -515.85883 -94.328826 -279.70464 274.74279 -278.02463 -515.85883 0 976000 -515.85911 -515.85911 -1.468516 -1.9757382 8.4033947 -10.833205 -515.85911 0 976100 -515.85911 -515.85911 1.1871285 -0.22583201 4.2695758 -0.48235831 -515.85911 0 976200 -515.85911 -515.85911 -0.029802932 -0.097529341 -0.06256899 0.070689535 -515.85911 0 976300 -515.85911 -515.85911 0.0067824561 0.017045676 0.020577854 -0.017276162 -515.85911 0 976319 -515.85911 -515.85911 -0.0033432347 -0.01266076 0.0019938763 0.00063717994 -515.85911 0 Loop time of 0.671626 on 1 procs for 393 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.858829627 -515.859111789 -515.859111789 Force two-norm initial, final = 0.386321 1.65262e-05 Force max component initial, final = 0.22089 9.99902e-06 Final line search alpha, max atom move = 1 9.99902e-06 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58662 | 0.58662 | 0.58662 | 0.0 | 87.34 Neigh | 0.020352 | 0.020352 | 0.020352 | 0.0 | 3.03 Comm | 0.016335 | 0.016335 | 0.016335 | 0.0 | 2.43 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.07 Other | | 0.04774 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27933 ave 27933 max 27933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27933 Ave neighs/atom = 240.802 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 : 976319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976319 -515.86568 -515.86568 -48.980698 -409.47863 332.89001 -70.353475 -515.86568 0 976400 -515.86576 -515.86576 0.82582285 -2.8516362 1.5218463 3.8072585 -515.86576 0 976500 -515.86576 -515.86576 -0.073464914 -0.58913968 0.046512626 0.32223231 -515.86576 0 976600 -515.86576 -515.86576 -0.51692869 -0.36582246 -0.42177911 -0.76318451 -515.86576 0 976700 -515.86576 -515.86576 0.00047159926 -0.0044953 -0.0054188654 0.011328963 -515.86576 0 976746 -515.86576 -515.86576 -0.00051573503 0.0013598747 0.0029310918 -0.0058381716 -515.86576 0 Loop time of 0.767475 on 1 procs for 427 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.865684809 -515.86575879 -515.86575879 Force two-norm initial, final = 0.420872 8.55247e-06 Force max component initial, final = 0.323356 4.61023e-06 Final line search alpha, max atom move = 1 4.61023e-06 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68338 | 0.68338 | 0.68338 | 0.0 | 89.04 Neigh | 0.0079861 | 0.0079861 | 0.0079861 | 0.0 | 1.04 Comm | 0.017819 | 0.017819 | 0.017819 | 0.0 | 2.32 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.07 Other | | 0.05763 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27919 ave 27919 max 27919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27919 Ave neighs/atom = 240.681 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 : 976746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976746 -515.83398 -515.83398 -6.9525402 -505.99267 373.24793 111.88711 -515.83398 0 976800 -515.83412 -515.83412 1.631663 10.599584 0.6962725 -6.4008676 -515.83412 0 976900 -515.83412 -515.83412 -0.450459 -0.58742419 -1.0015636 0.23761081 -515.83412 0 977000 -515.83412 -515.83412 -1.39231 -1.1264522 -0.87863594 -2.1718418 -515.83412 0 977100 -515.83412 -515.83412 -0.00063872896 -0.00020435368 -0.0016541604 -5.7672815e-05 -515.83412 0 977200 -515.83412 -515.83412 0.00031458447 -1.116705e-05 0.00062382876 0.0003310917 -515.83412 0 977263 -515.83412 -515.83412 -6.9303375e-05 -6.9794016e-05 -6.5779946e-05 -7.2336165e-05 -515.83412 0 Loop time of 0.835419 on 1 procs for 517 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.833975509 -515.834122642 -515.834122642 Force two-norm initial, final = 0.505973 9.50763e-08 Force max component initial, final = 0.39956 5.7118e-08 Final line search alpha, max atom move = 1 5.7118e-08 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74326 | 0.74326 | 0.74326 | 0.0 | 88.97 Neigh | 0.012593 | 0.012593 | 0.012593 | 0.0 | 1.51 Comm | 0.019694 | 0.019694 | 0.019694 | 0.0 | 2.36 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.07 Other | | 0.05922 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27875 ave 27875 max 27875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27875 Ave neighs/atom = 240.302 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 : 977263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977263 -515.7716 -515.7716 33.422316 -555.38961 392.81866 262.8379 -515.7716 0 977300 -515.77197 -515.77197 2.0413571 2.4048617 -1.0164404 4.7356499 -515.77197 0 977400 -515.77198 -515.77198 -0.98175583 -0.88926133 -1.3337123 -0.72229391 -515.77198 0 977500 -515.77198 -515.77198 -0.16341847 -0.45330433 -0.17592976 0.13897866 -515.77198 0 977600 -515.77198 -515.77198 0.65807464 0.54376384 0.80903959 0.62142048 -515.77198 0 977700 -515.77198 -515.77198 0.030362497 0.034053579 0.015447249 0.041586662 -515.77198 0 977800 -515.77198 -515.77198 1.6476711e-05 2.803426e-05 5.3385221e-06 1.6057351e-05 -515.77198 0 977900 -515.77198 -515.77198 2.7200264e-07 -1.2329734e-06 2.6780753e-06 -6.29094e-07 -515.77198 0 978000 -515.77198 -515.77198 -3.6229161e-07 -2.1751123e-07 -3.1711489e-07 -5.522487e-07 -515.77198 0 978021 -515.77198 -515.77198 2.7128826e-08 2.3005231e-08 1.8424243e-08 3.9957003e-08 -515.77198 0 Loop time of 1.30242 on 1 procs for 758 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.771599057 -515.771976286 -515.771976286 Force two-norm initial, final = 0.581574 5.40661e-11 Force max component initial, final = 0.438567 3.155e-11 Final line search alpha, max atom move = 1 3.155e-11 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1604 | 1.1604 | 1.1604 | 0.0 | 89.10 Neigh | 0.014349 | 0.014349 | 0.014349 | 0.0 | 1.10 Comm | 0.03055 | 0.03055 | 0.03055 | 0.0 | 2.35 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00088072 | 0.00088072 | 0.00088072 | 0.0 | 0.07 Other | | 0.096 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27863 ave 27863 max 27863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27863 Ave neighs/atom = 240.198 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 : 978021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978021 -515.68822 -515.68822 73.687473 -550.46904 390.64527 380.88619 -515.68822 0 978100 -515.68886 -515.68886 6.7903196 6.314676 11.134632 2.9216508 -515.68886 0 978200 -515.68887 -515.68887 -0.33943951 -0.30896174 -0.27536715 -0.43398965 -515.68887 0 978300 -515.68887 -515.68887 0.0021428571 0.001025467 -0.00030197529 0.0057050794 -515.68887 0 978400 -515.68887 -515.68887 1.390408e-05 6.0882573e-05 -5.0588763e-05 3.1418431e-05 -515.68887 0 978419 -515.68887 -515.68887 -0.00019064455 -0.00038609695 -0.00037433554 0.00018849884 -515.68887 0 Loop time of 0.716535 on 1 procs for 398 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.68821663 -515.688866243 -515.688866243 Force two-norm initial, final = 0.622101 7.33272e-07 Force max component initial, final = 0.434694 3.04992e-07 Final line search alpha, max atom move = 1 3.04992e-07 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62578 | 0.62578 | 0.62578 | 0.0 | 87.33 Neigh | 0.020713 | 0.020713 | 0.020713 | 0.0 | 2.89 Comm | 0.017232 | 0.017232 | 0.017232 | 0.0 | 2.40 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.07 Other | | 0.05224 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27883 ave 27883 max 27883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27883 Ave neighs/atom = 240.371 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 : 978419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978419 -515.59421 -515.59421 115.42566 -490.53132 367.82739 468.98093 -515.59421 0 978500 -515.59509 -515.59509 -10.368173 -6.4295057 -17.749667 -6.9253453 -515.59509 0 978600 -515.59509 -515.59509 -1.0338646 -1.0676988 -1.0162274 -1.0176677 -515.59509 0 978700 -515.59509 -515.59509 0.049690622 -0.2257004 0.27830449 0.096467779 -515.59509 0 978800 -515.59509 -515.59509 0.00075496409 0.00063237157 0.00065312707 0.00097939363 -515.59509 0 978900 -515.59509 -515.59509 5.5709612e-06 5.5872425e-06 5.7372773e-06 5.3883637e-06 -515.59509 0 979000 -515.59509 -515.59509 -1.1596544e-09 8.0365258e-10 2.3399127e-09 -6.6225285e-09 -515.59509 0 979011 -515.59509 -515.59509 3.0491891e-09 -5.0923812e-09 3.5146221e-09 1.0725326e-08 -515.59509 0 Loop time of 1.02651 on 1 procs for 592 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.594213485 -515.59509365 -515.59509365 Force two-norm initial, final = 0.623361 1.05919e-11 Force max component initial, final = 0.387386 8.46939e-12 Final line search alpha, max atom move = 1 8.46939e-12 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90069 | 0.90069 | 0.90069 | 0.0 | 87.74 Neigh | 0.026256 | 0.026256 | 0.026256 | 0.0 | 2.56 Comm | 0.024608 | 0.024608 | 0.024608 | 0.0 | 2.40 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.07 Other | | 0.07412 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27903 ave 27903 max 27903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27903 Ave neighs/atom = 240.543 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 : 979011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979011 -515.49972 -515.49972 155.86134 -385.11634 327.01744 525.68294 -515.49972 0 979100 -515.50072 -515.50072 -3.9193677 -9.0460488 -20.530098 17.818043 -515.50072 0 979200 -515.50073 -515.50073 0.30932606 0.31687743 0.28303065 0.32807009 -515.50073 0 979300 -515.50073 -515.50073 0.0031804354 0.0086617737 0.030658825 -0.029779292 -515.50073 0 979317 -515.50073 -515.50073 -0.0088604734 -0.00404755 -0.010457448 -0.012076422 -515.50073 0 Loop time of 0.552318 on 1 procs for 306 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.499720529 -515.500728485 -515.500728485 Force two-norm initial, final = 0.591905 1.33196e-05 Force max component initial, final = 0.415184 9.53731e-06 Final line search alpha, max atom move = 1 9.53731e-06 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46727 | 0.46727 | 0.46727 | 0.0 | 84.60 Neigh | 0.031968 | 0.031968 | 0.031968 | 0.0 | 5.79 Comm | 0.013923 | 0.013923 | 0.013923 | 0.0 | 2.52 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.01 Modify | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.06 Other | | 0.03872 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27943 ave 27943 max 27943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27943 Ave neighs/atom = 240.888 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 : 979317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979317 -515.41363 -515.41363 185.71426 -256.69712 271.82733 542.01257 -515.41363 0 979400 -515.41461 -515.41461 3.4902006 4.1197457 2.673505 3.677351 -515.41461 0 979500 -515.41462 -515.41462 0.51394218 0.71373871 0.58132841 0.24675941 -515.41462 0 979600 -515.41462 -515.41462 0.11235327 -0.20283795 0.12242578 0.41747197 -515.41462 0 979700 -515.41462 -515.41462 -0.11281887 0.11354644 -0.25700637 -0.19499669 -515.41462 0 979753 -515.41462 -515.41462 -0.1028629 -0.076556054 -0.14722832 -0.084804315 -515.41462 0 Loop time of 0.771673 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 = -515.413634345 -515.41462026 -515.41462026 Force two-norm initial, final = 0.5364 0.000147557 Force max component initial, final = 0.428136 0.000116306 Final line search alpha, max atom move = 1 0.000116306 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66715 | 0.66715 | 0.66715 | 0.0 | 86.45 Neigh | 0.030022 | 0.030022 | 0.030022 | 0.0 | 3.89 Comm | 0.018928 | 0.018928 | 0.018928 | 0.0 | 2.45 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00048995 | 0.00048995 | 0.00048995 | 0.0 | 0.06 Other | | 0.05499 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27971 ave 27971 max 27971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27971 Ave neighs/atom = 241.129 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 : 979753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979753 -515.34291 -515.34291 191.39442 -142.57486 205.93475 510.82336 -515.34291 0 979800 -515.34367 -515.34367 -21.163603 -65.461701 -9.8115546 11.782446 -515.34367 0 979900 -515.34371 -515.34371 -0.4138128 -0.67479899 -0.29926649 -0.26737293 -515.34371 0 980000 -515.34371 -515.34371 -0.12198485 -0.19053031 -0.10428533 -0.071138898 -515.34371 0 980100 -515.34371 -515.34371 -0.00010342296 -0.0013359396 -0.0021721247 0.0031977954 -515.34371 0 980200 -515.34371 -515.34371 -1.0337273e-07 -9.8530799e-08 -1.282404e-07 -8.3347004e-08 -515.34371 0 980271 -515.34371 -515.34371 -1.9916708e-08 -1.5470949e-08 -3.2471865e-08 -1.1807312e-08 -515.34371 0 Loop time of 0.940126 on 1 procs for 518 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.342906803 -515.343708303 -515.343708303 Force two-norm initial, final = 0.463421 3.13185e-11 Force max component initial, final = 0.403561 2.56568e-11 Final line search alpha, max atom move = 1 2.56568e-11 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81364 | 0.81364 | 0.81364 | 0.0 | 86.55 Neigh | 0.03466 | 0.03466 | 0.03466 | 0.0 | 3.69 Comm | 0.023201 | 0.023201 | 0.023201 | 0.0 | 2.47 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00063539 | 0.00063539 | 0.00063539 | 0.0 | 0.07 Other | | 0.06788 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27939 ave 27939 max 27939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27939 Ave neighs/atom = 240.853 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 : 980271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980271 -515.29232 -515.29232 170.38358 -59.61655 134.10399 436.6633 -515.29232 0 980300 -515.29276 -515.29276 -18.655222 -7.6116906 -75.027806 26.673829 -515.29276 0 980400 -515.29283 -515.29283 7.9411744 14.289579 4.0123755 5.5215683 -515.29283 0 980500 -515.29283 -515.29283 1.9098614 3.3090717 0.96596267 1.45455 -515.29283 0 980600 -515.29283 -515.29283 0.0097798243 -0.59713737 0.28891681 0.33756003 -515.29283 0 980700 -515.29283 -515.29283 -0.14567578 -0.14041644 -0.0908327 -0.2057782 -515.29283 0 980733 -515.29283 -515.29283 0.025214222 0.022478441 0.013311307 0.039852919 -515.29283 0 Loop time of 0.83294 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 = -515.292318898 -515.292833004 -515.292833004 Force two-norm initial, final = 0.37356 3.77174e-05 Force max component initial, final = 0.345027 3.14888e-05 Final line search alpha, max atom move = 1 3.14888e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70831 | 0.70831 | 0.70831 | 0.0 | 85.04 Neigh | 0.043685 | 0.043685 | 0.043685 | 0.0 | 5.24 Comm | 0.020829 | 0.020829 | 0.020829 | 0.0 | 2.50 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.07 Other | | 0.05943 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27945 ave 27945 max 27945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27945 Ave neighs/atom = 240.905 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 : 980733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980733 -515.26452 -515.26452 124.04188 -13.086466 58.833894 326.37822 -515.26452 0 980800 -515.26474 -515.26474 -3.8501133 -9.2798101 -4.7220609 2.4515311 -515.26474 0 980900 -515.26474 -515.26474 1.8715314 4.1458779 0.61687718 0.85183909 -515.26474 0 981000 -515.26474 -515.26474 0.079448833 0.55818713 -0.14212969 -0.17771095 -515.26474 0 981100 -515.26474 -515.26474 0.00021488333 -0.0016124971 -0.0012399067 0.0034970537 -515.26474 0 981133 -515.26474 -515.26474 0.0082674846 0.013897147 0.0023360236 0.0085692835 -515.26474 0 Loop time of 0.706563 on 1 procs for 400 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.264516226 -515.264744286 -515.264744286 Force two-norm initial, final = 0.266702 1.37449e-05 Force max component initial, final = 0.257922 1.09834e-05 Final line search alpha, max atom move = 1 1.09834e-05 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61669 | 0.61669 | 0.61669 | 0.0 | 87.28 Neigh | 0.020627 | 0.020627 | 0.020627 | 0.0 | 2.92 Comm | 0.01703 | 0.01703 | 0.01703 | 0.0 | 2.41 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.07 Other | | 0.05164 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27929 ave 27929 max 27929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27929 Ave neighs/atom = 240.767 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 : 981133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981133 -515.26042 -515.26042 58.577634 4.2520144 -17.301646 188.78253 -515.26042 0 981200 -515.26047 -515.26047 0.51979314 -1.1621047 7.8721876 -5.1507035 -515.26047 0 981300 -515.26047 -515.26047 0.66062056 0.7332853 0.70081878 0.54775761 -515.26047 0 981400 -515.26047 -515.26047 -0.080281532 0.06688024 -0.14515938 -0.16256546 -515.26047 0 981500 -515.26047 -515.26047 0.010073981 -0.036995626 -0.04061069 0.10782826 -515.26047 0 981600 -515.26047 -515.26047 -0.0021027959 -0.0023409035 -0.0025864736 -0.0013810107 -515.26047 0 981700 -515.26047 -515.26047 -1.2712485e-06 -2.5233379e-06 4.4990295e-07 -1.7403106e-06 -515.26047 0 981771 -515.26047 -515.26047 1.0317048e-06 1.5976891e-06 1.1329071e-06 3.6451818e-07 -515.26047 0 Loop time of 1.11491 on 1 procs for 638 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.260417298 -515.260471066 -515.260471066 Force two-norm initial, final = 0.151202 1.62315e-09 Force max component initial, final = 0.149202 1.26277e-09 Final line search alpha, max atom move = 1 1.26277e-09 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99283 | 0.99283 | 0.99283 | 0.0 | 89.05 Neigh | 0.011508 | 0.011508 | 0.011508 | 0.0 | 1.03 Comm | 0.026266 | 0.026266 | 0.026266 | 0.0 | 2.36 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.07 Other | | 0.08339 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27927 ave 27927 max 27927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27927 Ave neighs/atom = 240.75 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 : 981771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981771 -515.27958 -515.27958 -8.4240342 24.197491 -90.359217 40.889624 -515.27958 0 981800 -515.27964 -515.27964 7.4972948 9.5566891 8.2832757 4.6519195 -515.27964 0 981900 -515.27964 -515.27964 0.3553961 -0.59701972 -0.55026566 2.2134737 -515.27964 0 982000 -515.27964 -515.27964 0.93346665 1.4018579 0.65678471 0.74175735 -515.27964 0 982100 -515.27964 -515.27964 0.1526642 -0.086778924 0.70753076 -0.16275924 -515.27964 0 982179 -515.27964 -515.27964 -0.0054858018 -0.0051595869 -0.0054418252 -0.0058559934 -515.27964 0 Loop time of 0.695107 on 1 procs for 408 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.279579463 -515.279639266 -515.279639266 Force two-norm initial, final = 0.0919475 1.077e-05 Force max component initial, final = 0.0714174 4.62829e-06 Final line search alpha, max atom move = 1 4.62829e-06 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61877 | 0.61877 | 0.61877 | 0.0 | 89.02 Neigh | 0.0082304 | 0.0082304 | 0.0082304 | 0.0 | 1.18 Comm | 0.016351 | 0.016351 | 0.016351 | 0.0 | 2.35 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.07 Other | | 0.05118 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 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 : 982179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982179 -515.32034 -515.32034 -61.694442 70.840764 -158.15414 -97.769952 -515.32034 0 982200 -515.32055 -515.32055 -9.1292759 25.892935 12.452095 -65.732858 -515.32055 0 982300 -515.32056 -515.32056 -0.77137146 3.4908078 -3.9315375 -1.8733847 -515.32056 0 982400 -515.32056 -515.32056 1.7617106 2.944927 0.11804557 2.2221592 -515.32056 0 982500 -515.32056 -515.32056 -0.24576299 0.92173289 -1.3751915 -0.28383031 -515.32056 0 982600 -515.32056 -515.32056 0.00057370089 -0.0031960383 0.0031435521 0.0017735889 -515.32056 0 982700 -515.32056 -515.32056 -9.8999461e-06 -0.00017540964 -7.3051053e-05 0.00021876085 -515.32056 0 982800 -515.32056 -515.32056 6.8988615e-07 -2.9070348e-07 1.7026949e-06 6.5766702e-07 -515.32056 0 982897 -515.32056 -515.32056 -2.5596122e-08 -3.1456693e-08 1.8555021e-09 -4.7187177e-08 -515.32056 0 Loop time of 1.21501 on 1 procs for 718 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.320338991 -515.320564377 -515.320564377 Force two-norm initial, final = 0.17554 4.7589e-11 Force max component initial, final = 0.124999 3.72941e-11 Final line search alpha, max atom move = 1 3.72941e-11 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0913 | 1.0913 | 1.0913 | 0.0 | 89.82 Neigh | 0.0041618 | 0.0041618 | 0.0041618 | 0.0 | 0.34 Comm | 0.02832 | 0.02832 | 0.02832 | 0.0 | 2.33 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00082541 | 0.00082541 | 0.00082541 | 0.0 | 0.07 Other | | 0.09025 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27943 ave 27943 max 27943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27943 Ave neighs/atom = 240.888 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 : 982897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982897 -515.37957 -515.37957 -96.527634 146.79927 -220.82469 -215.55748 -515.37957 0 982900 -515.37966 -515.37966 83.801375 -212.61897 493.6484 -29.625311 -515.37966 0 983000 -515.38003 -515.38003 5.8723905 10.986409 6.4898721 0.14089085 -515.38003 0 983100 -515.38003 -515.38003 -3.2460068 -3.8221551 -0.42161739 -5.4942478 -515.38003 0 983200 -515.38003 -515.38003 -1.5211338 -1.2304787 -0.96321033 -2.3697125 -515.38003 0 983300 -515.38003 -515.38003 -0.29903319 0.68470914 -0.53248338 -1.0493253 -515.38003 0 983400 -515.38003 -515.38003 0.052005236 0.11556043 0.0026575149 0.037797759 -515.38003 0 983500 -515.38003 -515.38003 -0.017340882 -0.0083866041 -0.029745987 -0.013890055 -515.38003 0 983600 -515.38003 -515.38003 0.00063491066 0.00042621147 0.00033852635 0.0011399942 -515.38003 0 983700 -515.38003 -515.38003 3.8675827e-06 3.8372118e-06 4.5246978e-06 3.2408385e-06 -515.38003 0 983707 -515.38003 -515.38003 1.9999097e-06 3.0122905e-06 8.4191713e-07 2.1455216e-06 -515.38003 0 Loop time of 1.35998 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 = -515.379567751 -515.380032366 -515.380032366 Force two-norm initial, final = 0.28972 3.04812e-09 Force max component initial, final = 0.17452 2.38027e-09 Final line search alpha, max atom move = 1 2.38027e-09 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2001 | 1.2001 | 1.2001 | 0.0 | 88.24 Neigh | 0.028177 | 0.028177 | 0.028177 | 0.0 | 2.07 Comm | 0.032386 | 0.032386 | 0.032386 | 0.0 | 2.38 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.02 Modify | 0.00090671 | 0.00090671 | 0.00090671 | 0.0 | 0.07 Other | | 0.09824 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27977 ave 27977 max 27977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27977 Ave neighs/atom = 241.181 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 : 983707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983707 -515.45249 -515.45249 -110.20382 249.79537 -276.82222 -303.58462 -515.45249 0 983800 -515.45315 -515.45315 7.1807362 5.3367671 4.2816196 11.923822 -515.45315 0 983900 -515.45316 -515.45316 -0.31347249 -0.73493058 -0.39955239 0.19406549 -515.45316 0 984000 -515.45316 -515.45316 -0.29245644 -0.16881041 -0.61459436 -0.09396456 -515.45316 0 984100 -515.45316 -515.45316 0.0058405829 0.024079145 0.014587107 -0.021144503 -515.45316 0 984200 -515.45316 -515.45316 -0.00070047043 0.0092958806 -0.0059602549 -0.005437037 -515.45316 0 984300 -515.45316 -515.45316 -0.00012955398 -0.00010165728 -0.00015805437 -0.00012895029 -515.45316 0 984338 -515.45316 -515.45316 4.7026312e-06 7.3265915e-06 1.1675607e-05 -4.8943044e-06 -515.45316 0 Loop time of 1.12268 on 1 procs for 631 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.452487316 -515.453160493 -515.453160493 Force two-norm initial, final = 0.398777 1.16798e-08 Force max component initial, final = 0.239903 9.22632e-09 Final line search alpha, max atom move = 1 9.22632e-09 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9784 | 0.9784 | 0.9784 | 0.0 | 87.15 Neigh | 0.032945 | 0.032945 | 0.032945 | 0.0 | 2.93 Comm | 0.027301 | 0.027301 | 0.027301 | 0.0 | 2.43 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.07 Other | | 0.08311 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27985 ave 27985 max 27985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27985 Ave neighs/atom = 241.25 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 : 984338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984338 -515.53251 -515.53251 -108.03731 353.99179 -323.53585 -354.56787 -515.53251 0 984400 -515.53325 -515.53325 18.986791 30.888666 4.1776104 21.894098 -515.53325 0 984500 -515.53328 -515.53328 3.3428359 4.6783333 1.8925132 3.4576612 -515.53328 0 984600 -515.53328 -515.53328 -0.14107512 -0.2079559 -0.058723564 -0.15654589 -515.53328 0 984700 -515.53328 -515.53328 -0.018968282 -0.10839898 0.044951825 0.0065423093 -515.53328 0 984800 -515.53328 -515.53328 -0.0021458802 -0.0016039365 -0.014685783 0.0098520794 -515.53328 0 984847 -515.53328 -515.53328 0.016598367 0.014917544 0.0098827113 0.024994844 -515.53328 0 Loop time of 0.89836 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 = -515.532506279 -515.533277881 -515.533277881 Force two-norm initial, final = 0.487599 2.70686e-05 Force max component initial, final = 0.28016 1.97504e-05 Final line search alpha, max atom move = 1 1.97504e-05 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77411 | 0.77411 | 0.77411 | 0.0 | 86.17 Neigh | 0.036242 | 0.036242 | 0.036242 | 0.0 | 4.03 Comm | 0.022369 | 0.022369 | 0.022369 | 0.0 | 2.49 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.07 Other | | 0.0649 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28001 ave 28001 max 28001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28001 Ave neighs/atom = 241.388 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 : 984847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984847 -515.61127 -515.61127 -91.993308 441.39883 -357.19544 -360.18331 -515.61127 0 984900 -515.61197 -515.61197 -13.944195 -24.058684 -1.798233 -15.975669 -515.61197 0 985000 -515.61199 -515.61199 3.4963037 7.2861849 2.0981019 1.1046243 -515.61199 0 985100 -515.61199 -515.61199 0.60471413 2.3961664 -0.34408356 -0.23794048 -515.61199 0 985200 -515.61199 -515.61199 0.060370098 -0.52638492 0.61369548 0.093799728 -515.61199 0 985300 -515.61199 -515.61199 0.019568839 0.013708576 0.10030824 -0.055310295 -515.61199 0 985400 -515.61199 -515.61199 -0.0022666724 -0.0018915217 -0.002330276 -0.0025782196 -515.61199 0 985500 -515.61199 -515.61199 -9.5513362e-05 -4.2705551e-05 -0.0001857022 -5.8132335e-05 -515.61199 0 985600 -515.61199 -515.61199 2.1122674e-10 2.8300727e-08 -1.6621704e-08 -1.1045343e-08 -515.61199 0 985613 -515.61199 -515.61199 -3.4959135e-08 2.560515e-07 1.1040251e-08 -3.7196916e-07 -515.61199 0 Loop time of 1.31189 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 = -515.611270258 -515.61198705 -515.61198705 Force two-norm initial, final = 0.543849 5.4835e-10 Force max component initial, final = 0.34873 2.93895e-10 Final line search alpha, max atom move = 1 2.93895e-10 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.148 | 1.148 | 1.148 | 0.0 | 87.51 Neigh | 0.035728 | 0.035728 | 0.035728 | 0.0 | 2.72 Comm | 0.031862 | 0.031862 | 0.031862 | 0.0 | 2.43 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.02 Modify | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.07 Other | | 0.09525 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27997 ave 27997 max 27997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27997 Ave neighs/atom = 241.353 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 : 985613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985613 -515.6792 -515.6792 -64.442162 497.54048 -374.17175 -316.69522 -515.6792 0 985700 -515.67973 -515.67973 -0.6470504 -0.037306591 -1.6140223 -0.28982235 -515.67973 0 985800 -515.67973 -515.67973 -0.24585915 -2.0739063 1.1056234 0.23070552 -515.67973 0 985900 -515.67973 -515.67973 -0.0012324066 -0.0013816927 -0.0010559477 -0.0012595795 -515.67973 0 986000 -515.67973 -515.67973 -6.2457096e-06 -4.1369709e-05 8.896651e-05 -6.633393e-05 -515.67973 0 986100 -515.67973 -515.67973 -2.5998442e-08 -7.9105085e-08 -2.5803191e-08 2.6912951e-08 -515.67973 0 986130 -515.67973 -515.67973 -4.2606485e-09 -5.3917575e-09 -1.1657831e-08 4.2676429e-09 -515.67973 0 Loop time of 0.877798 on 1 procs for 517 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.679201066 -515.67972735 -515.67972735 Force two-norm initial, final = 0.559791 1.23288e-11 Force max component initial, final = 0.393047 9.21048e-12 Final line search alpha, max atom move = 1 9.21048e-12 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76374 | 0.76374 | 0.76374 | 0.0 | 87.01 Neigh | 0.028736 | 0.028736 | 0.028736 | 0.0 | 3.27 Comm | 0.021369 | 0.021369 | 0.021369 | 0.0 | 2.43 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.07 Other | | 0.06323 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28009 ave 28009 max 28009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28009 Ave neighs/atom = 241.457 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 : 986130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986130 -515.72639 -515.72639 -29.230528 510.0486 -371.79878 -225.9414 -515.72639 0 986200 -515.72667 -515.72667 2.7087478 4.0716126 -0.81490437 4.8695351 -515.72667 0 986300 -515.72667 -515.72667 -0.30195021 1.6468058 -1.9055108 -0.64714562 -515.72667 0 986400 -515.72667 -515.72667 0.014136543 -0.11431849 0.022727093 0.13400103 -515.72667 0 986500 -515.72667 -515.72667 -0.23977284 -0.25389411 -0.28753791 -0.17788648 -515.72667 0 986584 -515.72667 -515.72667 -0.00032701952 0.0054472944 -0.0038024765 -0.0026258765 -515.72667 0 Loop time of 0.813674 on 1 procs for 454 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.726394675 -515.726673906 -515.726673906 Force two-norm initial, final = 0.533015 5.71136e-06 Force max component initial, final = 0.402899 4.30167e-06 Final line search alpha, max atom move = 1 4.30167e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70486 | 0.70486 | 0.70486 | 0.0 | 86.63 Neigh | 0.028708 | 0.028708 | 0.028708 | 0.0 | 3.53 Comm | 0.019922 | 0.019922 | 0.019922 | 0.0 | 2.45 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.07 Other | | 0.0595 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27988 ave 27988 max 27988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27988 Ave neighs/atom = 241.276 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 : 986584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986584 -515.74374 -515.74374 9.5110537 472.3183 -349.08816 -94.696976 -515.74374 0 986600 -515.74383 -515.74383 -1.2759178 1.3340764 -2.4634269 -2.6984028 -515.74383 0 986700 -515.74383 -515.74383 -1.4566566 -2.4237769 -1.6320069 -0.31418607 -515.74383 0 986800 -515.74384 -515.74384 0.29448361 -0.12966765 0.83086773 0.18225074 -515.74384 0 986900 -515.74384 -515.74384 0.09225397 0.32163796 0.1786379 -0.22351395 -515.74384 0 987000 -515.74384 -515.74384 1.0295849e-05 -0.00053452296 -0.00032784902 0.00089325952 -515.74384 0 987100 -515.74384 -515.74384 1.4326073e-05 1.8828314e-05 7.0880856e-06 1.7061821e-05 -515.74384 0 987181 -515.74384 -515.74384 2.8509945e-07 3.5467352e-07 2.8421033e-07 2.1641451e-07 -515.74384 0 Loop time of 0.965717 on 1 procs for 597 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.743739059 -515.74383514 -515.74383514 Force two-norm initial, final = 0.470338 3.9986e-10 Force max component initial, final = 0.37308 2.80088e-10 Final line search alpha, max atom move = 1 2.80088e-10 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86659 | 0.86659 | 0.86659 | 0.0 | 89.74 Neigh | 0.0050893 | 0.0050893 | 0.0050893 | 0.0 | 0.53 Comm | 0.0224 | 0.0224 | 0.0224 | 0.0 | 2.32 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.01 Modify | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.07 Other | | 0.07084 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27974 ave 27974 max 27974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27974 Ave neighs/atom = 241.155 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 : 987181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987181 -515.72407 -515.72407 48.650824 386.00972 -307.0345 66.977257 -515.72407 0 987200 -515.72418 -515.72418 -0.24234247 -0.73126531 -1.5577873 1.5620252 -515.72418 0 987300 -515.72418 -515.72418 -0.24752111 0.076236311 -0.055773431 -0.7630262 -515.72418 0 987400 -515.72418 -515.72418 -0.040416813 -0.29282444 -0.039087452 0.21066145 -515.72418 0 987500 -515.72418 -515.72418 0.0088131482 -0.013609857 0.010775735 0.029273566 -515.72418 0 987600 -515.72418 -515.72418 0.000108061 0.00010584446 9.6556095e-05 0.00012178244 -515.72418 0 987671 -515.72418 -515.72418 -3.4469052e-07 -4.6651225e-07 -3.1643364e-07 -2.5112566e-07 -515.72418 0 Loop time of 0.819279 on 1 procs for 490 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.724073713 -515.724180315 -515.724180315 Force two-norm initial, final = 0.395373 4.8933e-10 Force max component initial, final = 0.304905 3.68442e-10 Final line search alpha, max atom move = 1 3.68442e-10 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73347 | 0.73347 | 0.73347 | 0.0 | 89.53 Neigh | 0.0048091 | 0.0048091 | 0.0048091 | 0.0 | 0.59 Comm | 0.019191 | 0.019191 | 0.019191 | 0.0 | 2.34 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.07 Other | | 0.06113 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27986 ave 27986 max 27986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27986 Ave neighs/atom = 241.259 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 987671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987671 -515.6632 -515.6632 86.751989 261.49996 -248.79644 247.55244 -515.6632 0 987700 -515.66359 -515.66359 -8.6030769 -15.151774 -18.554705 7.897248 -515.66359 0 987800 -515.66362 -515.66362 -0.40796462 0.71524951 -1.6391543 -0.29998903 -515.66362 0 987900 -515.66362 -515.66362 1.0070558 1.7903875 0.96442642 0.26635361 -515.66362 0 988000 -515.66362 -515.66362 -0.281643 0.037758248 -0.07491946 -0.80776778 -515.66362 0 988100 -515.66362 -515.66362 0.010126957 0.010979285 0.033199508 -0.013797922 -515.66362 0 988151 -515.66362 -515.66362 -0.0007621303 -0.00052277096 -0.00078771733 -0.0009759026 -515.66362 0 Loop time of 0.827751 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 = -515.663198644 -515.663616469 -515.663616469 Force two-norm initial, final = 0.359317 1.0758e-06 Force max component initial, final = 0.206563 7.70861e-07 Final line search alpha, max atom move = 1 7.70861e-07 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72007 | 0.72007 | 0.72007 | 0.0 | 86.99 Neigh | 0.026324 | 0.026324 | 0.026324 | 0.0 | 3.18 Comm | 0.020276 | 0.020276 | 0.020276 | 0.0 | 2.45 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00055933 | 0.00055933 | 0.00055933 | 0.0 | 0.07 Other | | 0.0604 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27987 ave 27987 max 27987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27987 Ave neighs/atom = 241.267 Neighbor list builds = 41 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 : 988151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988151 -515.56059 -515.56059 122.77698 114.62344 -181.56142 435.26892 -515.56059 0 988200 -515.56165 -515.56165 -12.769967 0.76002575 -5.3807463 -33.68918 -515.56165 0 988300 -515.56168 -515.56168 0.9737845 0.96784402 1.0024294 0.95108008 -515.56168 0 988400 -515.56168 -515.56168 0.51678373 0.37684318 0.4600232 0.71348482 -515.56168 0 988500 -515.56168 -515.56168 -0.0068824561 -0.0083036684 -0.0068449881 -0.0054987119 -515.56168 0 988600 -515.56168 -515.56168 4.7979242e-06 6.1139603e-06 3.5160531e-06 4.7637593e-06 -515.56168 0 988675 -515.56168 -515.56168 -2.317791e-08 -6.6280162e-09 -2.1903284e-08 -4.1002428e-08 -515.56168 0 Loop time of 0.930586 on 1 procs for 524 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.560592098 -515.561678846 -515.561678846 Force two-norm initial, final = 0.414056 3.87567e-11 Force max component initial, final = 0.343851 3.23888e-11 Final line search alpha, max atom move = 1 3.23888e-11 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79863 | 0.79863 | 0.79863 | 0.0 | 85.82 Neigh | 0.039901 | 0.039901 | 0.039901 | 0.0 | 4.29 Comm | 0.023181 | 0.023181 | 0.023181 | 0.0 | 2.49 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.06 Other | | 0.06814 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27960 ave 27960 max 27960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27960 Ave neighs/atom = 241.034 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 : 988675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988675 -515.41975 -515.41975 158.33171 -32.933202 -113.28202 621.21036 -515.41975 0 988700 -515.42171 -515.42171 -40.42037 -64.576147 -64.562446 7.8774835 -515.42171 0 988800 -515.42186 -515.42186 -4.4539207 -21.977741 8.9050621 -0.28908292 -515.42186 0 988900 -515.42186 -515.42186 -1.0844843 1.2865489 -4.1577581 -0.38224374 -515.42186 0 989000 -515.42186 -515.42186 -0.36985215 -0.49890041 0.79498184 -1.4056379 -515.42186 0 989047 -515.42186 -515.42186 -0.25356818 -0.1473057 -0.33997465 -0.2734242 -515.42186 0 Loop time of 0.66603 on 1 procs for 372 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.419748244 -515.421859633 -515.421859633 Force two-norm initial, final = 0.54287 0.000377413 Force max component initial, final = 0.490799 0.000268651 Final line search alpha, max atom move = 1 0.000268651 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56319 | 0.56319 | 0.56319 | 0.0 | 84.56 Neigh | 0.037857 | 0.037857 | 0.037857 | 0.0 | 5.68 Comm | 0.016975 | 0.016975 | 0.016975 | 0.0 | 2.55 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.07 Other | | 0.04748 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27948 ave 27948 max 27948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27948 Ave neighs/atom = 240.931 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 : 989047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989047 -515.24802 -515.24802 198.6863 -154.76029 -48.185262 799.00444 -515.24802 0 989100 -515.25137 -515.25137 7.0808211 12.37286 7.3080551 1.561548 -515.25137 0 989200 -515.25145 -515.25145 -0.81938927 -0.85057108 -0.29757847 -1.3100183 -515.25145 0 989300 -515.25145 -515.25145 -0.70704351 -0.63962249 -0.43755792 -1.0439501 -515.25145 0 989400 -515.25145 -515.25145 0.00057675045 0.0057987563 0.065271142 -0.069339647 -515.25145 0 989444 -515.25145 -515.25145 1.4943383e-05 -0.0037868314 0.0040411744 -0.00020951288 -515.25145 0 Loop time of 0.70275 on 1 procs for 397 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.248017357 -515.251453703 -515.251453703 Force two-norm initial, final = 0.695773 5.42057e-06 Force max component initial, final = 0.631378 3.19398e-06 Final line search alpha, max atom move = 1 3.19398e-06 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59317 | 0.59317 | 0.59317 | 0.0 | 84.41 Neigh | 0.040538 | 0.040538 | 0.040538 | 0.0 | 5.77 Comm | 0.018194 | 0.018194 | 0.018194 | 0.0 | 2.59 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.07 Other | | 0.05024 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27928 ave 27928 max 27928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27928 Ave neighs/atom = 240.759 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 : 989444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989444 -515.05593 -515.05593 245.9441 -230.33679 10.330174 957.83891 -515.05593 0 989500 -515.06073 -515.06073 58.996247 -22.502507 118.21174 81.27951 -515.06073 0 989600 -515.06086 -515.06086 4.4541712 6.5077861 -5.5173639 12.372091 -515.06086 0 989700 -515.06086 -515.06086 3.6673897 3.6068865 3.5705938 3.8246889 -515.06086 0 989800 -515.06086 -515.06086 -0.35762828 -1.6791435 3.0525221 -2.4462634 -515.06086 0 989900 -515.06086 -515.06086 -0.069303964 0.1587085 -0.078026979 -0.28859342 -515.06086 0 990000 -515.06086 -515.06086 0.2350166 0.09036052 0.38529926 0.22939001 -515.06086 0 990100 -515.06086 -515.06086 -0.0063675144 -0.0045850822 -0.023515048 0.0089975868 -515.06086 0 990147 -515.06086 -515.06086 -0.026152052 -0.0075303655 -0.032276768 -0.038649023 -515.06086 0 Loop time of 1.27139 on 1 procs for 703 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.05592724 -515.060858857 -515.060858857 Force two-norm initial, final = 0.835817 4.82006e-05 Force max component initial, final = 0.757072 3.05448e-05 Final line search alpha, max atom move = 1 3.05448e-05 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1016 | 1.1016 | 1.1016 | 0.0 | 86.64 Neigh | 0.042649 | 0.042649 | 0.042649 | 0.0 | 3.35 Comm | 0.031306 | 0.031306 | 0.031306 | 0.0 | 2.46 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.02 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.07 Other | | 0.09484 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27928 ave 27928 max 27928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27928 Ave neighs/atom = 240.759 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 : 990147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990147 -514.85605 -514.85605 299.81915 -246.4665 57.66886 1088.2551 -514.85605 0 990200 -514.86223 -514.86223 -16.266996 4.7773741 20.055365 -73.633728 -514.86223 0 990300 -514.86247 -514.86247 -9.0751606 -1.5226011 -0.38117404 -25.321707 -514.86247 0 990400 -514.86248 -514.86248 -1.2118223 1.7637636 -2.6896255 -2.709605 -514.86248 0 990500 -514.86248 -514.86248 2.4102416 5.6908349 5.7242762 -4.1843863 -514.86248 0 990600 -514.86248 -514.86248 -0.05920212 -0.25809838 -0.0056401144 0.086132137 -514.86248 0 990700 -514.86248 -514.86248 0.011280518 0.12198431 -0.11536738 0.027224619 -514.86248 0 990800 -514.86248 -514.86248 0.01771243 0.060955921 0.044359243 -0.052177875 -514.86248 0 990856 -514.86248 -514.86248 0.0059264503 -0.039691868 -0.023430313 0.080901532 -514.86248 0 Loop time of 1.24724 on 1 procs for 709 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.85605422 -514.862479567 -514.862479567 Force two-norm initial, final = 0.943739 7.45433e-05 Force max component initial, final = 0.860435 6.39602e-05 Final line search alpha, max atom move = 1 6.39602e-05 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0659 | 1.0659 | 1.0659 | 0.0 | 85.46 Neigh | 0.059136 | 0.059136 | 0.059136 | 0.0 | 4.74 Comm | 0.031658 | 0.031658 | 0.031658 | 0.0 | 2.54 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 0.07 Other | | 0.08959 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27924 ave 27924 max 27924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27924 Ave neighs/atom = 240.724 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 : 990856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990856 -514.92537 -514.92537 -146.73322 -57.316054 86.665453 -469.54906 -514.92537 0 990900 -514.92618 -514.92618 -17.883796 -29.353311 0.67440979 -24.972488 -514.92618 0 991000 -514.92623 -514.92623 0.52677055 0.1863355 4.3120196 -2.9180434 -514.92623 0 991100 -514.92623 -514.92623 -1.0513556 -3.4721242 0.23277554 0.085281983 -514.92623 0 991200 -514.92623 -514.92623 0.19565283 1.0145109 -1.0222323 0.59467984 -514.92623 0 991300 -514.92623 -514.92623 -0.0017190771 0.019304551 -0.0030319979 -0.021429784 -514.92623 0 991400 -514.92623 -514.92623 -5.9687757e-06 -1.2336364e-05 1.7975387e-06 -7.3675019e-06 -514.92623 0 991425 -514.92623 -514.92623 9.1167238e-06 1.2985623e-05 1.5360372e-05 -9.9582318e-07 -514.92623 0 Loop time of 0.952638 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 = -514.925367142 -514.926233068 -514.926233068 Force two-norm initial, final = 0.395448 2.23107e-08 Force max component initial, final = 0.371413 1.21475e-08 Final line search alpha, max atom move = 1 1.21475e-08 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82671 | 0.82671 | 0.82671 | 0.0 | 86.78 Neigh | 0.03396 | 0.03396 | 0.03396 | 0.0 | 3.56 Comm | 0.023424 | 0.023424 | 0.023424 | 0.0 | 2.46 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.07 Other | | 0.06777 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27928 ave 27928 max 27928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27928 Ave neighs/atom = 240.759 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 : 991425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991425 -514.73096 -514.73096 319.50314 -238.36953 87.070823 1109.8081 -514.73096 0 991500 -514.73749 -514.73749 18.65393 24.8457 -49.437722 80.553811 -514.73749 0 991600 -514.73762 -514.73762 5.6440007 8.5846984 2.4185816 5.9287221 -514.73762 0 991700 -514.73762 -514.73762 2.637989 3.7933827 2.7356449 1.3849395 -514.73762 0 991800 -514.73762 -514.73762 0.75310558 -2.5120016 5.4917674 -0.72044906 -514.73762 0 991900 -514.73762 -514.73762 0.14397598 0.1203115 0.42784932 -0.11623286 -514.73762 0 992000 -514.73762 -514.73762 0.15805202 0.32139267 -0.14892706 0.30169045 -514.73762 0 992100 -514.73762 -514.73762 0.08076649 -0.022975754 0.1295968 0.13567843 -514.73762 0 992200 -514.73762 -514.73762 0.02085674 0.033214332 0.032978724 -0.0036228358 -514.73762 0 992300 -514.73762 -514.73762 8.4536679e-05 -0.00032625406 0.0013833944 -0.00080353034 -514.73762 0 992400 -514.73762 -514.73762 6.6694905e-07 -8.2347765e-06 6.4859284e-06 3.7496953e-06 -514.73762 0 992453 -514.73762 -514.73762 -7.0610618e-08 3.2280416e-07 -4.3807131e-08 -4.9082888e-07 -514.73762 0 Loop time of 1.7695 on 1 procs for 1028 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.730959738 -514.737623601 -514.737623601 Force two-norm initial, final = 0.957756 5.50321e-10 Force max component initial, final = 0.877699 3.88154e-10 Final line search alpha, max atom move = 1 3.88154e-10 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5489 | 1.5489 | 1.5489 | 0.0 | 87.53 Neigh | 0.046391 | 0.046391 | 0.046391 | 0.0 | 2.62 Comm | 0.043241 | 0.043241 | 0.043241 | 0.0 | 2.44 Output | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.02 Modify | 0.0012052 | 0.0012052 | 0.0012052 | 0.0 | 0.07 Other | | 0.1295 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27908 ave 27908 max 27908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27908 Ave neighs/atom = 240.586 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 : 992453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992453 -514.55603 -514.55603 372.0995 -145.18505 108.96855 1152.515 -514.55603 0 992500 -514.56285 -514.56285 -27.992392 -9.8377079 -26.678743 -47.460726 -514.56285 0 992600 -514.5634 -514.5634 1.8317622 -7.1583562 5.3850834 7.2685595 -514.5634 0 992700 -514.5634 -514.5634 -1.2225044 -0.30564169 -3.9052953 0.54342388 -514.5634 0 992800 -514.5634 -514.5634 0.16891817 0.081938148 0.45001672 -0.025200373 -514.5634 0 992900 -514.5634 -514.5634 0.0083918605 0.0021094518 0.015847072 0.0072190575 -514.5634 0 993000 -514.5634 -514.5634 -6.6373419e-05 0.0014520621 -0.0020217662 0.00037058389 -514.5634 0 993063 -514.5634 -514.5634 -0.00031995638 -0.00034284669 -0.00034306347 -0.00027395897 -514.5634 0 Loop time of 1.09431 on 1 procs for 610 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.55603394 -514.563401887 -514.563401887 Force two-norm initial, final = 0.978863 4.42921e-07 Force max component initial, final = 0.911919 2.71582e-07 Final line search alpha, max atom move = 1 2.71582e-07 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94268 | 0.94268 | 0.94268 | 0.0 | 86.14 Neigh | 0.042961 | 0.042961 | 0.042961 | 0.0 | 3.93 Comm | 0.027421 | 0.027421 | 0.027421 | 0.0 | 2.51 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.06 Other | | 0.08038 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27888 ave 27888 max 27888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27888 Ave neighs/atom = 240.414 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 : 993063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993063 -514.40591 -514.40591 399.67689 -36.002102 113.07855 1121.9542 -514.40591 0 993100 -514.41233 -514.41233 10.493561 33.29505 24.966728 -26.781095 -514.41233 0 993200 -514.41316 -514.41316 0.58016306 7.4731564 -9.0883391 3.3556718 -514.41316 0 993300 -514.41317 -514.41317 -0.58441814 -0.65008101 -0.44592453 -0.65724888 -514.41317 0 993400 -514.41317 -514.41317 -0.1989971 -0.24572114 -0.21722436 -0.13404579 -514.41317 0 993500 -514.41317 -514.41317 -0.09935789 -0.28599577 -0.085534864 0.073456967 -514.41317 0 993584 -514.41317 -514.41317 0.0005003583 0.00073496145 0.00045936871 0.00030674474 -514.41317 0 Loop time of 0.904433 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 = -514.405908839 -514.413165438 -514.413165438 Force two-norm initial, final = 0.944064 1.33835e-06 Force max component initial, final = 0.888269 5.82288e-07 Final line search alpha, max atom move = 1 5.82288e-07 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76728 | 0.76728 | 0.76728 | 0.0 | 84.84 Neigh | 0.049437 | 0.049437 | 0.049437 | 0.0 | 5.47 Comm | 0.02332 | 0.02332 | 0.02332 | 0.0 | 2.58 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.06 Other | | 0.0637 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27847 ave 27847 max 27847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27847 Ave neighs/atom = 240.06 Neighbor list builds = 76 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 : 993584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993584 -514.28637 -514.28637 392.63434 61.566742 100.12947 1016.2068 -514.28637 0 993600 -514.29078 -514.29078 95.370572 -257.98951 81.876932 462.22429 -514.29078 0 993700 -514.29257 -514.29257 -1.0945846 2.9340049 -3.015252 -3.2025068 -514.29257 0 993800 -514.2926 -514.2926 0.14706782 0.0094567534 0.16780763 0.26393906 -514.2926 0 993900 -514.2926 -514.2926 -0.25206533 -0.43278434 -0.26972551 -0.053686151 -514.2926 0 994000 -514.2926 -514.2926 0.21599961 0.73008312 -0.34788546 0.26580117 -514.2926 0 994100 -514.2926 -514.2926 0.011590235 -0.014955723 9.5055788e-05 0.049631373 -514.2926 0 994200 -514.2926 -514.2926 0.022457777 0.0086831873 0.023219158 0.035470987 -514.2926 0 994279 -514.2926 -514.2926 -0.012568588 -0.0049298513 -0.019998162 -0.012777749 -514.2926 0 Loop time of 1.21017 on 1 procs for 695 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.286374837 -514.292599235 -514.292599235 Force two-norm initial, final = 0.85365 1.95394e-05 Force max component initial, final = 0.805087 1.58537e-05 Final line search alpha, max atom move = 1 1.58537e-05 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0396 | 1.0396 | 1.0396 | 0.0 | 85.90 Neigh | 0.053065 | 0.053065 | 0.053065 | 0.0 | 4.38 Comm | 0.03021 | 0.03021 | 0.03021 | 0.0 | 2.50 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.06 Other | | 0.08638 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27816 ave 27816 max 27816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27816 Ave neighs/atom = 239.793 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 : 994279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994279 -514.19891 -514.19891 348.82844 126.66803 76.206266 843.61102 -514.19891 0 994300 -514.20239 -514.20239 -13.528313 18.324061 -77.214689 18.305688 -514.20239 0 994400 -514.20338 -514.20338 -32.70269 -3.1644793 -51.875119 -43.068473 -514.20338 0 994500 -514.20339 -514.20339 -3.7424272 -5.1940066 -4.4894003 -1.5438748 -514.20339 0 994600 -514.20339 -514.20339 -1.643838 -2.988569 -0.36237886 -1.5805661 -514.20339 0 994700 -514.20339 -514.20339 -3.6004814 -2.2263946 -3.7607515 -4.8142981 -514.20339 0 994777 -514.20339 -514.20339 0.011235752 0.0064676807 0.00034934104 0.026890234 -514.20339 0 Loop time of 0.890655 on 1 procs for 498 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.198907584 -514.203388393 -514.203388393 Force two-norm initial, final = 0.712637 3.98252e-05 Force max component initial, final = 0.668808 2.13203e-05 Final line search alpha, max atom move = 1 2.13203e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7418 | 0.7418 | 0.7418 | 0.0 | 83.29 Neigh | 0.063807 | 0.063807 | 0.063807 | 0.0 | 7.16 Comm | 0.023082 | 0.023082 | 0.023082 | 0.0 | 2.59 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.01 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.06 Other | | 0.0613 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27798 ave 27798 max 27798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27798 Ave neighs/atom = 239.638 Neighbor list builds = 90 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 994777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994777 -514.14189 -514.14189 270.98969 144.66707 49.304056 618.99795 -514.14189 0 994800 -514.14382 -514.14382 15.780771 12.071091 22.52654 12.744682 -514.14382 0 994900 -514.14439 -514.14439 3.995899 3.4256871 -5.3968261 13.958836 -514.14439 0 995000 -514.1444 -514.1444 4.1131202 0.43548495 13.89889 -1.9950145 -514.1444 0 995100 -514.1444 -514.1444 -0.056163719 0.30177082 -0.66261784 0.19235587 -514.1444 0 995200 -514.1444 -514.1444 -0.00029694991 -0.0011597689 0.014486074 -0.014217155 -514.1444 0 995282 -514.1444 -514.1444 0.00042691302 0.00042695365 0.0004947758 0.0003590096 -514.1444 0 Loop time of 0.918027 on 1 procs for 505 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.141894788 -514.144399023 -514.144399023 Force two-norm initial, final = 0.528961 6.86012e-07 Force max component initial, final = 0.491044 3.92694e-07 Final line search alpha, max atom move = 1 3.92694e-07 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77564 | 0.77564 | 0.77564 | 0.0 | 84.49 Neigh | 0.05344 | 0.05344 | 0.05344 | 0.0 | 5.82 Comm | 0.023156 | 0.023156 | 0.023156 | 0.0 | 2.52 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.06 Other | | 0.0651 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27774 ave 27774 max 27774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27774 Ave neighs/atom = 239.431 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 : 995282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995282 -514.11256 -514.11256 163.6696 110.02217 22.356752 358.62989 -514.11256 0 995300 -514.1132 -514.1132 -161.66397 106.1114 -336.36576 -254.73754 -514.1132 0 995400 -514.11343 -514.11343 -1.1442244 -0.35012253 -0.3414085 -2.7411423 -514.11343 0 995500 -514.11343 -514.11343 1.2651081 0.96196088 5.1812047 -2.3478414 -514.11343 0 995600 -514.11343 -514.11343 0.0013029893 0.24261321 -0.22566692 -0.013037317 -514.11343 0 995700 -514.11343 -514.11343 0.0014727795 -0.0054842223 0.011154294 -0.0012517333 -514.11343 0 995800 -514.11343 -514.11343 3.7824598e-05 2.6600639e-05 4.5959152e-05 4.0914004e-05 -514.11343 0 995900 -514.11343 -514.11343 7.7861187e-08 2.4367058e-06 -1.8445067e-06 -3.5861552e-07 -514.11343 0 995984 -514.11343 -514.11343 -6.1088702e-09 1.3022091e-08 -2.0079232e-08 -1.126947e-08 -514.11343 0 Loop time of 1.22126 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 = -514.112561976 -514.11343041 -514.11343041 Force two-norm initial, final = 0.31094 2.26638e-11 Force max component initial, final = 0.284637 1.59413e-11 Final line search alpha, max atom move = 1 1.59413e-11 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0569 | 1.0569 | 1.0569 | 0.0 | 86.54 Neigh | 0.044858 | 0.044858 | 0.044858 | 0.0 | 3.67 Comm | 0.030313 | 0.030313 | 0.030313 | 0.0 | 2.48 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00089526 | 0.00089526 | 0.00089526 | 0.0 | 0.07 Other | | 0.08807 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27731 ave 27731 max 27731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27731 Ave neighs/atom = 239.06 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 995984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995984 -514.10854 -514.10854 35.853286 32.992354 -5.1756846 79.74319 -514.10854 0 996000 -514.10859 -514.10859 -3.9460126 8.6037598 -5.7689551 -14.672842 -514.10859 0 996100 -514.10861 -514.10861 -7.1055544 -5.3848173 -4.0946729 -11.837173 -514.10861 0 996200 -514.10861 -514.10861 -2.7804805 -4.5732694 -0.89342774 -2.8747444 -514.10861 0 996300 -514.10861 -514.10861 -1.0363948 -0.77705968 -1.3007563 -1.0313684 -514.10861 0 996400 -514.10862 -514.10862 -1.6095799 -2.0156874 -0.52071262 -2.2923397 -514.10862 0 996500 -514.10862 -514.10862 -0.45320456 -0.57117561 0.12669041 -0.91512849 -514.10862 0 996600 -514.10862 -514.10862 -0.067174551 -0.084027464 -0.048090529 -0.069405661 -514.10862 0 996700 -514.10862 -514.10862 -0.087135471 -0.016732243 -0.15410656 -0.090567606 -514.10862 0 996800 -514.10862 -514.10862 -6.5877867e-06 3.4842307e-05 9.3972183e-05 -0.00014857785 -514.10862 0 996900 -514.10862 -514.10862 1.1575581e-09 -9.2074952e-08 -1.1570639e-07 2.1125401e-07 -514.10862 0 996970 -514.10862 -514.10862 2.1726738e-08 4.296057e-08 3.2037891e-09 1.9015856e-08 -514.10862 0 Loop time of 1.66864 on 1 procs for 986 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.10854399 -514.10861588 -514.10861588 Force two-norm initial, final = 0.0728969 4.17199e-11 Force max component initial, final = 0.0633092 3.41085e-11 Final line search alpha, max atom move = 1 3.41085e-11 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4917 | 1.4917 | 1.4917 | 0.0 | 89.39 Neigh | 0.012823 | 0.012823 | 0.012823 | 0.0 | 0.77 Comm | 0.039155 | 0.039155 | 0.039155 | 0.0 | 2.35 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.02 Modify | 0.0011208 | 0.0011208 | 0.0011208 | 0.0 | 0.07 Other | | 0.1236 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27729 ave 27729 max 27729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27729 Ave neighs/atom = 239.043 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 : 996970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996970 -514.1291 -514.1291 -96.196498 -56.504256 -32.674906 -199.41033 -514.1291 0 997000 -514.12939 -514.12939 -99.333955 -1.5260862 -129.80173 -166.67404 -514.12939 0 997100 -514.12945 -514.12945 -5.3302617 -7.7724018 -2.2287818 -5.9896014 -514.12945 0 997200 -514.12945 -514.12945 -1.3804584 -1.6522989 -0.67963143 -1.8094449 -514.12945 0 997300 -514.12945 -514.12945 -0.0069837553 -0.036471794 0.21888196 -0.20336143 -514.12945 0 997400 -514.12945 -514.12945 0.0014047255 -0.029755597 0.039524701 -0.0055549276 -514.12945 0 997460 -514.12945 -514.12945 0.00036728825 0.00064038258 0.00013898844 0.00032249374 -514.12945 0 Loop time of 0.891852 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 = -514.129098001 -514.129450837 -514.129450837 Force two-norm initial, final = 0.176581 5.9591e-07 Force max component initial, final = 0.158324 5.08365e-07 Final line search alpha, max atom move = 1 5.08365e-07 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75909 | 0.75909 | 0.75909 | 0.0 | 85.11 Neigh | 0.045796 | 0.045796 | 0.045796 | 0.0 | 5.13 Comm | 0.022411 | 0.022411 | 0.022411 | 0.0 | 2.51 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.06 Other | | 0.06384 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27760 ave 27760 max 27760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27760 Ave neighs/atom = 239.31 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 : 997460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997460 -514.17538 -514.17538 -215.61515 -125.37202 -58.47363 -462.9998 -514.17538 0 997500 -514.17667 -514.17667 20.364526 -23.646477 -7.9209194 92.660975 -514.17667 0 997600 -514.17696 -514.17696 1.5756309 25.655479 -22.27708 1.3484937 -514.17696 0 997700 -514.17697 -514.17697 0.30051282 0.38215406 0.39898715 0.12039724 -514.17697 0 997800 -514.17697 -514.17697 -0.078590323 -0.032293619 0.0096597406 -0.21313709 -514.17697 0 997900 -514.17697 -514.17697 -0.015768967 -0.0106603 -0.014858117 -0.021788485 -514.17697 0 998000 -514.17697 -514.17697 0.0011989604 0.0028589324 2.9757486e-05 0.00070819141 -514.17697 0 998072 -514.17697 -514.17697 2.0085864e-05 1.9109352e-05 2.0228968e-05 2.0919271e-05 -514.17697 0 Loop time of 1.0998 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 = -514.175378204 -514.176969947 -514.176969947 Force two-norm initial, final = 0.403172 3.49556e-08 Force max component initial, final = 0.367539 1.6605e-08 Final line search alpha, max atom move = 1 1.6605e-08 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92418 | 0.92418 | 0.92418 | 0.0 | 84.03 Neigh | 0.070377 | 0.070377 | 0.070377 | 0.0 | 6.40 Comm | 0.028229 | 0.028229 | 0.028229 | 0.0 | 2.57 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.06 Other | | 0.07615 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27782 ave 27782 max 27782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27782 Ave neighs/atom = 239.5 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 : 998072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998072 -514.24966 -514.24966 -313.41534 -151.15822 -83.026474 -706.06132 -514.24966 0 998100 -514.25245 -514.25245 270.1734 469.73855 230.86819 109.91346 -514.25245 0 998200 -514.2531 -514.2531 8.5140939 -0.34289064 10.756793 15.12838 -514.2531 0 998300 -514.25311 -514.25311 0.25102579 0.97788023 -2.3337401 2.1089373 -514.25311 0 998400 -514.25311 -514.25311 0.16821638 -1.1170322 1.1362754 0.48540594 -514.25311 0 998500 -514.25311 -514.25311 1.1426977 2.3092747 -0.33829072 1.4571091 -514.25311 0 998600 -514.25311 -514.25311 0.31978751 1.0661265 0.36022341 -0.46698739 -514.25311 0 998700 -514.25311 -514.25311 0.06500882 0.11054741 -0.021978855 0.10645791 -514.25311 0 998800 -514.25311 -514.25311 0.00039064051 -0.001325007 -0.00089795897 0.0033948875 -514.25311 0 998900 -514.25311 -514.25311 4.1534254e-06 0.00011681779 -4.6456438e-05 -5.7901072e-05 -514.25311 0 999000 -514.25311 -514.25311 6.1050756e-07 5.4128383e-07 5.355167e-07 7.5472215e-07 -514.25311 0 999043 -514.25311 -514.25311 -1.4512292e-08 -9.6789871e-09 1.3482837e-08 -4.7340725e-08 -514.25311 0 Loop time of 1.7116 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 = -514.249663539 -514.253108817 -514.253108817 Force two-norm initial, final = 0.60602 5.8453e-11 Force max component initial, final = 0.560271 3.75623e-11 Final line search alpha, max atom move = 1 3.75623e-11 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.491 | 1.491 | 1.491 | 0.0 | 87.11 Neigh | 0.05449 | 0.05449 | 0.05449 | 0.0 | 3.18 Comm | 0.04153 | 0.04153 | 0.04153 | 0.0 | 2.43 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.02 Modify | 0.0010617 | 0.0010617 | 0.0010617 | 0.0 | 0.06 Other | | 0.1232 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27856 ave 27856 max 27856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27856 Ave neighs/atom = 240.138 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 : 999043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999043 -514.35433 -514.35433 -391.83971 -136.91029 -107.37853 -931.2303 -514.35433 0 999100 -514.35945 -514.35945 -14.138447 -124.86748 82.100871 0.35126428 -514.35945 0 999200 -514.35983 -514.35983 -8.6383585 -29.070587 5.8481251 -2.692614 -514.35983 0 999300 -514.35986 -514.35986 -2.896931 -7.7493595 -6.0081767 5.0667433 -514.35986 0 999400 -514.35986 -514.35986 0.10677118 0.10645711 0.16491817 0.048938265 -514.35986 0 999500 -514.35986 -514.35986 0.011828698 0.014786973 0.015264593 0.0054345293 -514.35986 0 999520 -514.35986 -514.35986 0.00070458984 0.0042957764 -0.0023394257 0.00015741878 -514.35986 0 Loop time of 0.917911 on 1 procs for 477 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.354330398 -514.35986498 -514.35986498 Force two-norm initial, final = 0.789421 9.98992e-06 Force max component initial, final = 0.738543 3.40487e-06 Final line search alpha, max atom move = 1 3.40487e-06 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73642 | 0.73642 | 0.73642 | 0.0 | 80.23 Neigh | 0.095033 | 0.095033 | 0.095033 | 0.0 | 10.35 Comm | 0.024679 | 0.024679 | 0.024679 | 0.0 | 2.69 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 Modify | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.06 Other | | 0.06114 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27867 ave 27867 max 27867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27867 Ave neighs/atom = 240.233 Neighbor list builds = 133 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 : 999520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999520 -514.49056 -514.49056 -446.18934 -88.27041 -126.66345 -1123.6342 -514.49056 0 999600 -514.49759 -514.49759 -25.071689 1.1117403 47.185412 -123.51222 -514.49759 0 999700 -514.49788 -514.49788 12.267954 -6.8435539 17.607362 26.040055 -514.49788 0 999800 -514.49791 -514.49791 -2.073809 -3.8036231 -15.854814 13.43701 -514.49791 0 999900 -514.49791 -514.49791 0.81339632 0.39269909 0.66982674 1.3776631 -514.49791 0 1000000 -514.49791 -514.49791 0.00037710305 0.0010947144 0.0084374037 -0.0084008089 -514.49791 0 1000021 -514.49791 -514.49791 0.023918753 0.023874167 0.012702121 0.03517997 -514.49791 0 Loop time of 0.934059 on 1 procs for 501 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.490563696 -514.49791499 -514.49791499 Force two-norm initial, final = 0.944316 3.61291e-05 Force max component initial, final = 0.890553 2.78806e-05 Final line search alpha, max atom move = 1 2.78806e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75291 | 0.75291 | 0.75291 | 0.0 | 80.61 Neigh | 0.093955 | 0.093955 | 0.093955 | 0.0 | 10.06 Comm | 0.025514 | 0.025514 | 0.025514 | 0.0 | 2.73 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.06 Other | | 0.06098 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27902 ave 27902 max 27902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27902 Ave neighs/atom = 240.534 Neighbor list builds = 144 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 : 1000021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000021 -514.65637 -514.65637 -465.78048 -6.7546274 -133.39773 -1257.1891 -514.65637 0 1000100 -514.6645 -514.6645 -10.878025 -7.8432348 -6.9404439 -17.850395 -514.6645 0 1000200 -514.66473 -514.66473 19.889181 19.434844 29.098624 11.134076 -514.66473 0 1000300 -514.66473 -514.66473 4.7361605 9.1272322 5.0306815 0.050567803 -514.66473 0 1000400 -514.66473 -514.66473 1.8813583 -0.19024643 2.3038042 3.5305172 -514.66473 0 1000500 -514.66473 -514.66473 0.24695968 0.35990259 0.38609722 -0.0051207775 -514.66473 0 1000600 -514.66473 -514.66473 0.12448226 0.11411633 0.00053371469 0.25879674 -514.66473 0 1000700 -514.66473 -514.66473 0.014893593 0.0022327382 0.023514315 0.018933727 -514.66473 0 1000800 -514.66473 -514.66473 -5.2067896e-05 -0.0009089193 -0.0027432892 0.0034960049 -514.66473 0 1000900 -514.66473 -514.66473 9.7206219e-07 -6.7181309e-06 -1.0753358e-05 2.0387676e-05 -514.66473 0 1001000 -514.66473 -514.66473 -2.1511253e-09 2.1753985e-08 1.2320953e-08 -4.0528314e-08 -514.66473 0 Loop time of 1.73233 on 1 procs for 979 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.656373823 -514.664732909 -514.664732909 Force two-norm initial, final = 1.05183 5.14077e-11 Force max component initial, final = 0.995706 3.20982e-11 Final line search alpha, max atom move = 1 3.20982e-11 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5155 | 1.5155 | 1.5155 | 0.0 | 87.48 Neigh | 0.048317 | 0.048317 | 0.048317 | 0.0 | 2.79 Comm | 0.041682 | 0.041682 | 0.041682 | 0.0 | 2.41 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.01 Modify | 0.0011344 | 0.0011344 | 0.0011344 | 0.0 | 0.07 Other | | 0.1255 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27918 ave 27918 max 27918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27918 Ave neighs/atom = 240.672 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 : 1001000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001000 -514.84523 -514.84523 -446.89321 93.766219 -122.14312 -1312.3027 -514.84523 0 1001100 -514.85342 -514.85342 10.06028 21.705424 -24.539676 33.015093 -514.85342 0 1001200 -514.85353 -514.85353 -0.74950749 0.30806885 1.6541506 -4.2107419 -514.85353 0 1001300 -514.85353 -514.85353 -0.39600513 1.4140745 -1.6939421 -0.90814772 -514.85353 0 1001400 -514.85353 -514.85353 0.25951996 0.78576607 -1.0032353 0.99602909 -514.85353 0 1001500 -514.85353 -514.85353 0.082211607 -0.10425988 1.3329618 -0.98206709 -514.85353 0 1001600 -514.85353 -514.85353 0.019469421 -0.06058448 -0.96629408 1.0852868 -514.85353 0 1001700 -514.85353 -514.85353 0.045810433 -0.51713037 0.75289798 -0.098336313 -514.85353 0 1001800 -514.85353 -514.85353 -0.0068119992 0.005670763 -0.029641023 0.0035342623 -514.85353 0 1001900 -514.85353 -514.85353 -0.013535395 -0.0050303644 -0.030014081 -0.0055617387 -514.85353 0 1002000 -514.85353 -514.85353 -0.00072693384 -0.0010727643 0.00053203052 -0.0016400677 -514.85353 0 1002086 -514.85353 -514.85353 -1.506132e-06 -2.3286549e-05 -1.7938587e-05 3.670674e-05 -514.85353 0 Loop time of 1.95164 on 1 procs for 1086 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.845228609 -514.853532767 -514.853532767 Force two-norm initial, final = 1.09862 5.51917e-07 Force max component initial, final = 1.03865 1.46396e-07 Final line search alpha, max atom move = 1 1.46396e-07 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6985 | 1.6985 | 1.6985 | 0.0 | 87.03 Neigh | 0.063066 | 0.063066 | 0.063066 | 0.0 | 3.23 Comm | 0.046816 | 0.046816 | 0.046816 | 0.0 | 2.40 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.01 Modify | 0.0012479 | 0.0012479 | 0.0012479 | 0.0 | 0.06 Other | | 0.1418 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27918 ave 27918 max 27918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27918 Ave neighs/atom = 240.672 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 : 1002086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002086 -515.04628 -515.04628 -399.62426 181.02402 -94.86979 -1285.027 -515.04628 0 1002100 -515.05225 -515.05225 -71.020484 -61.041465 -65.83599 -86.183997 -515.05225 0 1002200 -515.0536 -515.0536 -75.67246 -146.38533 -106.15169 25.519638 -515.0536 0 1002300 -515.05362 -515.05362 0.31915534 1.0500126 2.1788081 -2.2713547 -515.05362 0 1002400 -515.05362 -515.05362 0.014519791 0.017968141 0.01342009 0.012171143 -515.05362 0 1002500 -515.05362 -515.05362 -0.002014204 -0.0020664043 -0.0027690252 -0.0012071824 -515.05362 0 1002599 -515.05362 -515.05362 1.3980979e-08 1.6541665e-08 1.3157292e-08 1.2243979e-08 -515.05362 0 Loop time of 0.955521 on 1 procs for 513 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.046278104 -515.05362421 -515.05362421 Force two-norm initial, final = 1.08144 2.39545e-11 Force max component initial, final = 1.01646 1.30758e-11 Final line search alpha, max atom move = 1 1.30758e-11 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79381 | 0.79381 | 0.79381 | 0.0 | 83.08 Neigh | 0.070392 | 0.070392 | 0.070392 | 0.0 | 7.37 Comm | 0.024628 | 0.024628 | 0.024628 | 0.0 | 2.58 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.06 Other | | 0.06596 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27932 ave 27932 max 27932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27932 Ave neighs/atom = 240.793 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 : 1002599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002599 -515.24617 -515.24617 -341.89002 222.04869 -58.127782 -1189.591 -515.24617 0 1002600 -515.2464 -515.2464 268.55034 381.80889 283.36692 140.47522 -515.2464 0 1002700 -515.25197 -515.25197 -0.041070816 48.278651 -30.97832 -17.423543 -515.25197 0 1002800 -515.25206 -515.25206 -0.33226632 7.2706338 2.279419 -10.546852 -515.25206 0 1002900 -515.25206 -515.25206 -0.48550636 0.087544468 -0.39738279 -1.1466808 -515.25206 0 1003000 -515.25206 -515.25206 -0.058961711 -0.21050383 -0.016317725 0.049936426 -515.25206 0 1003100 -515.25206 -515.25206 -0.00020146334 0.000646763 0.00034391778 -0.0015950708 -515.25206 0 1003136 -515.25206 -515.25206 0.00013791758 0.00032443207 -0.00017951352 0.0002688342 -515.25206 0 Loop time of 0.990176 on 1 procs for 537 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 = -515.246174168 -515.252058086 -515.252058086 Force two-norm initial, final = 1.00676 8.66535e-07 Force max component initial, final = 0.940514 2.56353e-07 Final line search alpha, max atom move = 1 2.56353e-07 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83192 | 0.83192 | 0.83192 | 0.0 | 84.02 Neigh | 0.063442 | 0.063442 | 0.063442 | 0.0 | 6.41 Comm | 0.025413 | 0.025413 | 0.025413 | 0.0 | 2.57 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.06 Other | | 0.06864 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27932 ave 27932 max 27932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27932 Ave neighs/atom = 240.793 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 : 1003136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003136 -515.43124 -515.43124 -283.95351 205.15666 -13.049242 -1043.968 -515.43124 0 1003200 -515.43544 -515.43544 -60.774405 -49.850554 35.942697 -168.41536 -515.43544 0 1003300 -515.43551 -515.43551 0.23493224 1.7926122 -0.37709029 -0.71072523 -515.43551 0 1003400 -515.43551 -515.43551 0.25841624 0.58156109 0.57105446 -0.37736685 -515.43551 0 1003500 -515.43551 -515.43551 0.27515397 0.29082182 0.25251762 0.28212249 -515.43551 0 1003600 -515.43551 -515.43551 -0.03771506 -0.022548794 -0.043981535 -0.046614852 -515.43551 0 1003622 -515.43551 -515.43551 -0.090141601 -0.28007465 -0.0319286 0.04157845 -515.43551 0 Loop time of 0.889499 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 = -515.431240663 -515.435508877 -515.435508877 Force two-norm initial, final = 0.884219 0.000231105 Force max component initial, final = 0.825073 0.000221245 Final line search alpha, max atom move = 1 0.000221245 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75514 | 0.75514 | 0.75514 | 0.0 | 84.89 Neigh | 0.049123 | 0.049123 | 0.049123 | 0.0 | 5.52 Comm | 0.022359 | 0.022359 | 0.022359 | 0.0 | 2.51 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.06 Other | | 0.06218 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27920 ave 27920 max 27920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27920 Ave neighs/atom = 240.69 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 : 1003622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003622 -515.58913 -515.58913 -229.32434 131.67508 40.18693 -859.83502 -515.58913 0 1003700 -515.59184 -515.59184 7.1968529 25.542573 1.7559887 -5.7080027 -515.59184 0 1003800 -515.59187 -515.59187 -0.23026362 -0.14197284 -0.50274729 -0.046070737 -515.59187 0 1003900 -515.59187 -515.59187 -0.28688743 -0.16241404 -0.59436461 -0.10388364 -515.59187 0 1004000 -515.59187 -515.59187 -0.0043537546 -0.015583669 -0.009232661 0.011755066 -515.59187 0 1004100 -515.59187 -515.59187 -1.4859298e-06 1.5963317e-06 -1.707895e-05 1.1024828e-05 -515.59187 0 1004200 -515.59187 -515.59187 1.270244e-08 -2.5368262e-08 7.6276174e-09 5.5847963e-08 -515.59187 0 1004273 -515.59187 -515.59187 5.7950496e-09 3.1515262e-09 3.7245018e-09 1.0509121e-08 -515.59187 0 Loop time of 1.12038 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 = -515.589128343 -515.591869638 -515.591869638 Force two-norm initial, final = 0.723913 1.11023e-11 Force max component initial, final = 0.67936 8.30447e-12 Final line search alpha, max atom move = 1 8.30447e-12 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97718 | 0.97718 | 0.97718 | 0.0 | 87.22 Neigh | 0.036264 | 0.036264 | 0.036264 | 0.0 | 3.24 Comm | 0.026986 | 0.026986 | 0.026986 | 0.0 | 2.41 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.06 Other | | 0.07908 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27937 ave 27937 max 27937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27937 Ave neighs/atom = 240.836 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 : 1004273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004273 -515.71008 -515.71008 -178.8388 13.580103 99.922608 -650.01913 -515.71008 0 1004300 -515.71144 -515.71144 -9.3314213 -10.876956 -16.423422 -0.69388576 -515.71144 0 1004400 -515.71157 -515.71157 7.8620736 9.7571413 13.691448 0.13763164 -515.71157 0 1004500 -515.71157 -515.71157 -0.14645069 -0.082981409 -0.036280462 -0.3200902 -515.71157 0 1004585 -515.71157 -515.71157 -0.029550572 -0.030810231 -0.030708104 -0.02713338 -515.71157 0 Loop time of 0.583031 on 1 procs for 312 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.710084413 -515.711572106 -515.711572106 Force two-norm initial, final = 0.546459 5.50264e-05 Force max component initial, final = 0.513481 2.43333e-05 Final line search alpha, max atom move = 1 2.43333e-05 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48577 | 0.48577 | 0.48577 | 0.0 | 83.32 Neigh | 0.041455 | 0.041455 | 0.041455 | 0.0 | 7.11 Comm | 0.01509 | 0.01509 | 0.01509 | 0.0 | 2.59 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 0.06 Other | | 0.04028 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27936 ave 27936 max 27936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27936 Ave neighs/atom = 240.828 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 : 1004585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004585 -515.78796 -515.78796 -132.07169 -130.75291 163.12607 -428.58822 -515.78796 0 1004600 -515.78849 -515.78849 59.61828 97.887622 34.818783 46.148436 -515.78849 0 1004700 -515.78858 -515.78858 0.36343276 0.23572519 -0.70665928 1.5612324 -515.78858 0 1004800 -515.78858 -515.78858 -0.06150748 0.058036791 -0.10398294 -0.13857629 -515.78858 0 1004900 -515.78858 -515.78858 -0.062948032 -0.056819913 -0.097869526 -0.034154655 -515.78858 0 1005000 -515.78858 -515.78858 0.001877109 0.0023315256 0.0016062913 0.00169351 -515.78858 0 1005100 -515.78858 -515.78858 5.259247e-05 4.1511555e-05 2.9917561e-05 8.6348294e-05 -515.78858 0 1005200 -515.78858 -515.78858 1.9083551e-08 2.2336376e-07 -2.6070241e-07 9.4589306e-08 -515.78858 0 1005284 -515.78858 -515.78858 -2.9317117e-08 -6.1118407e-08 -3.9561386e-09 -2.2876806e-08 -515.78858 0 Loop time of 1.21324 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 = -515.787960563 -515.788577862 -515.788577862 Force two-norm initial, final = 0.392191 5.38825e-11 Force max component initial, final = 0.338515 4.82701e-11 Final line search alpha, max atom move = 1 4.82701e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0675 | 1.0675 | 1.0675 | 0.0 | 87.99 Neigh | 0.028384 | 0.028384 | 0.028384 | 0.0 | 2.34 Comm | 0.02894 | 0.02894 | 0.02894 | 0.0 | 2.39 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.07 Other | | 0.0874 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27969 ave 27969 max 27969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27969 Ave neighs/atom = 241.112 Neighbor list builds = 46 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 : 1005284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005284 -515.82076 -515.82076 -86.574703 -276.85657 226.24516 -209.1127 -515.82076 0 1005300 -515.82089 -515.82089 -7.0712444 -7.7090139 -14.161036 0.65631699 -515.82089 0 1005400 -515.82091 -515.82091 0.48787538 0.11505942 1.9991667 -0.65059993 -515.82091 0 1005500 -515.82091 -515.82091 0.65223759 -0.19792293 0.7002504 1.4543853 -515.82091 0 1005600 -515.82091 -515.82091 0.02069377 0.066037075 0.018743894 -0.022699659 -515.82091 0 1005700 -515.82091 -515.82091 3.0598516e-05 2.9112739e-05 3.5686586e-05 2.6996223e-05 -515.82091 0 1005800 -515.82091 -515.82091 4.5290411e-08 -3.1060969e-08 3.0870816e-08 1.3606139e-07 -515.82091 0 1005856 -515.82091 -515.82091 1.4138903e-08 3.3392527e-09 1.350596e-08 2.5571497e-08 -515.82091 0 Loop time of 0.972347 on 1 procs for 572 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 = -515.820755611 -515.820912967 -515.820912967 Force two-norm initial, final = 0.330968 4.77202e-11 Force max component initial, final = 0.218651 2.01957e-11 Final line search alpha, max atom move = 1 2.01957e-11 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85887 | 0.85887 | 0.85887 | 0.0 | 88.33 Neigh | 0.020093 | 0.020093 | 0.020093 | 0.0 | 2.07 Comm | 0.023079 | 0.023079 | 0.023079 | 0.0 | 2.37 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.07 Other | | 0.0695 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27945 ave 27945 max 27945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27945 Ave neighs/atom = 240.905 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 : 1005856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005856 -515.8106 -515.8106 -42.776672 -404.46262 281.00448 -4.8718722 -515.8106 0 1005900 -515.81066 -515.81066 -0.52549175 3.8011445 1.7348696 -7.1124894 -515.81066 0 1006000 -515.81066 -515.81066 -0.23313782 0.42868442 -0.13870536 -0.98939251 -515.81066 0 1006100 -515.81066 -515.81066 0.033081988 0.12535141 0.021624545 -0.047729993 -515.81066 0 1006200 -515.81066 -515.81066 -0.00011368288 0.0011972982 -4.1546536e-05 -0.0014968003 -515.81066 0 1006300 -515.81066 -515.81066 -2.455324e-08 5.9600247e-10 3.1998593e-08 -1.0625432e-07 -515.81066 0 1006360 -515.81066 -515.81066 8.1768855e-09 5.4772714e-08 1.3805554e-08 -4.4047612e-08 -515.81066 0 Loop time of 0.847085 on 1 procs for 504 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 = -515.810596055 -515.810656091 -515.810656091 Force two-norm initial, final = 0.38937 5.91297e-11 Force max component initial, final = 0.319413 4.32623e-11 Final line search alpha, max atom move = 1 4.32623e-11 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76288 | 0.76288 | 0.76288 | 0.0 | 90.06 Neigh | 0.0017052 | 0.0017052 | 0.0017052 | 0.0 | 0.20 Comm | 0.019333 | 0.019333 | 0.019333 | 0.0 | 2.28 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.07 Other | | 0.06244 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 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 : 1006360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006360 -515.76317 -515.76317 -0.94959804 -497.02502 320.16355 174.01268 -515.76317 0 1006400 -515.76338 -515.76338 -2.9782511 20.741509 1.1300992 -30.806362 -515.76338 0 1006500 -515.76339 -515.76339 -0.36800744 -0.2594355 0.85185129 -1.6964381 -515.76339 0 1006600 -515.76339 -515.76339 -1.2795906 -2.0142927 -0.38973352 -1.4347456 -515.76339 0 1006700 -515.76339 -515.76339 0.088326598 0.0054829432 -0.021911419 0.28140827 -515.76339 0 1006800 -515.76339 -515.76339 0.00010795816 -0.00082953582 0.00088283198 0.00027057832 -515.76339 0 1006839 -515.76339 -515.76339 -1.0463047e-05 1.4086389e-06 -3.3611922e-06 -2.9436588e-05 -515.76339 0 Loop time of 0.847519 on 1 procs for 479 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.763167595 -515.763391092 -515.763391092 Force two-norm initial, final = 0.490459 2.77749e-08 Force max component initial, final = 0.392502 2.32447e-08 Final line search alpha, max atom move = 1 2.32447e-08 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74035 | 0.74035 | 0.74035 | 0.0 | 87.35 Neigh | 0.02445 | 0.02445 | 0.02445 | 0.0 | 2.88 Comm | 0.02052 | 0.02052 | 0.02052 | 0.0 | 2.42 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.06 Other | | 0.06155 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27907 ave 27907 max 27907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27907 Ave neighs/atom = 240.578 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 : 1006839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006839 -515.68684 -515.68684 40.447834 -541.44069 340.70367 322.08053 -515.68684 0 1006900 -515.68735 -515.68735 2.7026664 -10.355216 7.7585836 10.704632 -515.68735 0 1007000 -515.68736 -515.68736 -1.3529147 -0.44234581 -1.9215425 -1.6948557 -515.68736 0 1007100 -515.68736 -515.68736 -0.075909963 -0.063340971 -0.10193012 -0.062458797 -515.68736 0 1007200 -515.68736 -515.68736 0.010638991 0.012108688 0.012222981 0.0075853044 -515.68736 0 1007300 -515.68736 -515.68736 4.1028241e-05 -5.6315673e-05 0.00015761196 2.178844e-05 -515.68736 0 1007400 -515.68736 -515.68736 -3.097872e-06 -3.5590114e-06 -2.910654e-06 -2.8239505e-06 -515.68736 0 1007500 -515.68736 -515.68736 2.5030822e-09 -1.5644543e-08 -1.7210729e-08 4.0364519e-08 -515.68736 0 1007508 -515.68736 -515.68736 -1.2907811e-08 -3.3901354e-08 -4.2491009e-08 3.766893e-08 -515.68736 0 Loop time of 1.13553 on 1 procs for 669 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.6868361 -515.687359767 -515.687359767 Force two-norm initial, final = 0.574394 5.28458e-11 Force max component initial, final = 0.427581 3.3551e-11 Final line search alpha, max atom move = 1 3.3551e-11 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99781 | 0.99781 | 0.99781 | 0.0 | 87.87 Neigh | 0.026589 | 0.026589 | 0.026589 | 0.0 | 2.34 Comm | 0.027606 | 0.027606 | 0.027606 | 0.0 | 2.43 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.07 Other | | 0.08259 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27899 ave 27899 max 27899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27899 Ave neighs/atom = 240.509 Neighbor list builds = 36 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1007508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007508 -515.59161 -515.59161 82.775495 -531.23689 341.55384 438.00954 -515.59161 0 1007600 -515.59246 -515.59246 8.5196126 5.0422268 14.454511 6.0621 -515.59246 0 1007700 -515.59246 -515.59246 -0.024012709 -0.2500107 0.24252475 -0.064552176 -515.59246 0 1007800 -515.59246 -515.59246 -0.17981055 -0.25746833 -0.13515019 -0.14681313 -515.59246 0 1007900 -515.59246 -515.59246 0.001500852 -0.0001289157 0.0019242326 0.0027072391 -515.59246 0 1007934 -515.59246 -515.59246 -5.6364072e-05 -0.0013058112 0.0013203566 -0.00018363764 -515.59246 0 Loop time of 0.714006 on 1 procs for 426 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.591614324 -515.592460585 -515.592460585 Force two-norm initial, final = 0.620514 6.58368e-06 Force max component initial, final = 0.41954 1.27504e-06 Final line search alpha, max atom move = 1 1.27504e-06 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62184 | 0.62184 | 0.62184 | 0.0 | 87.09 Neigh | 0.02327 | 0.02327 | 0.02327 | 0.0 | 3.26 Comm | 0.017438 | 0.017438 | 0.017438 | 0.0 | 2.44 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.06 Other | | 0.05091 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27903 ave 27903 max 27903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27903 Ave neighs/atom = 240.543 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 : 1007934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007934 -515.48812 -515.48812 126.87751 -466.71738 323.4019 523.94803 -515.48812 0 1008000 -515.4892 -515.4892 -5.5799146 5.591578 -4.7134651 -17.617857 -515.4892 0 1008100 -515.48923 -515.48923 1.3408225 4.5903322 1.5053865 -2.0732511 -515.48923 0 1008200 -515.48923 -515.48923 0.081143384 -0.2118718 0.54036923 -0.085067274 -515.48923 0 1008300 -515.48923 -515.48923 0.00014057277 0.0059322905 -0.007285282 0.0017747098 -515.48923 0 1008367 -515.48923 -515.48923 0.0010746192 0.0010567494 0.0011180355 0.0010490726 -515.48923 0 Loop time of 0.748927 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 = -515.48812083 -515.48922715 -515.48922715 Force two-norm initial, final = 0.627391 2.17043e-06 Force max component initial, final = 0.413815 8.83009e-07 Final line search alpha, max atom move = 1 8.83009e-07 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6478 | 0.6478 | 0.6478 | 0.0 | 86.50 Neigh | 0.027999 | 0.027999 | 0.027999 | 0.0 | 3.74 Comm | 0.018599 | 0.018599 | 0.018599 | 0.0 | 2.48 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.07 Other | | 0.05389 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27927 ave 27927 max 27927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27927 Ave neighs/atom = 240.75 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 : 1008367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008367 -515.38658 -515.38658 168.03238 -359.73223 288.46548 575.36387 -515.38658 0 1008400 -515.38774 -515.38774 -69.299309 -157.63861 -11.96538 -38.293937 -515.38774 0 1008500 -515.38781 -515.38781 -0.75022546 3.0071471 -3.1035377 -2.1542859 -515.38781 0 1008600 -515.38781 -515.38781 -0.030749059 -0.23045464 0.73060561 -0.59239815 -515.38781 0 1008700 -515.38781 -515.38781 -0.0036270138 0.0088977607 -0.05369514 0.033916338 -515.38781 0 1008800 -515.38781 -515.38781 -6.576374e-05 -5.7201319e-05 -5.6745181e-05 -8.3344721e-05 -515.38781 0 1008900 -515.38781 -515.38781 7.3349216e-09 8.1157456e-09 8.4500568e-09 5.4389625e-09 -515.38781 0 1008905 -515.38781 -515.38781 -3.2872121e-09 -1.4221325e-08 -3.546639e-09 7.9063277e-09 -515.38781 0 Loop time of 0.937012 on 1 procs for 538 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.386579121 -515.387813312 -515.387813312 Force two-norm initial, final = 0.601462 2.05613e-11 Force max component initial, final = 0.454474 1.12368e-11 Final line search alpha, max atom move = 1 1.12368e-11 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81473 | 0.81473 | 0.81473 | 0.0 | 86.95 Neigh | 0.029726 | 0.029726 | 0.029726 | 0.0 | 3.17 Comm | 0.023142 | 0.023142 | 0.023142 | 0.0 | 2.47 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.06 Other | | 0.06867 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27943 ave 27943 max 27943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27943 Ave neighs/atom = 240.888 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 : 1008905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008905 -515.2958 -515.2958 195.86271 -234.60808 240.14125 582.05496 -515.2958 0 1009000 -515.29697 -515.29697 10.575038 12.714951 8.367991 10.642172 -515.29697 0 1009100 -515.29698 -515.29698 2.7187674 4.7055127 2.9937935 0.45699593 -515.29698 0 1009200 -515.29698 -515.29698 -0.8073653 -0.16433444 -1.133711 -1.1240505 -515.29698 0 1009300 -515.29698 -515.29698 0.099872085 -0.25184029 0.3623522 0.18910435 -515.29698 0 1009354 -515.29698 -515.29698 0.0026428819 -0.0037925109 0.003815833 0.0079053236 -515.29698 0 Loop time of 0.770253 on 1 procs for 449 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.295801931 -515.296979223 -515.296979223 Force two-norm initial, final = 0.549376 1.09174e-05 Force max component initial, final = 0.459828 6.24495e-06 Final line search alpha, max atom move = 1 6.24495e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65953 | 0.65953 | 0.65953 | 0.0 | 85.62 Neigh | 0.036105 | 0.036105 | 0.036105 | 0.0 | 4.69 Comm | 0.01943 | 0.01943 | 0.01943 | 0.0 | 2.52 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.01 Modify | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.06 Other | | 0.05459 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27959 ave 27959 max 27959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27959 Ave neighs/atom = 241.026 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 : 1009354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009354 -515.22252 -515.22252 197.66332 -127.92444 182.19414 538.72027 -515.22252 0 1009400 -515.22341 -515.22341 -5.0804348 8.5335246 -13.524491 -10.250338 -515.22341 0 1009500 -515.22345 -515.22345 -0.69826409 -0.9082736 -0.97287408 -0.21364458 -515.22345 0 1009600 -515.22345 -515.22345 -0.24865065 -0.1092166 0.0059975495 -0.6427329 -515.22345 0 1009700 -515.22345 -515.22345 0.0060636479 -0.06653657 0.22361113 -0.13888361 -515.22345 0 1009800 -515.22345 -515.22345 0.0069253502 -0.02077451 0.041614968 -6.4406762e-05 -515.22345 0 1009810 -515.22345 -515.22345 0.0037247167 0.0088540736 0.044028383 -0.041708307 -515.22345 0 Loop time of 0.798071 on 1 procs for 456 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.222520861 -515.223452385 -515.223452385 Force two-norm initial, final = 0.475946 6.48053e-05 Force max component initial, final = 0.425667 3.47943e-05 Final line search alpha, max atom move = 1 3.47943e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69011 | 0.69011 | 0.69011 | 0.0 | 86.47 Neigh | 0.02968 | 0.02968 | 0.02968 | 0.0 | 3.72 Comm | 0.019881 | 0.019881 | 0.019881 | 0.0 | 2.49 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.07 Other | | 0.05775 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27939 ave 27939 max 27939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27939 Ave neighs/atom = 240.853 Neighbor list builds = 47 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1009810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009810 -515.17123 -515.17123 172.33524 -53.005013 119.07243 450.93831 -515.17123 0 1009900 -515.1718 -515.1718 1.4509832 5.0319983 0.035557674 -0.71460643 -515.1718 0 1010000 -515.17181 -515.17181 -0.52508596 -3.2146394 1.5126938 0.12668765 -515.17181 0 1010100 -515.17181 -515.17181 0.17382244 0.30448051 0.066751832 0.15023498 -515.17181 0 1010200 -515.17181 -515.17181 0.04671182 0.089792316 0.031891155 0.01845199 -515.17181 0 1010300 -515.17181 -515.17181 -2.1314077e-07 6.5550599e-06 1.0602911e-05 -1.7797393e-05 -515.17181 0 1010400 -515.17181 -515.17181 1.0517503e-07 -1.6355868e-07 2.0318231e-08 4.5876554e-07 -515.17181 0 1010414 -515.17181 -515.17181 -3.6547064e-09 -2.2073014e-09 2.4675437e-09 -1.1224361e-08 -515.17181 0 Loop time of 1.07128 on 1 procs for 604 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.171230748 -515.171807105 -515.171807105 Force two-norm initial, final = 0.381197 1.59564e-11 Force max component initial, final = 0.356369 8.87023e-12 Final line search alpha, max atom move = 1 8.87023e-12 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93257 | 0.93257 | 0.93257 | 0.0 | 87.05 Neigh | 0.031788 | 0.031788 | 0.031788 | 0.0 | 2.97 Comm | 0.026271 | 0.026271 | 0.026271 | 0.0 | 2.45 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.07 Other | | 0.07977 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27941 ave 27941 max 27941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27941 Ave neighs/atom = 240.871 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 : 1010414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010414 -515.14427 -515.14427 124.29185 -9.0484639 53.892172 328.03184 -515.14427 0 1010500 -515.14451 -515.14451 -0.31455656 6.8012802 -2.6166909 -5.128259 -515.14451 0 1010600 -515.14451 -515.14451 -1.0528005 -0.06738856 -1.8323575 -1.2586555 -515.14451 0 1010700 -515.14451 -515.14451 -0.5069136 -1.0939671 -0.085356807 -0.34141686 -515.14451 0 1010800 -515.14451 -515.14451 -0.0028066658 -0.0006762796 0.019156883 -0.026900601 -515.14451 0 1010900 -515.14451 -515.14451 0.0001586204 -0.00027685359 0.0012931714 -0.00054045662 -515.14451 0 1010985 -515.14451 -515.14451 -3.7129181e-06 -4.6176877e-06 -2.8602759e-06 -3.6607906e-06 -515.14451 0 Loop time of 0.977184 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 = -515.144270007 -515.144511809 -515.144511809 Force two-norm initial, final = 0.26742 5.72188e-09 Force max component initial, final = 0.259278 3.65023e-09 Final line search alpha, max atom move = 1 3.65023e-09 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85778 | 0.85778 | 0.85778 | 0.0 | 87.78 Neigh | 0.022733 | 0.022733 | 0.022733 | 0.0 | 2.33 Comm | 0.023926 | 0.023926 | 0.023926 | 0.0 | 2.45 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.01 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.07 Other | | 0.07189 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27929 ave 27929 max 27929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27929 Ave neighs/atom = 240.767 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1010985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010985 -515.14233 -515.14233 58.229165 7.8734793 -11.679424 178.49344 -515.14233 0 1011000 -515.14236 -515.14236 -5.7120383 -12.788953 -3.6651047 -0.68205742 -515.14236 0 1011100 -515.14238 -515.14238 -0.31303677 -1.869737 1.4888018 -0.55817515 -515.14238 0 1011200 -515.14238 -515.14238 0.065557437 0.040603147 0.14462764 0.011441522 -515.14238 0 1011300 -515.14238 -515.14238 0.0077040985 -0.0040509398 0.010903141 0.016260095 -515.14238 0 1011400 -515.14238 -515.14238 5.0674663e-07 -1.1304425e-07 -6.3666533e-07 2.2699495e-06 -515.14238 0 1011439 -515.14238 -515.14238 -1.9280882e-07 -1.8225934e-06 -1.0190307e-06 2.2631977e-06 -515.14238 0 Loop time of 0.750008 on 1 procs for 454 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.142325558 -515.14237561 -515.14237561 Force two-norm initial, final = 0.142952 2.52545e-09 Force max component initial, final = 0.141097 1.78899e-09 Final line search alpha, max atom move = 1 1.78899e-09 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66478 | 0.66478 | 0.66478 | 0.0 | 88.64 Neigh | 0.011241 | 0.011241 | 0.011241 | 0.0 | 1.50 Comm | 0.017992 | 0.017992 | 0.017992 | 0.0 | 2.40 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.07 Other | | 0.05534 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27923 ave 27923 max 27923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27923 Ave neighs/atom = 240.716 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 : 1011439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011439 -515.16492 -515.16492 -9.6581375 26.943117 -74.521734 18.604204 -515.16492 0 1011500 -515.165 -515.165 -4.6746612 -5.0458913 -7.2075847 -1.7705076 -515.165 0 1011600 -515.165 -515.165 -0.27687728 1.4289715 0.17510541 -2.4347088 -515.165 0 1011700 -515.165 -515.165 -1.077246 -0.93589234 -1.9980722 -0.29777344 -515.165 0 1011800 -515.165 -515.165 -0.00094398593 0.077873624 -0.12520517 0.04449959 -515.165 0 1011894 -515.165 -515.165 0.024845148 0.016269586 0.033754227 0.024511632 -515.165 0 Loop time of 0.775862 on 1 procs for 455 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.164923501 -515.164997842 -515.164997842 Force two-norm initial, final = 0.0803343 3.55692e-05 Force max component initial, final = 0.0589113 2.66838e-05 Final line search alpha, max atom move = 1 2.66838e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68913 | 0.68913 | 0.68913 | 0.0 | 88.82 Neigh | 0.0096512 | 0.0096512 | 0.0096512 | 0.0 | 1.24 Comm | 0.018593 | 0.018593 | 0.018593 | 0.0 | 2.40 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.08 Other | | 0.0578 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1011894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011894 -515.21051 -515.21051 -66.783522 66.306485 -133.58091 -133.07614 -515.21051 0 1011900 -515.21074 -515.21074 21.123395 24.777191 14.989471 23.603523 -515.21074 0 1012000 -515.2108 -515.2108 0.26471199 7.1790489 -3.1155584 -3.2693545 -515.2108 0 1012100 -515.2108 -515.2108 0.31020763 0.03504444 0.36411837 0.53146007 -515.2108 0 1012200 -515.2108 -515.2108 0.0017915789 0.0054152172 0.0020230981 -0.0020635786 -515.2108 0 1012300 -515.2108 -515.2108 0.00083863374 0.00083783431 0.0008589638 0.00081910312 -515.2108 0 1012340 -515.2108 -515.2108 8.2245063e-07 1.2822336e-05 -1.149494e-05 1.1399559e-06 -515.2108 0 Loop time of 0.75249 on 1 procs for 446 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.210512154 -515.210802578 -515.210802578 Force two-norm initial, final = 0.179496 1.37239e-08 Force max component initial, final = 0.105597 1.01352e-08 Final line search alpha, max atom move = 1 1.01352e-08 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65928 | 0.65928 | 0.65928 | 0.0 | 87.61 Neigh | 0.018666 | 0.018666 | 0.018666 | 0.0 | 2.48 Comm | 0.018358 | 0.018358 | 0.018358 | 0.0 | 2.44 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.07 Other | | 0.0555 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27951 ave 27951 max 27951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27951 Ave neighs/atom = 240.957 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 : 1012340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012340 -515.27611 -515.27611 -105.26654 133.87777 -188.62736 -261.05004 -515.27611 0 1012400 -515.27669 -515.27669 0.73795122 11.690856 -1.2971776 -8.1798243 -515.27669 0 1012500 -515.2767 -515.2767 -3.9814172 -1.7655424 -3.3927371 -6.7859722 -515.2767 0 1012600 -515.2767 -515.2767 3.497463 5.6729711 5.5720073 -0.75258947 -515.2767 0 1012700 -515.2767 -515.2767 -0.032722695 0.12684531 -0.19804348 -0.026969914 -515.2767 0 1012800 -515.2767 -515.2767 -5.6873121e-05 -8.3496252e-05 7.4407823e-05 -0.00016153093 -515.2767 0 1012900 -515.2767 -515.2767 -3.8804064e-05 -5.5151858e-05 -1.1143294e-05 -5.0117039e-05 -515.2767 0 1013000 -515.2767 -515.2767 8.066888e-09 5.9875702e-09 -1.7362664e-08 3.5575758e-08 -515.2767 0 1013011 -515.2767 -515.2767 -1.226039e-08 -1.0012098e-08 -4.6937916e-09 -2.2075281e-08 -515.2767 0 Loop time of 1.15382 on 1 procs for 671 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.276105489 -515.276699274 -515.276699274 Force two-norm initial, final = 0.29871 2.15311e-11 Force max component initial, final = 0.206347 1.74494e-11 Final line search alpha, max atom move = 1 1.74494e-11 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.001 | 1.001 | 1.001 | 0.0 | 86.76 Neigh | 0.038838 | 0.038838 | 0.038838 | 0.0 | 3.37 Comm | 0.028499 | 0.028499 | 0.028499 | 0.0 | 2.47 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.01 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.07 Other | | 0.0845 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27981 ave 27981 max 27981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27981 Ave neighs/atom = 241.216 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 : 1013011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013011 -515.35706 -515.35706 -120.82297 231.31872 -237.89739 -355.89024 -515.35706 0 1013100 -515.3579 -515.3579 -9.6420418 -31.713617 5.8049999 -3.0175085 -515.3579 0 1013200 -515.35792 -515.35792 1.1559569 1.227376 2.6014716 -0.36097688 -515.35792 0 1013300 -515.35792 -515.35792 -0.26092466 -1.9839564 1.4094466 -0.20826421 -515.35792 0 1013400 -515.35792 -515.35792 -0.0085124681 0.0049453804 -0.13054735 0.10006457 -515.35792 0 1013500 -515.35792 -515.35792 -0.0048462096 -0.0040142472 0.0042253545 -0.014749736 -515.35792 0 1013600 -515.35792 -515.35792 0.00058343421 0.00040903491 0.00035715377 0.00098411396 -515.35792 0 1013700 -515.35792 -515.35792 -0.00093520421 -0.00061708145 -0.0010014292 -0.0011871019 -515.35792 0 1013800 -515.35792 -515.35792 -6.7721798e-09 -1.221694e-09 8.3600906e-09 -2.7454936e-08 -515.35792 0 1013900 -515.35792 -515.35792 -7.7297181e-08 -6.6340148e-08 -6.5286576e-08 -1.0026482e-07 -515.35792 0 1013939 -515.35792 -515.35792 -1.2619808e-10 2.0467212e-09 8.5661882e-09 -1.0991504e-08 -515.35792 0 Loop time of 1.5551 on 1 procs for 928 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.357058331 -515.357915942 -515.357915942 Force two-norm initial, final = 0.407156 1.68451e-11 Force max component initial, final = 0.281281 8.68745e-12 Final line search alpha, max atom move = 1 8.68745e-12 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3528 | 1.3528 | 1.3528 | 0.0 | 86.99 Neigh | 0.049123 | 0.049123 | 0.049123 | 0.0 | 3.16 Comm | 0.038925 | 0.038925 | 0.038925 | 0.0 | 2.50 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.0010278 | 0.0010278 | 0.0010278 | 0.0 | 0.07 Other | | 0.113 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27973 ave 27973 max 27973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27973 Ave neighs/atom = 241.147 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 : 1013939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013939 -515.44686 -515.44686 -120.15792 332.40015 -279.31294 -413.56096 -515.44686 0 1014000 -515.44784 -515.44784 5.2680455 2.5727714 4.3439672 8.887398 -515.44784 0 1014100 -515.44786 -515.44786 -0.45044561 -0.79308239 -0.2271809 -0.33107355 -515.44786 0 1014200 -515.44786 -515.44786 -0.028216923 -0.57823206 0.76065488 -0.26707358 -515.44786 0 1014300 -515.44786 -515.44786 -0.27570387 -0.26317243 -0.3037618 -0.26017737 -515.44786 0 1014400 -515.44786 -515.44786 0.0092476185 0.0015301333 0.039814259 -0.013601537 -515.44786 0 1014500 -515.44786 -515.44786 6.2259613e-05 -0.00032529572 0.00031502525 0.00019704931 -515.44786 0 1014560 -515.44786 -515.44786 3.7780408e-05 4.7313666e-05 2.3834133e-05 4.2193424e-05 -515.44786 0 Loop time of 1.05256 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 = -515.446863837 -515.447855908 -515.447855908 Force two-norm initial, final = 0.494155 7.55055e-08 Force max component initial, final = 0.326819 3.73791e-08 Final line search alpha, max atom move = 1 3.73791e-08 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9284 | 0.9284 | 0.9284 | 0.0 | 88.20 Neigh | 0.019781 | 0.019781 | 0.019781 | 0.0 | 1.88 Comm | 0.025453 | 0.025453 | 0.025453 | 0.0 | 2.42 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.07 Other | | 0.07803 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27985 ave 27985 max 27985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27985 Ave neighs/atom = 241.25 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 : 1014560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014560 -515.53718 -515.53718 -105.35608 418.94966 -309.20614 -425.81177 -515.53718 0 1014600 -515.53805 -515.53805 33.706523 86.100438 -21.926646 36.945777 -515.53805 0 1014700 -515.53812 -515.53812 0.91141678 -1.5052306 2.5482732 1.6912078 -515.53812 0 1014800 -515.53812 -515.53812 0.26251068 0.67261112 0.087137541 0.02778337 -515.53812 0 1014900 -515.53812 -515.53812 0.03576281 -0.060518578 0.14165519 0.026151815 -515.53812 0 1015000 -515.53812 -515.53812 -0.0001876974 -0.00019531757 -0.00024499579 -0.00012277886 -515.53812 0 1015100 -515.53812 -515.53812 -2.4489159e-08 2.3551017e-08 8.4319629e-09 -1.0545046e-07 -515.53812 0 1015175 -515.53812 -515.53812 -3.2567935e-10 -3.3372264e-09 -8.5168923e-09 1.0877081e-08 -515.53812 0 Loop time of 1.07445 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 = -515.537178582 -515.538123741 -515.538123741 Force two-norm initial, final = 0.547973 2.07571e-11 Force max component initial, final = 0.336455 8.59514e-12 Final line search alpha, max atom move = 1 8.59514e-12 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91148 | 0.91148 | 0.91148 | 0.0 | 84.83 Neigh | 0.057783 | 0.057783 | 0.057783 | 0.0 | 5.38 Comm | 0.027502 | 0.027502 | 0.027502 | 0.0 | 2.56 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.07 Other | | 0.0768 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27993 ave 27993 max 27993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27993 Ave neighs/atom = 241.319 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 : 1015175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015175 -515.61831 -515.61831 -78.570248 476.36827 -323.95529 -388.12372 -515.61831 0 1015200 -515.61898 -515.61898 49.529686 21.415124 58.736835 68.437098 -515.61898 0 1015300 -515.61904 -515.61904 -15.877287 -28.401093 -16.496335 -2.7344339 -515.61904 0 1015400 -515.61904 -515.61904 -1.1106476 -1.286312 -1.1407464 -0.90488431 -515.61904 0 1015500 -515.61904 -515.61904 0.6588486 0.51736242 0.75586138 0.703322 -515.61904 0 1015600 -515.61904 -515.61904 0.0029874592 -0.02232303 0.034393947 -0.0031085395 -515.61904 0 1015700 -515.61904 -515.61904 0.00013211068 0.00014416907 0.00015846652 9.3696446e-05 -515.61904 0 1015800 -515.61904 -515.61904 -1.1056469e-08 2.8717394e-07 -2.7636313e-07 -4.3980212e-08 -515.61904 0 1015844 -515.61904 -515.61904 3.5775027e-09 2.3279111e-09 2.0712862e-09 6.3333108e-09 -515.61904 0 Loop time of 1.12427 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 = -515.618313861 -515.619042962 -515.619042962 Force two-norm initial, final = 0.560339 2.10182e-11 Force max component initial, final = 0.376359 5.01228e-12 Final line search alpha, max atom move = 1 5.01228e-12 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98241 | 0.98241 | 0.98241 | 0.0 | 87.38 Neigh | 0.031271 | 0.031271 | 0.031271 | 0.0 | 2.78 Comm | 0.027658 | 0.027658 | 0.027658 | 0.0 | 2.46 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.07 Other | | 0.08196 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28009 ave 28009 max 28009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28009 Ave neighs/atom = 241.457 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 : 1015844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015844 -515.68011 -515.68011 -43.767819 491.57356 -320.97881 -301.8982 -515.68011 0 1015900 -515.68052 -515.68052 -17.130564 -22.921545 -26.812502 -1.6576446 -515.68052 0 1016000 -515.68054 -515.68054 1.184924 -0.06047389 1.6742265 1.9410194 -515.68054 0 1016100 -515.68054 -515.68054 0.072665611 0.90836579 -0.37512924 -0.31523972 -515.68054 0 1016200 -515.68054 -515.68054 -0.33702619 0.060676571 -1.236819 0.1650639 -515.68054 0 1016300 -515.68054 -515.68054 -0.022932612 -0.014690141 -0.033904609 -0.020203086 -515.68054 0 1016400 -515.68054 -515.68054 -0.00020561461 -0.00038875557 -0.0001802822 -4.7806066e-05 -515.68054 0 1016433 -515.68054 -515.68054 9.445588e-06 2.4166416e-05 -3.3584312e-05 3.775466e-05 -515.68054 0 Loop time of 1.03071 on 1 procs for 589 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.680111896 -515.68053583 -515.68053583 Force two-norm initial, final = 0.527683 8.43722e-08 Force max component initial, final = 0.388337 2.9828e-08 Final line search alpha, max atom move = 1 2.9828e-08 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87616 | 0.87616 | 0.87616 | 0.0 | 85.01 Neigh | 0.052729 | 0.052729 | 0.052729 | 0.0 | 5.12 Comm | 0.026635 | 0.026635 | 0.026635 | 0.0 | 2.58 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.06 Other | | 0.07437 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27982 ave 27982 max 27982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27982 Ave neighs/atom = 241.224 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1016433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016433 -515.71307 -515.71307 -5.2982991 457.05849 -299.349 -173.60438 -515.71307 0 1016500 -515.71322 -515.71322 -14.202219 -26.390662 -9.7347858 -6.4812088 -515.71322 0 1016600 -515.71323 -515.71323 -0.36393893 -0.37987877 -0.82165318 0.10971517 -515.71323 0 1016700 -515.71323 -515.71323 -0.27705092 -0.8380981 0.16389113 -0.15694578 -515.71323 0 1016800 -515.71323 -515.71323 -0.00026679453 -0.001669258 0.0017122048 -0.00084333041 -515.71323 0 1016900 -515.71323 -515.71323 -7.2363163e-05 -5.9633937e-05 -6.3680321e-05 -9.3775232e-05 -515.71323 0 1016930 -515.71323 -515.71323 7.1938736e-05 7.9047296e-05 9.6467678e-05 4.0301233e-05 -515.71323 0 Loop time of 0.834624 on 1 procs for 497 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.713071897 -515.713226422 -515.713226422 Force two-norm initial, final = 0.454466 1.03638e-07 Force max component initial, final = 0.36105 7.62149e-08 Final line search alpha, max atom move = 1 7.62149e-08 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73195 | 0.73195 | 0.73195 | 0.0 | 87.70 Neigh | 0.01952 | 0.01952 | 0.01952 | 0.0 | 2.34 Comm | 0.02032 | 0.02032 | 0.02032 | 0.0 | 2.43 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.07 Other | | 0.06215 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27978 ave 27978 max 27978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27978 Ave neighs/atom = 241.19 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 : 1016930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016930 -515.70953 -515.70953 33.444218 373.59804 -260.08699 -13.178396 -515.70953 0 1017000 -515.70959 -515.70959 -0.42241106 -1.5083 -0.93693329 1.1780001 -515.70959 0 1017100 -515.70959 -515.70959 -0.20632545 -1.4534952 -0.18446664 1.0189855 -515.70959 0 1017200 -515.70959 -515.70959 0.031204843 0.63383141 -0.1820683 -0.35814858 -515.70959 0 1017300 -515.70959 -515.70959 -0.055714287 -0.047957 -0.064865559 -0.054320303 -515.70959 0 1017400 -515.70959 -515.70959 -0.0022883849 -0.0023032888 -0.003994748 -0.00056711788 -515.70959 0 1017485 -515.70959 -515.70959 -3.7417756e-06 0.00013455271 -8.6119849e-05 -5.9658184e-05 -515.70959 0 Loop time of 0.908222 on 1 procs for 555 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.709534658 -515.709591358 -515.709591358 Force two-norm initial, final = 0.360483 1.45172e-07 Force max component initial, final = 0.295115 1.06271e-07 Final line search alpha, max atom move = 1 1.06271e-07 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81764 | 0.81764 | 0.81764 | 0.0 | 90.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021163 | 0.021163 | 0.021163 | 0.0 | 2.33 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 0.07 Other | | 0.06868 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27962 ave 27962 max 27962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27962 Ave neighs/atom = 241.052 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 : 1017485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017485 -515.66473 -515.66473 69.934504 249.77548 -207.42489 167.45293 -515.66473 0 1017500 -515.66495 -515.66495 -10.344612 -42.407335 -11.610353 22.983852 -515.66495 0 1017600 -515.66498 -515.66498 -0.21649745 -0.34307795 -0.50236695 0.19595256 -515.66498 0 1017700 -515.66498 -515.66498 3.1201995 3.2089528 2.6732093 3.4784363 -515.66498 0 1017800 -515.66498 -515.66498 0.11297278 0.089042164 0.074076833 0.17579934 -515.66498 0 1017900 -515.66498 -515.66498 0.057865843 -0.11536443 0.2552137 0.033748258 -515.66498 0 1017956 -515.66498 -515.66498 0.014937147 0.0045511244 0.013817259 0.026443057 -515.66498 0 Loop time of 0.790199 on 1 procs for 471 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.664734071 -515.664976949 -515.664976949 Force two-norm initial, final = 0.298431 2.40845e-05 Force max component initial, final = 0.197308 2.08883e-05 Final line search alpha, max atom move = 1 2.08883e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69293 | 0.69293 | 0.69293 | 0.0 | 87.69 Neigh | 0.01893 | 0.01893 | 0.01893 | 0.0 | 2.40 Comm | 0.019533 | 0.019533 | 0.019533 | 0.0 | 2.47 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.06 Other | | 0.05817 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27947 ave 27947 max 27947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27947 Ave neighs/atom = 240.922 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 : 1017956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017956 -515.57759 -515.57759 102.03341 99.993906 -149.8499 355.95624 -515.57759 0 1018000 -515.57833 -515.57833 -19.307861 -22.084454 -27.491663 -8.3474658 -515.57833 0 1018100 -515.57836 -515.57836 0.15778197 -0.14997841 1.1805776 -0.5572533 -515.57836 0 1018200 -515.57836 -515.57836 0.12941039 -0.019730215 0.39101825 0.016943137 -515.57836 0 1018300 -515.57836 -515.57836 0.040082243 0.026075004 0.083843458 0.010328268 -515.57836 0 1018400 -515.57836 -515.57836 -3.8256218e-05 -0.0010863583 0.00058227793 0.00038931168 -515.57836 0 1018500 -515.57836 -515.57836 -9.7108244e-05 -0.00010850022 -9.0640085e-05 -9.2184429e-05 -515.57836 0 1018544 -515.57836 -515.57836 -9.0552977e-06 -1.0053253e-05 -8.5405849e-06 -8.5720549e-06 -515.57836 0 Loop time of 0.987537 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 = -515.57758909 -515.578362011 -515.578362011 Force two-norm initial, final = 0.342365 1.24702e-08 Force max component initial, final = 0.281201 7.94268e-09 Final line search alpha, max atom move = 1 7.94268e-09 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85004 | 0.85004 | 0.85004 | 0.0 | 86.08 Neigh | 0.040158 | 0.040158 | 0.040158 | 0.0 | 4.07 Comm | 0.024922 | 0.024922 | 0.024922 | 0.0 | 2.52 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.06 Other | | 0.07166 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27944 ave 27944 max 27944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27944 Ave neighs/atom = 240.897 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 : 1018544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018544 -515.45105 -515.45105 133.88214 -50.984537 -91.69693 544.32788 -515.45105 0 1018600 -515.45267 -515.45267 -9.0444856 -13.996758 -15.438792 2.3020932 -515.45267 0 1018700 -515.4527 -515.4527 -1.0872729 2.3098041 -0.90997799 -4.6616447 -515.4527 0 1018800 -515.4527 -515.4527 -0.11587857 0.066572391 0.017957696 -0.4321658 -515.4527 0 1018900 -515.4527 -515.4527 0.006023536 -0.010153342 -0.011791177 0.040015127 -515.4527 0 1018975 -515.4527 -515.4527 -0.0020211949 -0.0012131413 -0.0026764702 -0.0021739733 -515.4527 0 Loop time of 0.739092 on 1 procs for 431 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.451048731 -515.452700141 -515.452700141 Force two-norm initial, final = 0.47727 6.63087e-06 Force max component initial, final = 0.430053 2.11489e-06 Final line search alpha, max atom move = 1 2.11489e-06 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63105 | 0.63105 | 0.63105 | 0.0 | 85.38 Neigh | 0.034598 | 0.034598 | 0.034598 | 0.0 | 4.68 Comm | 0.018771 | 0.018771 | 0.018771 | 0.0 | 2.54 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.07 Other | | 0.05406 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27936 ave 27936 max 27936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27936 Ave neighs/atom = 240.828 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 : 1018975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018975 -515.29192 -515.29192 170.50425 -177.04213 -35.730733 724.28563 -515.29192 0 1019000 -515.29452 -515.29452 -2.7893077 22.587871 -15.143479 -15.812316 -515.29452 0 1019100 -515.29474 -515.29474 0.47001867 2.0491201 -1.5427308 0.90366662 -515.29474 0 1019200 -515.29475 -515.29475 0.67198586 2.540237 1.4659373 -1.9902167 -515.29475 0 1019300 -515.29475 -515.29475 0.035838779 0.38037076 -0.3951183 0.12226387 -515.29475 0 1019400 -515.29475 -515.29475 -0.013160911 0.016319898 -0.0080928053 -0.047709827 -515.29475 0 1019500 -515.29475 -515.29475 -0.0019987 -0.0068752818 -0.0046475413 0.005526723 -515.29475 0 1019600 -515.29475 -515.29475 -0.001043388 -0.0010702281 0.0032365667 -0.0052965025 -515.29475 0 1019700 -515.29475 -515.29475 2.9411905e-05 3.3451579e-05 2.4941424e-05 2.9842714e-05 -515.29475 0 1019800 -515.29475 -515.29475 -1.4483657e-09 -1.2555971e-08 -6.8043905e-09 1.5015265e-08 -515.29475 0 1019841 -515.29475 -515.29475 1.5956104e-08 3.1062865e-08 2.9854612e-09 1.3819985e-08 -515.29475 0 Loop time of 1.50157 on 1 procs for 866 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.291922922 -515.294745825 -515.294745825 Force two-norm initial, final = 0.636863 2.91669e-11 Force max component initial, final = 0.572314 2.4554e-11 Final line search alpha, max atom move = 1 2.4554e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3056 | 1.3056 | 1.3056 | 0.0 | 86.95 Neigh | 0.045309 | 0.045309 | 0.045309 | 0.0 | 3.02 Comm | 0.037324 | 0.037324 | 0.037324 | 0.0 | 2.49 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.02 Modify | 0.0010114 | 0.0010114 | 0.0010114 | 0.0 | 0.07 Other | | 0.112 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27936 ave 27936 max 27936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27936 Ave neighs/atom = 240.828 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 : 1019841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019841 -515.11021 -515.11021 212.86196 -258.55655 14.104998 883.03744 -515.11021 0 1019900 -515.11427 -515.11427 -15.904032 -35.343733 19.277424 -31.645787 -515.11427 0 1020000 -515.11436 -515.11436 -0.35303642 -0.77583094 1.6390438 -1.9223221 -515.11436 0 1020100 -515.11437 -515.11437 0.55208955 0.90013604 -0.0062666576 0.76239926 -515.11437 0 1020200 -515.11437 -515.11437 0.091609686 0.8928791 -0.21113238 -0.40691766 -515.11437 0 1020300 -515.11437 -515.11437 -0.00025605323 -0.00059379554 0.0015963024 -0.0017706666 -515.11437 0 1020400 -515.11437 -515.11437 -5.2034991e-05 -6.3752741e-05 2.7637685e-05 -0.00011998992 -515.11437 0 1020500 -515.11437 -515.11437 -2.168305e-05 -2.8558584e-05 -9.00888e-06 -2.7481685e-05 -515.11437 0 1020600 -515.11437 -515.11437 -5.9068572e-07 -6.9278288e-07 -5.8058751e-07 -4.9868677e-07 -515.11437 0 1020696 -515.11437 -515.11437 -2.873291e-10 3.1867565e-09 2.6426256e-10 -4.3130063e-09 -515.11437 0 Loop time of 1.45845 on 1 procs for 855 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.110208557 -515.114365235 -515.114365235 Force two-norm initial, final = 0.779925 7.35719e-12 Force max component initial, final = 0.6979 3.40835e-12 Final line search alpha, max atom move = 1 3.40835e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2629 | 1.2629 | 1.2629 | 0.0 | 86.59 Neigh | 0.050426 | 0.050426 | 0.050426 | 0.0 | 3.46 Comm | 0.03649 | 0.03649 | 0.03649 | 0.0 | 2.50 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00099635 | 0.00099635 | 0.00099635 | 0.0 | 0.07 Other | | 0.1075 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27936 ave 27936 max 27936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27936 Ave neighs/atom = 240.828 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 : 1020696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020696 -514.918 -514.918 262.84839 -280.7078 55.17891 1014.074 -514.918 0 1020700 -514.92115 -514.92115 -1167.9481 -1138.6545 -1440.9963 -924.1936 -514.92115 0 1020800 -514.92348 -514.92348 -19.843291 6.8579151 -35.738094 -30.649695 -514.92348 0 1020900 -514.9235 -514.9235 -15.81167 -16.496004 -18.932719 -12.006286 -514.9235 0 1021000 -514.9235 -514.9235 0.17381931 0.47908219 -0.13405674 0.17643249 -514.9235 0 1021002 -514.9235 -514.9235 0.080122393 0.1385539 0.092063065 0.0097502175 -514.9235 0 Loop time of 0.548656 on 1 procs for 306 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.918002476 -514.923504569 -514.923504569 Force two-norm initial, final = 0.889238 0.000163908 Force max component initial, final = 0.801689 0.000109599 Final line search alpha, max atom move = 1 0.000109599 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4466 | 0.4466 | 0.4466 | 0.0 | 81.40 Neigh | 0.049057 | 0.049057 | 0.049057 | 0.0 | 8.94 Comm | 0.015075 | 0.015075 | 0.015075 | 0.0 | 2.75 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.06 Other | | 0.03743 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27928 ave 27928 max 27928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27928 Ave neighs/atom = 240.759 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 : 1021002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021002 -514.99371 -514.99371 -158.46279 -62.122823 95.722315 -508.98786 -514.99371 0 1021100 -514.99471 -514.99471 -0.13428491 0.50356609 -0.96592999 0.059509175 -514.99471 0 1021200 -514.99472 -514.99472 -3.1521727 -3.0615193 -0.23993075 -6.155068 -514.99472 0 1021300 -514.99472 -514.99472 -0.56690892 -1.3674581 1.1782908 -1.5115595 -514.99472 0 1021400 -514.99472 -514.99472 -0.11610019 0.014785899 -0.29706314 -0.06602334 -514.99472 0 1021500 -514.99472 -514.99472 -0.069454996 -0.24150069 0.096853526 -0.063717824 -514.99472 0 1021600 -514.99472 -514.99472 -0.050505636 0.1653715 -0.020253652 -0.29663476 -514.99472 0 1021700 -514.99472 -514.99472 -0.076585874 -0.05728247 -0.15472542 -0.017749728 -514.99472 0 1021796 -514.99472 -514.99472 1.8092547e-05 -0.00016048207 -0.00034625982 0.00056101953 -514.99472 0 Loop time of 1.30418 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 = -514.993713544 -514.994718065 -514.994718065 Force two-norm initial, final = 0.429262 6.78853e-07 Force max component initial, final = 0.402539 4.43706e-07 Final line search alpha, max atom move = 1 4.43706e-07 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.15 | 1.15 | 1.15 | 0.0 | 88.17 Neigh | 0.025442 | 0.025442 | 0.025442 | 0.0 | 1.95 Comm | 0.031647 | 0.031647 | 0.031647 | 0.0 | 2.43 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.0008924 | 0.0008924 | 0.0008924 | 0.0 | 0.07 Other | | 0.09606 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27932 ave 27932 max 27932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27932 Ave neighs/atom = 240.793 Neighbor list builds = 37 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1021796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021796 -514.8064 -514.8064 281.39461 -276.64729 85.303635 1035.5275 -514.8064 0 1021800 -514.80927 -514.80927 -1426.9464 -1472.2483 -1897.5428 -911.04813 -514.80927 0 1021900 -514.81205 -514.81205 -49.453406 -90.752224 -23.77081 -33.837182 -514.81205 0 1022000 -514.81207 -514.81207 2.6350881 1.5424437 6.211913 0.15090779 -514.81207 0 1022100 -514.81207 -514.81207 -0.22883471 -0.059669953 -0.73937426 0.11254008 -514.81207 0 1022200 -514.81207 -514.81207 0.0057131739 0.014636784 0.0079304832 -0.0054277454 -514.81207 0 1022300 -514.81207 -514.81207 1.2733407e-05 0.00031301052 -0.0004647228 0.00018991249 -514.81207 0 1022350 -514.81207 -514.81207 0.00017554494 9.8052751e-05 0.00028186984 0.00014671222 -514.81207 0 Loop time of 0.972484 on 1 procs for 554 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.806396542 -514.812067828 -514.812067828 Force two-norm initial, final = 0.903673 2.63909e-07 Force max component initial, final = 0.818805 2.22951e-07 Final line search alpha, max atom move = 1 2.22951e-07 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82722 | 0.82722 | 0.82722 | 0.0 | 85.06 Neigh | 0.048783 | 0.048783 | 0.048783 | 0.0 | 5.02 Comm | 0.025139 | 0.025139 | 0.025139 | 0.0 | 2.59 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.07 Other | | 0.07049 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27916 ave 27916 max 27916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27916 Ave neighs/atom = 240.655 Neighbor list builds = 75 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1022350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022350 -514.63448 -514.63448 335.17833 -186.71544 104.06332 1088.1871 -514.63448 0 1022400 -514.64061 -514.64061 -16.452052 8.5584727 -51.489382 -6.4252472 -514.64061 0 1022500 -514.64083 -514.64083 -0.91278783 0.11367556 1.0447611 -3.8968002 -514.64083 0 1022600 -514.64083 -514.64083 -4.4996109 -2.2485497 -4.2294714 -7.0208116 -514.64083 0 1022700 -514.64083 -514.64083 1.0731074 1.0812258 1.2939855 0.84411077 -514.64083 0 1022800 -514.64083 -514.64083 -0.00043965083 -0.0096624624 -0.073646283 0.081989793 -514.64083 0 1022900 -514.64083 -514.64083 -3.1262466e-06 0.00017809772 6.6803129e-05 -0.00025427959 -514.64083 0 1022965 -514.64083 -514.64083 1.2431011e-06 -3.028559e-05 -6.8079242e-05 0.00010209414 -514.64083 0 Loop time of 1.12106 on 1 procs for 615 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.6344793 -514.640833931 -514.640833931 Force two-norm initial, final = 0.929786 1.02679e-07 Force max component initial, final = 0.860807 8.07591e-08 Final line search alpha, max atom move = 1 8.07591e-08 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94272 | 0.94272 | 0.94272 | 0.0 | 84.09 Neigh | 0.064891 | 0.064891 | 0.064891 | 0.0 | 5.79 Comm | 0.029921 | 0.029921 | 0.029921 | 0.0 | 2.67 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 0.07 Other | | 0.08265 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27892 ave 27892 max 27892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27892 Ave neighs/atom = 240.448 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 : 1022965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022965 -514.48465 -514.48465 365.56191 -79.319637 105.72789 1070.2775 -514.48465 0 1023000 -514.49025 -514.49025 -41.280993 69.78786 -55.473212 -138.15763 -514.49025 0 1023100 -514.49097 -514.49097 -0.16195374 0.10777328 -0.20273338 -0.39090112 -514.49097 0 1023200 -514.49097 -514.49097 -1.182183 0.71538741 -2.1698864 -2.0920499 -514.49097 0 1023300 -514.49097 -514.49097 -1.0529553 -1.8641689 -0.9030605 -0.3916364 -514.49097 0 1023400 -514.49097 -514.49097 -1.2628924 -0.23517243 -0.67445104 -2.8790537 -514.49097 0 1023500 -514.49097 -514.49097 0.046215746 0.12288756 0.095563054 -0.07980338 -514.49097 0 1023600 -514.49097 -514.49097 -0.014693848 0.0096950334 0.056242837 -0.11001941 -514.49097 0 1023700 -514.49097 -514.49097 -0.0036860901 0.0087236222 0.033059091 -0.052840983 -514.49097 0 1023777 -514.49097 -514.49097 0.00088294783 0.0018796944 -0.00020373868 0.00097288773 -514.49097 0 Loop time of 1.37306 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 = -514.484646835 -514.49097483 -514.49097483 Force two-norm initial, final = 0.901979 1.69285e-06 Force max component initial, final = 0.847082 1.48865e-06 Final line search alpha, max atom move = 1 1.48865e-06 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1838 | 1.1838 | 1.1838 | 0.0 | 86.22 Neigh | 0.053966 | 0.053966 | 0.053966 | 0.0 | 3.93 Comm | 0.034598 | 0.034598 | 0.034598 | 0.0 | 2.52 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.02 Modify | 0.00092101 | 0.00092101 | 0.00092101 | 0.0 | 0.07 Other | | 0.09951 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27873 ave 27873 max 27873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27873 Ave neighs/atom = 240.284 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 : 1023777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023777 -514.36341 -514.36341 363.9941 20.035693 92.318235 979.62838 -514.36341 0 1023800 -514.36786 -514.36786 -29.081304 -44.632788 28.970989 -71.582113 -514.36786 0 1023900 -514.36888 -514.36888 -24.45879 10.522332 -31.446784 -52.451919 -514.36888 0 1024000 -514.36889 -514.36889 1.8410332 2.013256 2.4844792 1.0253645 -514.36889 0 1024100 -514.3689 -514.3689 4.3245189 6.5704523 4.5352733 1.8678311 -514.3689 0 1024200 -514.3689 -514.3689 0.55225662 0.79303994 0.53657061 0.32715932 -514.3689 0 1024300 -514.3689 -514.3689 -0.022598369 -0.20172386 0.020789325 0.11313942 -514.3689 0 1024400 -514.3689 -514.3689 0.01443627 0.013850554 0.0053744592 0.024083797 -514.3689 0 1024500 -514.3689 -514.3689 -4.5919352e-05 -0.00015621785 -0.00015886255 0.00017732234 -514.3689 0 1024561 -514.3689 -514.3689 1.006905e-08 -1.4341994e-08 -1.8360834e-07 2.2815748e-07 -514.3689 0 Loop time of 1.31991 on 1 procs for 784 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.363406717 -514.368898866 -514.368898866 Force two-norm initial, final = 0.820961 4.89102e-10 Force max component initial, final = 0.775797 1.80695e-10 Final line search alpha, max atom move = 1 1.80695e-10 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1339 | 1.1339 | 1.1339 | 0.0 | 85.91 Neigh | 0.05687 | 0.05687 | 0.05687 | 0.0 | 4.31 Comm | 0.033331 | 0.033331 | 0.033331 | 0.0 | 2.53 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.02 Modify | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 0.07 Other | | 0.09474 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27840 ave 27840 max 27840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27840 Ave neighs/atom = 240 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 : 1024561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024561 -514.27325 -514.27325 326.64286 88.2932 69.409058 822.22631 -514.27325 0 1024600 -514.27695 -514.27695 -37.043808 7.1722768 -1.5576144 -116.74609 -514.27695 0 1024700 -514.27725 -514.27725 -3.5303673 2.236975 14.317392 -27.145469 -514.27725 0 1024800 -514.27725 -514.27725 0.69386704 -0.38554054 -0.090618806 2.5577605 -514.27725 0 1024900 -514.27725 -514.27725 0.0005873687 0.0023864391 -0.006739782 0.0061154489 -514.27725 0 1024951 -514.27725 -514.27725 -0.003191401 -0.003546485 -0.0038960692 -0.0021316486 -514.27725 0 Loop time of 0.716257 on 1 procs for 390 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.273248021 -514.277250015 -514.277250015 Force two-norm initial, final = 0.690192 4.52645e-06 Force max component initial, final = 0.651545 3.08903e-06 Final line search alpha, max atom move = 1 3.08903e-06 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58973 | 0.58973 | 0.58973 | 0.0 | 82.33 Neigh | 0.0563 | 0.0563 | 0.0563 | 0.0 | 7.86 Comm | 0.019127 | 0.019127 | 0.019127 | 0.0 | 2.67 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.07 Other | | 0.05047 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27812 ave 27812 max 27812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27812 Ave neighs/atom = 239.759 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 : 1024951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024951 -514.2136 -514.2136 255.01415 109.82147 44.509166 610.7118 -514.2136 0 1025000 -514.21565 -514.21565 -10.947641 11.459284 -131.20094 86.898734 -514.21565 0 1025100 -514.21585 -514.21585 -2.8340294 2.6210427 -2.6420743 -8.4810567 -514.21585 0 1025200 -514.21586 -514.21586 0.20174548 2.2870948 -1.9021276 0.22026931 -514.21586 0 1025300 -514.21586 -514.21586 0.17451037 -0.50307803 1.3114535 -0.28484434 -514.21586 0 1025400 -514.21586 -514.21586 -0.095184526 0.056606888 0.28273591 -0.62489638 -514.21586 0 1025500 -514.21586 -514.21586 -0.075905946 -0.073961311 -0.10953944 -0.044217091 -514.21586 0 1025600 -514.21586 -514.21586 -0.0011162505 -0.00089789871 -0.00056474993 -0.001886103 -514.21586 0 1025700 -514.21586 -514.21586 -0.00012527058 -9.9856802e-05 -0.00010150308 -0.00017445185 -514.21586 0 1025800 -514.21586 -514.21586 1.5190175e-07 -3.6957161e-10 1.9352084e-07 2.6255398e-07 -514.21586 0 1025900 -514.21586 -514.21586 4.2397402e-10 -7.2856278e-10 2.1614876e-09 -1.6100279e-10 -514.21586 0 1025922 -514.21586 -514.21586 -1.4942759e-09 -9.7270442e-10 -1.9724832e-09 -1.5376401e-09 -514.21586 0 Loop time of 1.65514 on 1 procs for 971 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.213595585 -514.21585774 -514.21585774 Force two-norm initial, final = 0.515756 3.13965e-12 Force max component initial, final = 0.484211 1.56462e-12 Final line search alpha, max atom move = 1 1.56462e-12 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4464 | 1.4464 | 1.4464 | 0.0 | 87.39 Neigh | 0.045186 | 0.045186 | 0.045186 | 0.0 | 2.73 Comm | 0.040781 | 0.040781 | 0.040781 | 0.0 | 2.46 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.02 Modify | 0.001133 | 0.001133 | 0.001133 | 0.0 | 0.07 Other | | 0.1214 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5519 ave 5519 max 5519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27841 ave 27841 max 27841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27841 Ave neighs/atom = 240.009 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 : 1025922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025922 -514.18255 -514.18255 157.79562 88.704622 21.609651 363.07259 -514.18255 0 1026000 -514.18334 -514.18334 14.996698 27.622724 11.239569 6.1277994 -514.18334 0 1026100 -514.18335 -514.18335 2.2475599 -2.4767024 1.6666572 7.5527249 -514.18335 0 1026200 -514.18335 -514.18335 0.70189451 1.0489188 0.45866252 0.5981022 -514.18335 0 1026284 -514.18335 -514.18335 0.0010662483 -0.0029241866 -0.0039296344 0.010052566 -514.18335 0 Loop time of 0.646676 on 1 procs for 362 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 = -514.182545615 -514.183349418 -514.183349418 Force two-norm initial, final = 0.30919 9.16859e-06 Force max component initial, final = 0.287996 7.97421e-06 Final line search alpha, max atom move = 1 7.97421e-06 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54622 | 0.54622 | 0.54622 | 0.0 | 84.47 Neigh | 0.037075 | 0.037075 | 0.037075 | 0.0 | 5.73 Comm | 0.016634 | 0.016634 | 0.016634 | 0.0 | 2.57 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.07 Other | | 0.04626 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27792 ave 27792 max 27792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27792 Ave neighs/atom = 239.586 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 : 1026284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026284 -514.17831 -514.17831 40.570898 29.700314 -2.7084499 94.720829 -514.17831 0 1026300 -514.17836 -514.17836 -6.9960621 11.107839 -5.8209388 -26.275087 -514.17836 0 1026400 -514.17838 -514.17838 -11.722979 -22.863688 -9.7990417 -2.5062072 -514.17838 0 1026500 -514.17838 -514.17838 -4.2230216 -2.4600254 -5.8269614 -4.3820779 -514.17838 0 1026600 -514.17838 -514.17838 0.020938956 0.070343233 0.0074807889 -0.015007153 -514.17838 0 1026700 -514.17838 -514.17838 -0.00014207544 -0.0061433761 -0.010181198 0.015898348 -514.17838 0 1026723 -514.17838 -514.17838 2.3298777e-05 0.0012192054 -0.00048841818 -0.00066089087 -514.17838 0 Loop time of 0.751273 on 1 procs for 439 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.178311596 -514.178383187 -514.178383187 Force two-norm initial, final = 0.0824728 1.21674e-06 Force max component initial, final = 0.0751549 9.67408e-07 Final line search alpha, max atom move = 1 9.67408e-07 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64945 | 0.64945 | 0.64945 | 0.0 | 86.45 Neigh | 0.028668 | 0.028668 | 0.028668 | 0.0 | 3.82 Comm | 0.018612 | 0.018612 | 0.018612 | 0.0 | 2.48 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.06 Other | | 0.05394 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27772 ave 27772 max 27772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27772 Ave neighs/atom = 239.414 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 : 1026723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026723 -514.20018 -514.20018 -81.367818 -41.65503 -27.170677 -175.27775 -514.20018 0 1026800 -514.20047 -514.20047 -4.8809528 -5.8843428 -8.6557075 -0.10280801 -514.20047 0 1026900 -514.20048 -514.20048 -4.7597837 -1.7179157 -8.0142616 -4.5471739 -514.20048 0 1027000 -514.20048 -514.20048 0.16968833 -0.37366281 0.075949462 0.80677834 -514.20048 0 1027100 -514.20048 -514.20048 0.006682879 0.022092122 0.0036754465 -0.0057189319 -514.20048 0 1027200 -514.20048 -514.20048 0.00014286332 0.0011575116 -0.0006085277 -0.00012039397 -514.20048 0 1027300 -514.20048 -514.20048 -1.0226926e-07 5.1734294e-07 -4.3716073e-07 -3.8699e-07 -514.20048 0 1027337 -514.20048 -514.20048 -1.6814362e-08 2.0004037e-08 -6.8300386e-08 -2.1467366e-09 -514.20048 0 Loop time of 1.04902 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 = -514.200184244 -514.200478116 -514.200478116 Force two-norm initial, final = 0.155417 9.47527e-11 Force max component initial, final = 0.13908 5.41874e-11 Final line search alpha, max atom move = 1 5.41874e-11 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91517 | 0.91517 | 0.91517 | 0.0 | 87.24 Neigh | 0.031369 | 0.031369 | 0.031369 | 0.0 | 2.99 Comm | 0.025551 | 0.025551 | 0.025551 | 0.0 | 2.44 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.07 Other | | 0.07605 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27794 ave 27794 max 27794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27794 Ave neighs/atom = 239.603 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1027337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027337 -514.24883 -514.24883 -191.69348 -94.865024 -49.382425 -430.833 -514.24883 0 1027400 -514.25009 -514.25009 54.855928 40.010897 60.041408 64.51548 -514.25009 0 1027500 -514.2502 -514.2502 0.20612231 -6.5348758 -9.5310753 16.684318 -514.2502 0 1027600 -514.2502 -514.2502 0.053024189 0.014291805 -0.45867058 0.60345134 -514.2502 0 1027700 -514.2502 -514.2502 0.01454677 0.013752093 0.012282417 0.017605799 -514.2502 0 1027800 -514.2502 -514.2502 9.1638077e-06 2.2501626e-05 -7.125087e-06 1.2114884e-05 -514.2502 0 1027900 -514.2502 -514.2502 3.7289909e-08 9.3572629e-08 1.2417654e-06 -1.2234683e-06 -514.2502 0 1027981 -514.2502 -514.2502 4.4329276e-09 4.7486956e-09 4.0241891e-09 4.5258982e-09 -514.2502 0 Loop time of 1.13104 on 1 procs for 644 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.248831155 -514.250199967 -514.250199967 Force two-norm initial, final = 0.372348 2.01738e-11 Force max component initial, final = 0.341809 4.26019e-12 Final line search alpha, max atom move = 1 4.26019e-12 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97111 | 0.97111 | 0.97111 | 0.0 | 85.86 Neigh | 0.048698 | 0.048698 | 0.048698 | 0.0 | 4.31 Comm | 0.028406 | 0.028406 | 0.028406 | 0.0 | 2.51 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.01 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.07 Other | | 0.08192 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27839 ave 27839 max 27839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27839 Ave neighs/atom = 239.991 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 : 1027981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027981 -514.32571 -514.32571 -285.04789 -114.97314 -71.09339 -669.07713 -514.32571 0 1028000 -514.32795 -514.32795 161.95448 283.24651 77.747854 124.86908 -514.32795 0 1028100 -514.32871 -514.32871 -2.3226412 3.196942 3.4057545 -13.57062 -514.32871 0 1028200 -514.32872 -514.32872 -0.57595912 -9.1472964 8.3764588 -0.9570398 -514.32872 0 1028300 -514.32872 -514.32872 -0.7326171 0.40341675 -1.5097394 -1.0915286 -514.32872 0 1028400 -514.32872 -514.32872 0.10091007 -0.041149995 0.41200336 -0.06812316 -514.32872 0 1028500 -514.32872 -514.32872 0.047023725 -0.1280555 0.24234195 0.02678473 -514.32872 0 1028600 -514.32872 -514.32872 -0.042755964 -0.097365165 -0.038754836 0.0078521109 -514.32872 0 1028700 -514.32872 -514.32872 -8.522063e-05 0.0021483832 -0.0023585446 -4.5500448e-05 -514.32872 0 1028800 -514.32872 -514.32872 -3.6361782e-05 0.00010293383 -0.0002423651 3.0345927e-05 -514.32872 0 1028837 -514.32872 -514.32872 2.9310785e-07 -2.1870898e-06 -1.9671669e-06 5.0335802e-06 -514.32872 0 Loop time of 1.49089 on 1 procs for 856 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.325712572 -514.328719826 -514.328719826 Force two-norm initial, final = 0.570841 9.55976e-09 Force max component initial, final = 0.530645 3.99185e-09 Final line search alpha, max atom move = 1 3.99185e-09 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2872 | 1.2872 | 1.2872 | 0.0 | 86.34 Neigh | 0.058031 | 0.058031 | 0.058031 | 0.0 | 3.89 Comm | 0.037103 | 0.037103 | 0.037103 | 0.0 | 2.49 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.01 Modify | 0.00099421 | 0.00099421 | 0.00099421 | 0.0 | 0.07 Other | | 0.1073 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27864 ave 27864 max 27864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27864 Ave neighs/atom = 240.207 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1028837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028837 -514.43233 -514.43233 -359.8812 -98.448845 -94.167258 -887.0275 -514.43233 0 1028900 -514.43684 -514.43684 -66.675201 -58.312835 -34.094877 -107.61789 -514.43684 0 1029000 -514.43716 -514.43716 3.3698034 0.85682919 4.0335195 5.2190615 -514.43716 0 1029100 -514.43717 -514.43717 2.055249 3.7715988 2.0769826 0.31716563 -514.43717 0 1029200 -514.43717 -514.43717 -0.40785397 -0.18120456 -0.4399233 -0.60243406 -514.43717 0 1029300 -514.43717 -514.43717 -0.33849174 -0.19056722 -0.48621495 -0.33869305 -514.43717 0 1029355 -514.43717 -514.43717 0.010633081 0.0059625337 0.03774213 -0.01180542 -514.43717 0 Loop time of 0.933445 on 1 procs for 518 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.432327874 -514.437169429 -514.437169429 Force two-norm initial, final = 0.749108 5.75776e-05 Force max component initial, final = 0.703163 2.99022e-05 Final line search alpha, max atom move = 1 2.99022e-05 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77878 | 0.77878 | 0.77878 | 0.0 | 83.43 Neigh | 0.064479 | 0.064479 | 0.064479 | 0.0 | 6.91 Comm | 0.024307 | 0.024307 | 0.024307 | 0.0 | 2.60 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.06 Other | | 0.06515 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27871 ave 27871 max 27871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27871 Ave neighs/atom = 240.267 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 : 1029355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029355 -514.56883 -514.56883 -408.25225 -45.628602 -112.94801 -1066.1801 -514.56883 0 1029400 -514.57479 -514.57479 -32.789257 -62.815055 -70.473557 34.920842 -514.57479 0 1029500 -514.57521 -514.57521 -1.0279976 -11.356769 1.9981303 6.2746456 -514.57521 0 1029600 -514.57521 -514.57521 2.0671838 4.1766279 1.0461206 0.97880305 -514.57521 0 1029700 -514.57521 -514.57521 2.4134736 3.2572886 2.3725442 1.610588 -514.57521 0 1029800 -514.57522 -514.57522 0.49874116 -0.32091182 0.0062477274 1.8108876 -514.57522 0 1029900 -514.57522 -514.57522 0.14112695 -0.21125879 0.52025239 0.11438724 -514.57522 0 1030000 -514.57522 -514.57522 0.087621596 0.24328792 0.044671584 -0.025094717 -514.57522 0 1030100 -514.57522 -514.57522 0.00053133835 0.020783235 -0.0090355601 -0.010153659 -514.57522 0 1030200 -514.57522 -514.57522 0.00038553084 0.00050239797 0.00035161334 0.00030258121 -514.57522 0 1030250 -514.57522 -514.57522 5.003575e-05 6.8953177e-05 6.7690792e-05 1.3463281e-05 -514.57522 0 Loop time of 1.60246 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 = -514.568831175 -514.575216408 -514.575216408 Force two-norm initial, final = 0.894451 7.74692e-08 Force max component initial, final = 0.844691 5.45951e-08 Final line search alpha, max atom move = 1 5.45951e-08 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3773 | 1.3773 | 1.3773 | 0.0 | 85.95 Neigh | 0.067217 | 0.067217 | 0.067217 | 0.0 | 4.19 Comm | 0.040316 | 0.040316 | 0.040316 | 0.0 | 2.52 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.02 Modify | 0.0010302 | 0.0010302 | 0.0010302 | 0.0 | 0.06 Other | | 0.1163 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27910 ave 27910 max 27910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27910 Ave neighs/atom = 240.603 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 : 1030250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030250 -514.73219 -514.73219 -422.66273 37.475997 -120.98227 -1184.4819 -514.73219 0 1030300 -514.73892 -514.73892 42.65051 33.669534 -66.097326 160.37932 -514.73892 0 1030400 -514.73939 -514.73939 -4.1879332 -6.0281075 2.3762628 -8.9119549 -514.73939 0 1030500 -514.73939 -514.73939 -0.77792786 -0.6587825 -1.0835163 -0.59148483 -514.73939 0 1030600 -514.73939 -514.73939 -0.46383423 -0.33880653 0.088255142 -1.1409513 -514.73939 0 1030700 -514.73939 -514.73939 0.015092597 0.12548626 -0.07074926 -0.0094592118 -514.73939 0 1030800 -514.73939 -514.73939 0.01279084 0.010162298 0.01322536 0.014984863 -514.73939 0 1030819 -514.73939 -514.73939 -0.0011118045 -0.0032886762 0.00415235 -0.0041990872 -514.73939 0 Loop time of 0.988744 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 = -514.732194144 -514.739388151 -514.739388151 Force two-norm initial, final = 0.991732 6.55131e-06 Force max component initial, final = 0.937836 3.32472e-06 Final line search alpha, max atom move = 1 3.32472e-06 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83834 | 0.83834 | 0.83834 | 0.0 | 84.79 Neigh | 0.05579 | 0.05579 | 0.05579 | 0.0 | 5.64 Comm | 0.025155 | 0.025155 | 0.025155 | 0.0 | 2.54 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.07 Other | | 0.06865 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27926 ave 27926 max 27926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27926 Ave neighs/atom = 240.741 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 : 1030819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030819 -514.91521 -514.91521 -401.20717 135.60635 -113.12037 -1226.1075 -514.91521 0 1030900 -514.92213 -514.92213 -7.2964224 -10.036483 -19.209447 7.3566622 -514.92213 0 1031000 -514.92228 -514.92228 -2.5596183 -1.1582673 -4.7323768 -1.7882109 -514.92228 0 1031100 -514.92228 -514.92228 -0.81263554 -1.0722442 -0.67049349 -0.69516888 -514.92228 0 1031200 -514.92228 -514.92228 0.56135092 5.2034779 -3.0210956 -0.49832956 -514.92228 0 1031300 -514.92228 -514.92228 -0.24539075 -0.37635663 -0.23119857 -0.12861704 -514.92228 0 1031400 -514.92228 -514.92228 0.010454554 0.012320791 -0.039721807 0.05876468 -514.92228 0 1031408 -514.92228 -514.92228 -0.025969829 -0.06698244 -0.072589846 0.061662798 -514.92228 0 Loop time of 1.04165 on 1 procs for 589 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.915205494 -514.922282021 -514.922282021 Force two-norm initial, final = 1.03024 9.30061e-05 Force max component initial, final = 0.970216 5.74143e-05 Final line search alpha, max atom move = 1 5.74143e-05 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87053 | 0.87053 | 0.87053 | 0.0 | 83.57 Neigh | 0.071754 | 0.071754 | 0.071754 | 0.0 | 6.89 Comm | 0.026859 | 0.026859 | 0.026859 | 0.0 | 2.58 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.06 Other | | 0.07168 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27926 ave 27926 max 27926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27926 Ave neighs/atom = 240.741 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 : 1031408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031408 -515.10682 -515.10682 -353.58503 219.36484 -90.056097 -1190.0638 -515.10682 0 1031500 -515.11288 -515.11288 -32.690746 -1.6813576 -51.844599 -44.546282 -515.11288 0 1031600 -515.11301 -515.11301 0.12703772 1.8635922 -7.7265244 6.2440454 -515.11301 0 1031700 -515.11301 -515.11301 3.4473824 1.8129042 7.2393557 1.2898874 -515.11301 0 1031800 -515.11302 -515.11302 2.2900686 2.0959776 2.7037896 2.0704385 -515.11302 0 1031900 -515.11302 -515.11302 0.087018403 0.017923146 -0.26814206 0.51127412 -515.11302 0 1032000 -515.11302 -515.11302 -0.0045319956 -0.08794512 -0.099895399 0.17424453 -515.11302 0 1032100 -515.11302 -515.11302 -0.015698616 -0.19942116 -0.096714864 0.24904017 -515.11302 0 1032200 -515.11302 -515.11302 2.0997028e-05 -0.00019203406 -0.00056080391 0.00081582904 -515.11302 0 1032300 -515.11302 -515.11302 1.4437568e-06 -6.2526351e-06 9.5916198e-06 9.9228572e-07 -515.11302 0 1032400 -515.11302 -515.11302 -1.6187115e-09 8.8581732e-08 5.3619334e-08 -1.470572e-07 -515.11302 0 1032473 -515.11302 -515.11302 1.3833479e-08 2.0762454e-08 1.0279136e-08 1.0458847e-08 -515.11302 0 Loop time of 1.87076 on 1 procs for 1065 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.106824355 -515.113015327 -515.113015327 Force two-norm initial, final = 1.00825 2.14579e-11 Force max component initial, final = 0.941204 1.64107e-11 Final line search alpha, max atom move = 1 1.64107e-11 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5967 | 1.5967 | 1.5967 | 0.0 | 85.35 Neigh | 0.093743 | 0.093743 | 0.093743 | 0.0 | 5.01 Comm | 0.046919 | 0.046919 | 0.046919 | 0.0 | 2.51 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.01 Modify | 0.0011892 | 0.0011892 | 0.0011892 | 0.0 | 0.06 Other | | 0.1319 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27932 ave 27932 max 27932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27932 Ave neighs/atom = 240.793 Neighbor list builds = 126 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 : 1032473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032473 -515.29395 -515.29395 -299.71769 254.62254 -59.730113 -1094.0455 -515.29395 0 1032500 -515.29831 -515.29831 137.74872 305.53774 201.44658 -93.738147 -515.29831 0 1032600 -515.29884 -515.29884 -12.189096 -2.2206973 -9.4599952 -24.886594 -515.29884 0 1032700 -515.29885 -515.29885 1.3520167 -4.4848878 7.597505 0.94343306 -515.29885 0 1032800 -515.29886 -515.29886 -0.012831567 -0.013331183 0.022194119 -0.047357638 -515.29886 0 1032900 -515.29886 -515.29886 3.8778432e-05 0.00064398665 0.0013669038 -0.0018945552 -515.29886 0 1032958 -515.29886 -515.29886 -2.5905783e-06 -2.6019228e-06 -2.7245258e-06 -2.4452862e-06 -515.29886 0 Loop time of 0.867373 on 1 procs for 485 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.293953935 -515.298855363 -515.298855363 Force two-norm initial, final = 0.933791 4.84767e-09 Force max component initial, final = 0.8649 2.15332e-09 Final line search alpha, max atom move = 1 2.15332e-09 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70979 | 0.70979 | 0.70979 | 0.0 | 81.83 Neigh | 0.075066 | 0.075066 | 0.075066 | 0.0 | 8.65 Comm | 0.023356 | 0.023356 | 0.023356 | 0.0 | 2.69 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.06 Other | | 0.0585 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27932 ave 27932 max 27932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27932 Ave neighs/atom = 240.793 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 : 1032958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032958 -515.46352 -515.46352 -247.98657 230.3421 -23.168193 -951.13362 -515.46352 0 1033000 -515.46674 -515.46674 -34.76608 -25.86632 5.5322647 -83.964185 -515.46674 0 1033100 -515.467 -515.467 6.8445586 5.7956112 -4.487877 19.225942 -515.467 0 1033200 -515.46701 -515.46701 2.8029769 -1.8056476 8.5177926 1.6967857 -515.46701 0 1033300 -515.46701 -515.46701 0.042763658 -0.55076983 3.2095609 -2.5305001 -515.46701 0 1033400 -515.46701 -515.46701 0.00068962911 -0.048261332 0.066735472 -0.016405253 -515.46701 0 1033428 -515.46701 -515.46701 0.009671594 0.019105041 0.004362346 0.0055473954 -515.46701 0 Loop time of 0.880564 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 = -515.463523456 -515.467009582 -515.467009582 Force two-norm initial, final = 0.812122 4.00573e-05 Force max component initial, final = 0.751676 1.5092e-05 Final line search alpha, max atom move = 1 1.5092e-05 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7145 | 0.7145 | 0.7145 | 0.0 | 81.14 Neigh | 0.082381 | 0.082381 | 0.082381 | 0.0 | 9.36 Comm | 0.023595 | 0.023595 | 0.023595 | 0.0 | 2.68 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.06 Other | | 0.05939 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27916 ave 27916 max 27916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27916 Ave neighs/atom = 240.655 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 : 1033428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033428 -515.6039 -515.6039 -199.63417 150.28597 20.825107 -770.01358 -515.6039 0 1033500 -515.60597 -515.60597 30.802954 87.234865 -9.7128677 14.886865 -515.60597 0 1033600 -515.60605 -515.60605 -4.1997312 -4.4181762 8.2675456 -16.448563 -515.60605 0 1033700 -515.60605 -515.60605 2.497783 4.4666445 -0.64178033 3.668485 -515.60605 0 1033800 -515.60605 -515.60605 0.0098599718 -0.10162753 -0.011451208 0.14265866 -515.60605 0 1033900 -515.60605 -515.60605 0.041277098 0.042188382 0.041042854 0.040600059 -515.60605 0 1034000 -515.60605 -515.60605 0.00047156594 0.0025556554 -0.0017640753 0.00062311771 -515.60605 0 1034005 -515.60605 -515.60605 -7.4561367e-05 -0.00034183948 0.00016910389 -5.0948513e-05 -515.60605 0 Loop time of 1.03884 on 1 procs for 577 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.603898102 -515.606053441 -515.606053441 Force two-norm initial, final = 0.651082 5.35172e-07 Force max component initial, final = 0.608391 2.70002e-07 Final line search alpha, max atom move = 1 2.70002e-07 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86091 | 0.86091 | 0.86091 | 0.0 | 82.87 Neigh | 0.078607 | 0.078607 | 0.078607 | 0.0 | 7.57 Comm | 0.027435 | 0.027435 | 0.027435 | 0.0 | 2.64 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00065136 | 0.00065136 | 0.00065136 | 0.0 | 0.06 Other | | 0.0711 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27921 ave 27921 max 27921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27921 Ave neighs/atom = 240.698 Neighbor list builds = 110 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 : 1034005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034005 -515.70609 -515.70609 -155.55205 26.155645 70.828341 -563.64013 -515.70609 0 1034100 -515.70716 -515.70716 13.805595 72.639966 -20.015352 -11.207831 -515.70716 0 1034200 -515.70717 -515.70717 0.098658405 0.57043738 0.24724567 -0.52170783 -515.70717 0 1034300 -515.70717 -515.70717 -0.66285371 -0.32664408 -0.97236446 -0.68955259 -515.70717 0 1034400 -515.70717 -515.70717 -0.058065626 -0.053310108 -0.12570357 0.0048167948 -515.70717 0 1034500 -515.70717 -515.70717 -0.00048322402 -0.0007914045 3.3187457e-05 -0.000691455 -515.70717 0 1034577 -515.70717 -515.70717 3.1093002e-06 -1.2110047e-05 2.7300472e-05 -5.8625242e-06 -515.70717 0 Loop time of 1.00385 on 1 procs for 572 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 = -515.706086866 -515.707173109 -515.707173109 Force two-norm initial, final = 0.471361 2.41806e-08 Force max component initial, final = 0.445257 2.15633e-08 Final line search alpha, max atom move = 1 2.15633e-08 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87141 | 0.87141 | 0.87141 | 0.0 | 86.81 Neigh | 0.033437 | 0.033437 | 0.033437 | 0.0 | 3.33 Comm | 0.024906 | 0.024906 | 0.024906 | 0.0 | 2.48 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.07 Other | | 0.07321 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27908 ave 27908 max 27908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27908 Ave neighs/atom = 240.586 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1034577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034577 -515.76471 -515.76471 -115.02903 -122.67739 124.11766 -346.52736 -515.76471 0 1034600 -515.76504 -515.76504 -44.484644 -46.003907 -53.082196 -34.36783 -515.76504 0 1034700 -515.76509 -515.76509 0.20631172 0.49577432 0.90920992 -0.78604908 -515.76509 0 1034800 -515.76509 -515.76509 0.045256719 -0.10095532 0.20762889 0.029096582 -515.76509 0 1034895 -515.76509 -515.76509 -0.02563878 -0.014945395 -0.029762839 -0.032208106 -515.76509 0 Loop time of 0.556075 on 1 procs for 318 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.764707554 -515.765090645 -515.765090645 Force two-norm initial, final = 0.317734 3.797e-05 Force max component initial, final = 0.273712 2.54413e-05 Final line search alpha, max atom move = 1 2.54413e-05 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47397 | 0.47397 | 0.47397 | 0.0 | 85.23 Neigh | 0.028833 | 0.028833 | 0.028833 | 0.0 | 5.19 Comm | 0.014179 | 0.014179 | 0.014179 | 0.0 | 2.55 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00035954 | 0.00035954 | 0.00035954 | 0.0 | 0.06 Other | | 0.03865 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27929 ave 27929 max 27929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27929 Ave neighs/atom = 240.767 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 : 1034895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034895 -515.77847 -515.77847 -75.234061 -271.68963 177.95584 -131.96839 -515.77847 0 1034900 -515.77852 -515.77852 -18.317585 -54.149136 -3.6336054 2.829986 -515.77852 0 1035000 -515.77854 -515.77854 0.625235 0.98885483 0.35856838 0.52828181 -515.77854 0 1035100 -515.77854 -515.77854 0.13880055 0.20869438 0.11296913 0.094738142 -515.77854 0 1035200 -515.77854 -515.77854 0.062909638 0.005917585 0.10973364 0.073077686 -515.77854 0 1035300 -515.77854 -515.77854 0.00715708 0.0062313082 0.0082171888 0.0070227431 -515.77854 0 1035371 -515.77854 -515.77854 -2.7447487e-05 0.00018950736 -0.00035236121 8.0511387e-05 -515.77854 0 Loop time of 0.772224 on 1 procs for 476 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.778473946 -515.778541718 -515.778541718 Force two-norm initial, final = 0.278309 4.16239e-07 Force max component initial, final = 0.214582 2.78256e-07 Final line search alpha, max atom move = 1 2.78256e-07 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68562 | 0.68562 | 0.68562 | 0.0 | 88.78 Neigh | 0.012949 | 0.012949 | 0.012949 | 0.0 | 1.68 Comm | 0.018183 | 0.018183 | 0.018183 | 0.0 | 2.35 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 0.07 Other | | 0.05482 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27953 ave 27953 max 27953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27953 Ave neighs/atom = 240.974 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 : 1035371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035371 -515.75017 -515.75017 -33.79184 -397.60999 227.988 68.246471 -515.75017 0 1035400 -515.75026 -515.75026 -2.1841577 5.5687345 -7.4559761 -4.6652314 -515.75026 0 1035500 -515.75026 -515.75026 1.5463057 1.5678071 1.7716226 1.2994873 -515.75026 0 1035600 -515.75026 -515.75026 0.23196383 0.45235941 0.18323952 0.060292554 -515.75026 0 1035700 -515.75026 -515.75026 0.057332307 0.33488202 0.21852412 -0.38140922 -515.75026 0 1035800 -515.75026 -515.75026 -0.0038283939 0.014135238 -0.15195399 0.12633357 -515.75026 0 1035900 -515.75026 -515.75026 -3.8203622e-05 -0.00014822653 0.00014474128 -0.00011112562 -515.75026 0 1036000 -515.75026 -515.75026 -4.5570081e-07 -2.16202e-05 1.3065477e-05 7.1876201e-06 -515.75026 0 1036100 -515.75026 -515.75026 1.391384e-07 -1.316487e-06 -2.2034849e-06 3.937387e-06 -515.75026 0 1036137 -515.75026 -515.75026 1.2526361e-07 2.8862092e-07 -2.0656257e-07 2.9373249e-07 -515.75026 0 Loop time of 1.27787 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 = -515.750170903 -515.750262821 -515.750262821 Force two-norm initial, final = 0.367785 3.65501e-10 Force max component initial, final = 0.314021 2.31969e-10 Final line search alpha, max atom move = 1 2.31969e-10 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1481 | 1.1481 | 1.1481 | 0.0 | 89.85 Neigh | 0.004112 | 0.004112 | 0.004112 | 0.0 | 0.32 Comm | 0.029507 | 0.029507 | 0.029507 | 0.0 | 2.31 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.00087667 | 0.00087667 | 0.00087667 | 0.0 | 0.07 Other | | 0.09505 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27943 ave 27943 max 27943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27943 Ave neighs/atom = 240.888 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 : 1036137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036137 -515.68609 -515.68609 7.9712357 -485.63515 266.07091 243.47795 -515.68609 0 1036200 -515.68644 -515.68644 2.5125007 2.9524547 1.8268777 2.7581696 -515.68644 0 1036300 -515.68645 -515.68645 -0.29072399 -0.017695912 0.062239095 -0.91671515 -515.68645 0 1036400 -515.68645 -515.68645 -0.0028038001 0.0063230923 -0.016386756 0.0016522633 -515.68645 0 1036500 -515.68645 -515.68645 0.0051081957 0.0057360552 0.0056256699 0.0039628621 -515.68645 0 1036600 -515.68645 -515.68645 -2.5624289e-07 5.6757788e-07 -1.5720556e-06 2.357491e-07 -515.68645 0 1036658 -515.68645 -515.68645 -5.391458e-10 -5.7392907e-09 1.5724835e-09 2.5493698e-09 -515.68645 0 Loop time of 0.89281 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 = -515.686090775 -515.686445595 -515.686445595 Force two-norm initial, final = 0.484842 1.06692e-11 Force max component initial, final = 0.383535 4.53381e-12 Final line search alpha, max atom move = 1 4.53381e-12 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79408 | 0.79408 | 0.79408 | 0.0 | 88.94 Neigh | 0.0097837 | 0.0097837 | 0.0097837 | 0.0 | 1.10 Comm | 0.021041 | 0.021041 | 0.021041 | 0.0 | 2.36 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.07 Other | | 0.06713 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27931 ave 27931 max 27931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27931 Ave neighs/atom = 240.784 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 : 1036658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036658 -515.5951 -515.5951 50.401897 -524.42237 287.70785 387.92021 -515.5951 0 1036700 -515.5958 -515.5958 14.901262 18.341315 25.390562 0.97190919 -515.5958 0 1036800 -515.59583 -515.59583 -2.5994237 0.55256037 -5.0790148 -3.2718166 -515.59583 0 1036900 -515.59583 -515.59583 0.091793423 -1.3822838 1.7793144 -0.1216503 -515.59583 0 1037000 -515.59583 -515.59583 0.23727768 0.52330219 -0.41854435 0.6070752 -515.59583 0 1037100 -515.59583 -515.59583 -0.071405836 0.034198966 -0.12323458 -0.12518189 -515.59583 0 1037175 -515.59583 -515.59583 0.0014463356 0.00011811232 0.0049633818 -0.00074248739 -515.59583 0 Loop time of 0.883861 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 = -515.595101287 -515.595833195 -515.595833195 Force two-norm initial, final = 0.57589 4.02497e-06 Force max component initial, final = 0.414176 3.91958e-06 Final line search alpha, max atom move = 1 3.91958e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75776 | 0.75776 | 0.75776 | 0.0 | 85.73 Neigh | 0.041759 | 0.041759 | 0.041759 | 0.0 | 4.72 Comm | 0.021982 | 0.021982 | 0.021982 | 0.0 | 2.49 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.07 Other | | 0.06167 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27931 ave 27931 max 27931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27931 Ave neighs/atom = 240.784 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 : 1037175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037175 -515.48759 -515.48759 94.574576 -508.25157 291.43968 500.53561 -515.48759 0 1037200 -515.48861 -515.48861 3.4043184 12.113426 14.474086 -16.374557 -515.48861 0 1037300 -515.48869 -515.48869 4.3976793 -2.5685537 2.028044 13.733548 -515.48869 0 1037400 -515.4887 -515.4887 1.6602375 3.3904833 1.3209533 0.26927603 -515.4887 0 1037500 -515.4887 -515.4887 0.63402312 0.52206404 0.90446634 0.47553897 -515.4887 0 1037600 -515.4887 -515.4887 0.097254899 0.10890004 0.059635619 0.12322904 -515.4887 0 1037700 -515.4887 -515.4887 -0.0019393867 -0.0011291678 -0.0016265034 -0.0030624889 -515.4887 0 1037800 -515.4887 -515.4887 -0.0003423647 -0.00031343824 -0.00047925014 -0.0002344057 -515.4887 0 1037900 -515.4887 -515.4887 -1.6314619e-08 -1.2147951e-07 -2.9823372e-07 3.7076938e-07 -515.4887 0 1037985 -515.4887 -515.4887 -7.3320453e-09 -8.2844018e-09 -6.0551218e-09 -7.6566122e-09 -515.4887 0 Loop time of 1.35558 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 = -515.487588454 -515.488697004 -515.488697004 Force two-norm initial, final = 0.626337 1.09852e-11 Force max component initial, final = 0.401427 6.54539e-12 Final line search alpha, max atom move = 1 6.54539e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2017 | 1.2017 | 1.2017 | 0.0 | 88.65 Neigh | 0.021955 | 0.021955 | 0.021955 | 0.0 | 1.62 Comm | 0.032151 | 0.032151 | 0.032151 | 0.0 | 2.37 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.02 Modify | 0.00092268 | 0.00092268 | 0.00092268 | 0.0 | 0.07 Other | | 0.09864 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27923 ave 27923 max 27923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27923 Ave neighs/atom = 240.716 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 : 1037985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037985 -515.37441 -515.37441 140.53559 -438.81417 277.77016 582.65078 -515.37441 0 1038000 -515.37552 -515.37552 70.34131 72.337146 74.309819 64.376964 -515.37552 0 1038100 -515.3758 -515.3758 -15.845451 -9.1934295 -25.686801 -12.656121 -515.3758 0 1038200 -515.3758 -515.3758 -0.70775338 -1.0238362 -0.70490122 -0.39452274 -515.3758 0 1038300 -515.3758 -515.3758 -0.43333838 0.15262949 -0.70999789 -0.74264675 -515.3758 0 1038400 -515.3758 -515.3758 0.027866922 -0.061529154 -0.13873688 0.2838668 -515.3758 0 1038500 -515.3758 -515.3758 -0.0022509941 -0.00067702595 -0.0038323452 -0.0022436112 -515.3758 0 1038512 -515.3758 -515.3758 -0.00018004696 5.9752154e-05 0.00020536539 -0.00080525844 -515.3758 0 Loop time of 0.924051 on 1 procs for 527 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.374407819 -515.375804803 -515.375804803 Force two-norm initial, final = 0.63763 6.65634e-07 Force max component initial, final = 0.460233 6.36011e-07 Final line search alpha, max atom move = 1 6.36011e-07 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80485 | 0.80485 | 0.80485 | 0.0 | 87.10 Neigh | 0.027839 | 0.027839 | 0.027839 | 0.0 | 3.01 Comm | 0.022659 | 0.022659 | 0.022659 | 0.0 | 2.45 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.07 Other | | 0.06791 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27923 ave 27923 max 27923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27923 Ave neighs/atom = 240.716 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 : 1038512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038512 -515.26584 -515.26584 181.65441 -330.51898 248.67342 626.80878 -515.26584 0 1038600 -515.26735 -515.26735 -3.2289109 15.798385 -56.080146 30.595029 -515.26735 0 1038700 -515.26736 -515.26736 0.068127668 -0.70043187 1.1914715 -0.28665667 -515.26736 0 1038800 -515.26736 -515.26736 0.013146241 -0.047136271 -0.014476257 0.10105125 -515.26736 0 1038900 -515.26736 -515.26736 -0.00081282992 -1.7979953e-05 -0.0012436261 -0.0011768837 -515.26736 0 1039000 -515.26736 -515.26736 -3.4784693e-08 6.491397e-07 -5.759772e-07 -1.7751658e-07 -515.26736 0 1039023 -515.26736 -515.26736 1.7025821e-08 1.6581872e-08 1.7514558e-08 1.6981032e-08 -515.26736 0 Loop time of 0.871014 on 1 procs for 511 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.26584341 -515.267359967 -515.267359967 Force two-norm initial, final = 0.615626 3.16937e-11 Force max component initial, final = 0.495181 1.3838e-11 Final line search alpha, max atom move = 1 1.3838e-11 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74776 | 0.74776 | 0.74776 | 0.0 | 85.85 Neigh | 0.039124 | 0.039124 | 0.039124 | 0.0 | 4.49 Comm | 0.021774 | 0.021774 | 0.021774 | 0.0 | 2.50 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.07 Other | | 0.06161 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 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 : 1039023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039023 -515.17056 -515.17056 206.69365 -209.24861 207.26331 622.06625 -515.17056 0 1039100 -515.17195 -515.17195 -1.6806456 -5.2717297 11.038701 -10.808908 -515.17195 0 1039200 -515.17197 -515.17197 -1.0059064 -0.42522707 -1.6033161 -0.98917594 -515.17197 0 1039300 -515.17197 -515.17197 -0.4489648 -1.1070964 -1.6153797 1.3755817 -515.17197 0 1039400 -515.17197 -515.17197 -0.010484787 0.029157398 -0.037154809 -0.02345695 -515.17197 0 1039500 -515.17197 -515.17197 -0.031704199 -0.018015818 -0.056136608 -0.020960173 -515.17197 0 1039540 -515.17197 -515.17197 -0.0036708689 -0.0004128385 -0.0090339558 -0.0015658125 -515.17197 0 Loop time of 0.921227 on 1 procs for 517 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.170556198 -515.171965835 -515.171965835 Force two-norm initial, final = 0.5648 7.28666e-06 Force max component initial, final = 0.491522 7.13929e-06 Final line search alpha, max atom move = 1 7.13929e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78406 | 0.78406 | 0.78406 | 0.0 | 85.11 Neigh | 0.046455 | 0.046455 | 0.046455 | 0.0 | 5.04 Comm | 0.023398 | 0.023398 | 0.023398 | 0.0 | 2.54 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.06 Other | | 0.06659 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27939 ave 27939 max 27939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27939 Ave neighs/atom = 240.853 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1039540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039540 -515.09497 -515.09497 203.8917 -110.45909 157.16662 564.96758 -515.09497 0 1039600 -515.09602 -515.09602 -7.102903 -6.0824293 -10.98015 -4.24613 -515.09602 0 1039700 -515.09605 -515.09605 3.9617984 -0.31006203 6.5510938 5.6443634 -515.09605 0 1039800 -515.09606 -515.09606 -0.65970594 -0.34886509 -1.0241387 -0.606114 -515.09606 0 1039900 -515.09606 -515.09606 -1.461195 -1.7721037 -0.43024598 -2.1812354 -515.09606 0 1040000 -515.09606 -515.09606 -0.012797779 -0.030531357 0.017014087 -0.024876068 -515.09606 0 1040020 -515.09606 -515.09606 -0.0031405662 0.010151446 -0.0107871 -0.0087860449 -515.09606 0 Loop time of 0.852915 on 1 procs for 480 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.094970925 -515.096055141 -515.096055141 Force two-norm initial, final = 0.488489 1.45487e-05 Force max component initial, final = 0.446495 8.5267e-06 Final line search alpha, max atom move = 1 8.5267e-06 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71813 | 0.71813 | 0.71813 | 0.0 | 84.20 Neigh | 0.0519 | 0.0519 | 0.0519 | 0.0 | 6.09 Comm | 0.021917 | 0.021917 | 0.021917 | 0.0 | 2.57 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 0.06 Other | | 0.0603 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27931 ave 27931 max 27931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27931 Ave neighs/atom = 240.784 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 : 1040020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040020 -515.04321 -515.04321 173.38001 -44.781238 102.7649 462.15638 -515.04321 0 1040100 -515.04385 -515.04385 -0.77546255 -0.69770611 -1.2093598 -0.4193217 -515.04385 0 1040200 -515.04386 -515.04386 -0.11072772 0.27251111 -0.16093351 -0.44376076 -515.04386 0 1040300 -515.04386 -515.04386 -0.00039641363 0.0019992508 -0.0060972379 0.0029087463 -515.04386 0 1040400 -515.04386 -515.04386 -0.00010596235 0.00072826246 0.00066296905 -0.0017091186 -515.04386 0 1040468 -515.04386 -515.04386 -3.0984956e-08 3.8598188e-07 8.4191434e-08 -5.6312818e-07 -515.04386 0 Loop time of 0.770647 on 1 procs for 448 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.043211641 -515.043856987 -515.043856987 Force two-norm initial, final = 0.386886 7.37955e-10 Force max component initial, final = 0.365315 4.45121e-10 Final line search alpha, max atom move = 1 4.45121e-10 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66731 | 0.66731 | 0.66731 | 0.0 | 86.59 Neigh | 0.027383 | 0.027383 | 0.027383 | 0.0 | 3.55 Comm | 0.019177 | 0.019177 | 0.019177 | 0.0 | 2.49 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.07 Other | | 0.05613 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27925 ave 27925 max 27925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27925 Ave neighs/atom = 240.733 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 : 1040468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040468 -515.01727 -515.01727 122.55846 -5.2877658 47.706862 325.25629 -515.01727 0 1040500 -515.0175 -515.0175 -3.0428411 -0.058562316 0.69844644 -9.7684073 -515.0175 0 1040600 -515.01753 -515.01753 -0.060922989 -0.15952324 -0.62955032 0.60630459 -515.01753 0 1040700 -515.01753 -515.01753 -0.049953283 -0.40089898 0.28033743 -0.029298302 -515.01753 0 1040800 -515.01753 -515.01753 0.33896865 0.15497501 0.56718763 0.29474331 -515.01753 0 1040900 -515.01753 -515.01753 -0.027069908 -0.0078241831 -0.041216275 -0.032169265 -515.01753 0 1041000 -515.01753 -515.01753 2.1911553e-05 -0.0023814804 -0.00094981077 0.0033970259 -515.01753 0 1041100 -515.01753 -515.01753 -1.6713836e-05 1.7291758e-05 5.184917e-05 -0.00011928244 -515.01753 0 1041200 -515.01753 -515.01753 -9.0123267e-08 -4.5098076e-06 -3.072029e-06 7.3114667e-06 -515.01753 0 1041300 -515.01753 -515.01753 1.1383467e-07 1.1100642e-07 9.9603421e-08 1.3089416e-07 -515.01753 0 1041340 -515.01753 -515.01753 2.8845562e-08 6.1807477e-08 5.3183824e-08 -2.8454614e-08 -515.01753 0 Loop time of 1.46489 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 = -515.017272922 -515.017525819 -515.017525819 Force two-norm initial, final = 0.264648 7.40139e-11 Force max component initial, final = 0.257145 4.88699e-11 Final line search alpha, max atom move = 1 4.88699e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2961 | 1.2961 | 1.2961 | 0.0 | 88.48 Neigh | 0.023128 | 0.023128 | 0.023128 | 0.0 | 1.58 Comm | 0.035197 | 0.035197 | 0.035197 | 0.0 | 2.40 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.02 Modify | 0.0010362 | 0.0010362 | 0.0010362 | 0.0 | 0.07 Other | | 0.1092 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27929 ave 27929 max 27929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27929 Ave neighs/atom = 240.767 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 : 1041340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041340 -515.0176 -515.0176 56.193469 12.051952 -6.9933662 163.52182 -515.0176 0 1041400 -515.01764 -515.01764 0.81049095 -5.0590384 -0.72962916 8.2201405 -515.01764 0 1041500 -515.01764 -515.01764 -0.77007996 -0.95340249 -2.5158296 1.1589922 -515.01764 0 1041600 -515.01764 -515.01764 -0.0012252211 -0.047303238 0.06494025 -0.021312675 -515.01764 0 1041609 -515.01764 -515.01764 0.0020484132 -0.015414431 0.012894956 0.0086647144 -515.01764 0 Loop time of 0.468479 on 1 procs for 269 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.017596489 -515.017641348 -515.017641348 Force two-norm initial, final = 0.131307 2.66499e-05 Force max component initial, final = 0.129294 1.21884e-05 Final line search alpha, max atom move = 1 1.21884e-05 Iterations, force evaluations = 269 538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40803 | 0.40803 | 0.40803 | 0.0 | 87.10 Neigh | 0.014826 | 0.014826 | 0.014826 | 0.0 | 3.16 Comm | 0.011455 | 0.011455 | 0.011455 | 0.0 | 2.45 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.06 Other | | 0.03379 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27919 ave 27919 max 27919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27919 Ave neighs/atom = 240.681 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 : 1041609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041609 -515.04368 -515.04368 -13.161265 28.97795 -59.630833 -8.8309109 -515.04368 0 1041700 -515.04378 -515.04378 0.26457723 0.64108622 0.56871822 -0.41607276 -515.04378 0 1041800 -515.04378 -515.04378 0.82711867 1.175501 1.1506785 0.15517651 -515.04378 0 1041900 -515.04378 -515.04378 0.067639223 0.11819462 -0.26622054 0.35094358 -515.04378 0 1042000 -515.04378 -515.04378 -0.012597822 -0.024497077 -0.033416715 0.020120327 -515.04378 0 1042100 -515.04378 -515.04378 0.0064333033 -0.085735573 0.053638559 0.051396924 -515.04378 0 1042200 -515.04378 -515.04378 0.00053961201 0.00043572777 0.00088098277 0.00030212549 -515.04378 0 1042300 -515.04378 -515.04378 1.7693483e-06 3.4443307e-05 -1.2420739e-06 -2.7893188e-05 -515.04378 0 1042387 -515.04378 -515.04378 -6.0787059e-09 7.1477374e-09 -2.5122914e-08 -2.6094121e-10 -515.04378 0 Loop time of 1.2756 on 1 procs for 778 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.043680892 -515.043777383 -515.043777383 Force two-norm initial, final = 0.0746326 2.75575e-11 Force max component initial, final = 0.0471511 1.98649e-11 Final line search alpha, max atom move = 1 1.98649e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.143 | 1.143 | 1.143 | 0.0 | 89.60 Neigh | 0.007503 | 0.007503 | 0.007503 | 0.0 | 0.59 Comm | 0.029644 | 0.029644 | 0.029644 | 0.0 | 2.32 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.02 Modify | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 0.07 Other | | 0.09437 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 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 : 1042387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042387 -515.09409 -515.09409 -75.483479 58.751687 -110.36267 -174.83946 -515.09409 0 1042400 -515.09442 -515.09442 -102.02802 -95.619691 -167.21236 -43.252008 -515.09442 0 1042500 -515.09447 -515.09447 -6.2549637 -7.0527385 -0.062452287 -11.6497 -515.09447 0 1042600 -515.09447 -515.09447 0.35216544 0.22750893 1.0137479 -0.18476054 -515.09447 0 1042700 -515.09447 -515.09447 -0.028028885 -0.047647312 -0.01669266 -0.019746682 -515.09447 0 1042800 -515.09447 -515.09447 -0.0048170312 -0.0067164433 -0.0020157691 -0.0057188812 -515.09447 0 1042900 -515.09447 -515.09447 2.3792837e-07 -1.0456339e-06 1.4144124e-06 3.450066e-07 -515.09447 0 1043000 -515.09447 -515.09447 9.2620525e-09 3.8515985e-09 1.0327134e-08 1.3607425e-08 -515.09447 0 1043016 -515.09447 -515.09447 -3.8956494e-09 -7.4033599e-09 -4.958951e-09 6.7536289e-10 -515.09447 0 Loop time of 1.11426 on 1 procs for 629 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.094093397 -515.094474077 -515.094474077 Force two-norm initial, final = 0.193838 8.52561e-12 Force max component initial, final = 0.138244 5.85317e-12 Final line search alpha, max atom move = 1 5.85317e-12 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9626 | 0.9626 | 0.9626 | 0.0 | 86.39 Neigh | 0.040679 | 0.040679 | 0.040679 | 0.0 | 3.65 Comm | 0.027815 | 0.027815 | 0.027815 | 0.0 | 2.50 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.07 Other | | 0.08223 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27951 ave 27951 max 27951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27951 Ave neighs/atom = 240.957 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 : 1043016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043016 -515.16607 -515.16607 -118.80297 116.90279 -158.00535 -315.30636 -515.16607 0 1043100 -515.16684 -515.16684 8.225027 0.99599727 7.3124326 16.366651 -515.16684 0 1043200 -515.16684 -515.16684 -1.5029504 -2.4387233 1.7645253 -3.8346532 -515.16684 0 1043300 -515.16684 -515.16684 -0.47177469 1.5936628 -1.3236601 -1.6853268 -515.16684 0 1043400 -515.16684 -515.16684 -0.59891454 2.1860581 -1.2509786 -2.7318232 -515.16684 0 1043500 -515.16684 -515.16684 0.00028923344 -0.0031374433 0.0066467687 -0.0026416252 -515.16684 0 1043600 -515.16684 -515.16684 7.9842328e-06 -1.0923818e-05 -0.0001307605 0.00016563702 -515.16684 0 1043700 -515.16684 -515.16684 3.0827214e-07 -2.9910105e-06 9.0949182e-07 3.0063351e-06 -515.16684 0 1043800 -515.16684 -515.16684 -3.3588933e-08 -3.2017027e-08 -4.1906406e-08 -2.6843367e-08 -515.16684 0 1043813 -515.16684 -515.16684 4.3428421e-09 -2.2315247e-09 -8.4015929e-09 2.3661644e-08 -515.16684 0 Loop time of 1.28847 on 1 procs for 797 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.166071123 -515.166841387 -515.166841387 Force two-norm initial, final = 0.319741 2.87352e-11 Force max component initial, final = 0.249287 1.87074e-11 Final line search alpha, max atom move = 1 1.87074e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1397 | 1.1397 | 1.1397 | 0.0 | 88.45 Neigh | 0.023588 | 0.023588 | 0.023588 | 0.0 | 1.83 Comm | 0.030801 | 0.030801 | 0.030801 | 0.0 | 2.39 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.00086808 | 0.00086808 | 0.00086808 | 0.0 | 0.07 Other | | 0.09335 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27969 ave 27969 max 27969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27969 Ave neighs/atom = 241.112 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 : 1043813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043813 -515.2552 -515.2552 -136.85224 208.25832 -200.56401 -418.25103 -515.2552 0 1043900 -515.2563 -515.2563 -3.3725912 9.0600518 16.424834 -35.60266 -515.2563 0 1044000 -515.25631 -515.25631 0.31867667 -2.0945772 0.14733343 2.9032738 -515.25631 0 1044100 -515.25631 -515.25631 1.9695804 1.8005632 0.70073571 3.4074421 -515.25631 0 1044200 -515.25631 -515.25631 -0.020231991 -0.042457379 -0.053125643 0.034887048 -515.25631 0 1044300 -515.25631 -515.25631 -0.016017399 -0.01588327 0.011558359 -0.043727285 -515.25631 0 1044400 -515.25631 -515.25631 -0.051072081 -0.023537038 -0.05005022 -0.079628985 -515.25631 0 1044500 -515.25631 -515.25631 -0.023332445 -0.014269158 -0.073377397 0.017649222 -515.25631 0 1044600 -515.25631 -515.25631 -1.0745772e-05 -3.7709208e-05 0.00030019694 -0.00029472505 -515.25631 0 1044700 -515.25631 -515.25631 4.4958145e-06 1.0217949e-05 -1.1311705e-06 4.4006647e-06 -515.25631 0 1044800 -515.25631 -515.25631 -3.9057225e-09 -5.7017064e-09 9.3534814e-10 -6.9508092e-09 -515.25631 0 1044819 -515.25631 -515.25631 1.2149232e-08 1.1979351e-08 2.252124e-08 1.9471045e-09 -515.25631 0 Loop time of 1.72247 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 = -515.25520441 -515.256311195 -515.256311195 Force two-norm initial, final = 0.428274 2.16287e-11 Force max component initial, final = 0.330631 1.78015e-11 Final line search alpha, max atom move = 1 1.78015e-11 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5014 | 1.5014 | 1.5014 | 0.0 | 87.17 Neigh | 0.049605 | 0.049605 | 0.049605 | 0.0 | 2.88 Comm | 0.042343 | 0.042343 | 0.042343 | 0.0 | 2.46 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.01 Modify | 0.0011592 | 0.0011592 | 0.0011592 | 0.0 | 0.07 Other | | 0.1277 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27973 ave 27973 max 27973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27973 Ave neighs/atom = 241.147 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 : 1044819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044819 -515.35513 -515.35513 -137.22491 306.55323 -236.32196 -481.90601 -515.35513 0 1044900 -515.35638 -515.35638 -5.3188017 16.011019 -19.163685 -12.803739 -515.35638 0 1045000 -515.35641 -515.35641 0.031572783 0.26636843 -4.5599785 4.3883284 -515.35641 0 1045100 -515.35641 -515.35641 0.5752717 -0.15732358 2.0878662 -0.20472749 -515.35641 0 1045200 -515.35641 -515.35641 0.25611387 0.53484893 0.11119869 0.122294 -515.35641 0 1045205 -515.35641 -515.35641 -0.026473115 0.0030929896 -0.031141265 -0.05137107 -515.35641 0 Loop time of 0.704802 on 1 procs for 386 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.355128229 -515.356414719 -515.356414719 Force two-norm initial, final = 0.513105 8.71616e-05 Force max component initial, final = 0.380891 4.06051e-05 Final line search alpha, max atom move = 1 4.06051e-05 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56832 | 0.56832 | 0.56832 | 0.0 | 80.64 Neigh | 0.069478 | 0.069478 | 0.069478 | 0.0 | 9.86 Comm | 0.019136 | 0.019136 | 0.019136 | 0.0 | 2.72 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.06 Other | | 0.0473 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27973 ave 27973 max 27973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27973 Ave neighs/atom = 241.147 Neighbor list builds = 104 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 : 1045205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045205 -515.45754 -515.45754 -123.23657 392.73551 -262.07315 -500.37207 -515.45754 0 1045300 -515.45878 -515.45878 -10.869561 -6.7037171 -16.448051 -9.4569155 -515.45878 0 1045400 -515.45879 -515.45879 -0.09599686 -0.031045475 -0.012038239 -0.24490687 -515.45879 0 1045500 -515.45879 -515.45879 -0.0037768008 -0.011368676 0.0051100925 -0.0050718189 -515.45879 0 1045600 -515.45879 -515.45879 6.1784687e-05 0.00010088596 5.6757164e-05 2.7710938e-05 -515.45879 0 1045645 -515.45879 -515.45879 -2.0870914e-08 3.1372114e-07 1.6346184e-07 -5.3979573e-07 -515.45879 0 Loop time of 0.782189 on 1 procs for 440 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.457535134 -515.458786463 -515.458786463 Force two-norm initial, final = 0.564596 5.91861e-10 Force max component initial, final = 0.395423 4.26612e-10 Final line search alpha, max atom move = 1 4.26612e-10 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66244 | 0.66244 | 0.66244 | 0.0 | 84.69 Neigh | 0.043067 | 0.043067 | 0.043067 | 0.0 | 5.51 Comm | 0.020068 | 0.020068 | 0.020068 | 0.0 | 2.57 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.07 Other | | 0.05591 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27985 ave 27985 max 27985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27985 Ave neighs/atom = 241.25 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 : 1045645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045645 -515.55264 -515.55264 -96.755441 451.99503 -274.10694 -468.15441 -515.55264 0 1045700 -515.5536 -515.5536 33.331302 9.0262848 11.556572 79.41105 -515.5536 0 1045800 -515.55364 -515.55364 0.65051365 0.12652694 0.39712789 1.4278861 -515.55364 0 1045900 -515.55364 -515.55364 -0.2173783 0.22101953 -0.14472229 -0.72843216 -515.55364 0 1046000 -515.55364 -515.55364 0.0022584521 0.0023629845 0.0015283536 0.0028840181 -515.55364 0 1046039 -515.55364 -515.55364 -7.2981827e-07 -0.00033144635 0.00031628803 1.2968874e-05 -515.55364 0 Loop time of 0.696585 on 1 procs for 394 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.552635272 -515.553644202 -515.553644202 Force two-norm initial, final = 0.573765 4.6728e-07 Force max component initial, final = 0.36991 2.61801e-07 Final line search alpha, max atom move = 1 2.61801e-07 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59068 | 0.59068 | 0.59068 | 0.0 | 84.80 Neigh | 0.038468 | 0.038468 | 0.038468 | 0.0 | 5.52 Comm | 0.01758 | 0.01758 | 0.01758 | 0.0 | 2.52 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.06 Other | | 0.04934 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28005 ave 28005 max 28005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28005 Ave neighs/atom = 241.422 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 : 1046039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046039 -515.63001 -515.63001 -61.88355 470.53832 -270.0016 -386.18737 -515.63001 0 1046100 -515.63062 -515.63062 7.022546 11.864786 12.154221 -2.9513692 -515.63062 0 1046200 -515.63064 -515.63064 -2.4020403 -3.5846828 -5.1784894 1.5570515 -515.63064 0 1046300 -515.63065 -515.63065 -4.312181 -12.050462 6.0138054 -6.8998863 -515.63065 0 1046400 -515.63065 -515.63065 0.010220383 -0.11147945 -0.66293593 0.80507653 -515.63065 0 1046500 -515.63065 -515.63065 0.00017489943 0.00023915186 0.00010746604 0.00017808039 -515.63065 0 1046600 -515.63065 -515.63065 -4.2441845e-06 -8.8229068e-07 1.4669511e-05 -2.6519774e-05 -515.63065 0 1046657 -515.63065 -515.63065 2.0474761e-06 1.8235378e-06 2.1849405e-06 2.1339501e-06 -515.63065 0 Loop time of 1.0729 on 1 procs for 618 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.630007952 -515.630648091 -515.630648091 Force two-norm initial, final = 0.536 2.85248e-09 Force max component initial, final = 0.371752 1.72635e-09 Final line search alpha, max atom move = 1 1.72635e-09 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92787 | 0.92787 | 0.92787 | 0.0 | 86.48 Neigh | 0.039833 | 0.039833 | 0.039833 | 0.0 | 3.71 Comm | 0.026669 | 0.026669 | 0.026669 | 0.0 | 2.49 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.06 Other | | 0.07767 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27974 ave 27974 max 27974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27974 Ave neighs/atom = 241.155 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1046657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046657 -515.67974 -515.67974 -23.193101 439.855 -248.90669 -260.52761 -515.67974 0 1046700 -515.68 -515.68 20.078615 53.420618 35.312349 -28.497122 -515.68 0 1046800 -515.68001 -515.68001 -0.98352127 -4.5585878 -0.098533108 1.7065571 -515.68001 0 1046900 -515.68001 -515.68001 -0.62814904 -3.5845831 1.6436045 0.056531487 -515.68001 0 1047000 -515.68001 -515.68001 0.46764097 0.19769276 0.93050204 0.27472811 -515.68001 0 1047100 -515.68001 -515.68001 -0.028897676 -0.011014192 0.041177614 -0.11685645 -515.68001 0 1047164 -515.68001 -515.68001 -3.4376612e-06 -0.00038289222 3.6913288e-05 0.00033566594 -515.68001 0 Loop time of 0.881943 on 1 procs for 507 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.679735619 -515.680011561 -515.680011561 Force two-norm initial, final = 0.453244 1.76384e-06 Force max component initial, final = 0.347484 4.92885e-07 Final line search alpha, max atom move = 1 4.92885e-07 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76843 | 0.76843 | 0.76843 | 0.0 | 87.13 Neigh | 0.027039 | 0.027039 | 0.027039 | 0.0 | 3.07 Comm | 0.021575 | 0.021575 | 0.021575 | 0.0 | 2.45 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.07 Other | | 0.0642 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27982 ave 27982 max 27982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27982 Ave neighs/atom = 241.224 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 : 1047164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047164 -515.69362 -515.69362 15.187921 359.408 -212.66901 -101.17523 -515.69362 0 1047200 -515.69368 -515.69368 2.5231099 0.10314662 3.6048404 3.8613426 -515.69368 0 1047300 -515.69368 -515.69368 0.97102683 3.2443084 2.1041809 -2.4354088 -515.69368 0 1047400 -515.69368 -515.69368 -0.44215425 -2.1844688 0.97503892 -0.11703288 -515.69368 0 1047500 -515.69368 -515.69368 0.071016918 0.42128813 -0.25515502 0.046917646 -515.69368 0 1047600 -515.69368 -515.69368 -0.0099187891 -0.012578575 -0.017146536 -3.1256698e-05 -515.69368 0 1047700 -515.69368 -515.69368 -0.00027193001 -0.00033176246 -0.00046423396 -1.9793603e-05 -515.69368 0 1047800 -515.69368 -515.69368 -1.5615185e-05 -1.1708388e-05 -2.2437316e-05 -1.2699851e-05 -515.69368 0 1047831 -515.69368 -515.69368 -5.7229006e-07 -1.0277794e-06 -7.1489325e-07 2.5802499e-08 -515.69368 0 Loop time of 1.12528 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 = -515.693622719 -515.693682513 -515.693682513 Force two-norm initial, final = 0.339908 1.11029e-09 Force max component initial, final = 0.28392 8.11773e-10 Final line search alpha, max atom move = 1 8.11773e-10 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0064 | 1.0064 | 1.0064 | 0.0 | 89.43 Neigh | 0.0077069 | 0.0077069 | 0.0077069 | 0.0 | 0.68 Comm | 0.026128 | 0.026128 | 0.026128 | 0.0 | 2.32 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.07 Other | | 0.0841 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27955 ave 27955 max 27955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27955 Ave neighs/atom = 240.991 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 : 1047831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047831 -515.66632 -515.66632 48.712401 234.87815 -167.8033 79.062347 -515.66632 0 1047900 -515.66643 -515.66643 0.056425939 0.28484861 0.98018967 -1.0957605 -515.66643 0 1048000 -515.66643 -515.66643 -0.051420671 0.99011811 -0.015479825 -1.1289003 -515.66643 0 1048100 -515.66643 -515.66643 0.037655278 -0.050706838 0.23052627 -0.066853597 -515.66643 0 1048200 -515.66643 -515.66643 0.071428548 0.059562337 0.06495511 0.089768197 -515.66643 0 1048300 -515.66643 -515.66643 -0.0054856657 -0.0063780896 -0.0035576506 -0.006521257 -515.66643 0 1048400 -515.66643 -515.66643 -0.0011625408 -0.00062226047 -0.0014912342 -0.0013741276 -515.66643 0 1048500 -515.66643 -515.66643 -2.2874599e-05 -2.7931728e-05 -3.0861097e-05 -9.8309706e-06 -515.66643 0 1048600 -515.66643 -515.66643 -7.9104762e-09 -1.9215554e-09 1.133297e-08 -3.3142843e-08 -515.66643 0 1048606 -515.66643 -515.66643 -1.3766429e-09 -4.4119499e-08 1.0125755e-08 2.9863816e-08 -515.66643 0 Loop time of 1.3362 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 = -515.666317483 -515.666427397 -515.666427397 Force two-norm initial, final = 0.24214 5.52254e-11 Force max component initial, final = 0.185546 3.48509e-11 Final line search alpha, max atom move = 1 3.48509e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1976 | 1.1976 | 1.1976 | 0.0 | 89.62 Neigh | 0.0042291 | 0.0042291 | 0.0042291 | 0.0 | 0.32 Comm | 0.031285 | 0.031285 | 0.031285 | 0.0 | 2.34 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.02 Modify | 0.00094962 | 0.00094962 | 0.00094962 | 0.0 | 0.07 Other | | 0.102 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27943 ave 27943 max 27943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27943 Ave neighs/atom = 240.888 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 : 1048606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048606 -515.59615 -515.59615 77.135641 82.594658 -119.88456 268.69683 -515.59615 0 1048700 -515.59664 -515.59664 4.4105214 -8.6376413 -2.4077597 24.276965 -515.59664 0 1048800 -515.59665 -515.59665 -2.1297973 -2.5341438 -1.2904779 -2.5647703 -515.59665 0 1048844 -515.59665 -515.59665 0.0031510203 0.15012066 -0.13421761 -0.0064499876 -515.59665 0 Loop time of 0.423689 on 1 procs for 238 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.596153903 -515.596645308 -515.596645308 Force two-norm initial, final = 0.264797 0.000162141 Force max component initial, final = 0.21227 0.000118603 Final line search alpha, max atom move = 1 0.000118603 Iterations, force evaluations = 238 476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3572 | 0.3572 | 0.3572 | 0.0 | 84.31 Neigh | 0.025472 | 0.025472 | 0.025472 | 0.0 | 6.01 Comm | 0.010966 | 0.010966 | 0.010966 | 0.0 | 2.59 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.01 Modify | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.06 Other | | 0.02973 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27944 ave 27944 max 27944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27944 Ave neighs/atom = 240.897 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 : 1048844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048844 -515.48548 -515.48548 106.13528 -70.901489 -70.713773 460.02112 -515.48548 0 1048900 -515.48667 -515.48667 -5.3652244 -32.309338 17.249122 -1.0354568 -515.48667 0 1049000 -515.48669 -515.48669 4.1871179 4.2014517 9.4107679 -1.0508658 -515.48669 0 1049100 -515.48669 -515.48669 -0.2281281 -0.25104355 0.12370128 -0.55704203 -515.48669 0 1049200 -515.48669 -515.48669 0.06447919 -0.06319375 -0.22504222 0.48167354 -515.48669 0 1049300 -515.48669 -515.48669 -0.020708382 -0.010441932 -0.05668551 0.005002295 -515.48669 0 1049400 -515.48669 -515.48669 0.0030939637 0.0031571326 0.0032266408 0.0028981176 -515.48669 0 1049500 -515.48669 -515.48669 4.4801936e-06 -0.00019538176 0.00021570359 -6.8812564e-06 -515.48669 0 1049600 -515.48669 -515.48669 6.2387479e-07 -6.2513361e-05 6.0989358e-05 3.3956268e-06 -515.48669 0 1049674 -515.48669 -515.48669 -9.271673e-09 -5.1360952e-08 1.7359039e-08 6.1868938e-09 -515.48669 0 Loop time of 1.41346 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 = -515.485479063 -515.48669434 -515.48669434 Force two-norm initial, final = 0.406714 4.95157e-11 Force max component initial, final = 0.363441 4.05859e-11 Final line search alpha, max atom move = 1 4.05859e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2418 | 1.2418 | 1.2418 | 0.0 | 87.86 Neigh | 0.031389 | 0.031389 | 0.031389 | 0.0 | 2.22 Comm | 0.034177 | 0.034177 | 0.034177 | 0.0 | 2.42 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.00096703 | 0.00096703 | 0.00096703 | 0.0 | 0.07 Other | | 0.1049 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27924 ave 27924 max 27924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27924 Ave neighs/atom = 240.724 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 : 1049674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049674 -515.3405 -515.3405 139.42347 -201.11247 -22.735858 642.11873 -515.3405 0 1049700 -515.34258 -515.34258 25.694483 -118.87996 156.84721 39.116195 -515.34258 0 1049800 -515.34272 -515.34272 -3.1152399 -10.015575 -11.084515 11.754371 -515.34272 0 1049900 -515.34273 -515.34273 -0.54377676 0.60330361 -1.5239579 -0.71067601 -515.34273 0 1050000 -515.34273 -515.34273 -1.5214728 -2.6340373 -1.9546295 0.024248371 -515.34273 0 1050100 -515.34273 -515.34273 0.0176168 0.013314238 0.035085398 0.0044507645 -515.34273 0 1050200 -515.34273 -515.34273 -8.7116921e-05 0.00054732164 -0.00012632455 -0.00068234786 -515.34273 0 1050300 -515.34273 -515.34273 -8.7107394e-08 -2.4742344e-07 -1.2313315e-07 1.092344e-07 -515.34273 0 1050380 -515.34273 -515.34273 1.3001199e-08 6.5983096e-08 3.6404913e-08 -6.3384412e-08 -515.34273 0 Loop time of 1.24974 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 = -515.340502439 -515.342729604 -515.342729604 Force two-norm initial, final = 0.573899 8.48526e-11 Force max component initial, final = 0.507367 5.2153e-11 Final line search alpha, max atom move = 1 5.2153e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0824 | 1.0824 | 1.0824 | 0.0 | 86.61 Neigh | 0.044501 | 0.044501 | 0.044501 | 0.0 | 3.56 Comm | 0.030704 | 0.030704 | 0.030704 | 0.0 | 2.46 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.07 Other | | 0.09116 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27936 ave 27936 max 27936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27936 Ave neighs/atom = 240.828 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 : 1050380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050380 -515.17064 -515.17064 177.97676 -287.98858 20.068765 801.8501 -515.17064 0 1050400 -515.17364 -515.17364 7.0663443 73.792949 -3.1678639 -49.426052 -515.17364 0 1050500 -515.17404 -515.17404 -8.785772 9.1832867 -8.2986963 -27.241906 -515.17404 0 1050600 -515.17404 -515.17404 10.813814 14.324726 14.420951 3.695765 -515.17404 0 1050700 -515.17405 -515.17405 -1.1713692 -0.87248147 -5.2287692 2.587143 -515.17405 0 1050800 -515.17405 -515.17405 -0.011974569 -0.11951707 0.10478648 -0.021193121 -515.17405 0 1050900 -515.17405 -515.17405 0.024971146 0.019486774 0.023997983 0.031428682 -515.17405 0 1051000 -515.17405 -515.17405 2.6719116e-05 9.847152e-06 4.2092937e-05 2.8217258e-05 -515.17405 0 1051060 -515.17405 -515.17405 2.08306e-06 -4.5196e-05 3.3464907e-05 1.7980273e-05 -515.17405 0 Loop time of 1.192 on 1 procs for 680 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.170643994 -515.17404635 -515.17404635 Force two-norm initial, final = 0.721079 4.70068e-08 Force max component initial, final = 0.633684 3.57328e-08 Final line search alpha, max atom move = 1 3.57328e-08 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0135 | 1.0135 | 1.0135 | 0.0 | 85.02 Neigh | 0.062169 | 0.062169 | 0.062169 | 0.0 | 5.22 Comm | 0.030357 | 0.030357 | 0.030357 | 0.0 | 2.55 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.06 Other | | 0.08504 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27936 ave 27936 max 27936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27936 Ave neighs/atom = 240.828 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 : 1051060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051060 -514.98752 -514.98752 224.90315 -315.68661 56.070774 934.32528 -514.98752 0 1051100 -514.9919 -514.9919 -6.6731084 16.884267 -23.218296 -13.685296 -514.9919 0 1051200 -514.99212 -514.99212 -9.4687681 -6.1366805 -10.090403 -12.179221 -514.99212 0 1051300 -514.99212 -514.99212 0.010955248 -0.10028003 1.9811422 -1.8479965 -514.99212 0 1051400 -514.99212 -514.99212 -0.78860045 -1.8995578 -0.14032387 -0.32591963 -514.99212 0 1051500 -514.99212 -514.99212 -0.38399324 -0.57835322 -0.10627537 -0.46735112 -514.99212 0 1051600 -514.99212 -514.99212 -0.35340392 -0.049284766 -0.37664512 -0.63428187 -514.99212 0 1051700 -514.99212 -514.99212 -0.36366871 -0.57311782 -0.1003735 -0.41751481 -514.99212 0 1051800 -514.99212 -514.99212 -0.21050099 -0.42518708 0.39295529 -0.59927117 -514.99212 0 1051900 -514.99212 -514.99212 -0.0010106934 -0.001010367 -0.0025595645 0.00053785126 -514.99212 0 1052000 -514.99212 -514.99212 0.00014293508 0.00032257981 0.00011303364 -6.8082045e-06 -514.99212 0 1052100 -514.99212 -514.99212 -1.078892e-05 -3.4441543e-05 -7.0853322e-06 9.1601159e-06 -514.99212 0 1052200 -514.99212 -514.99212 -5.8052474e-08 1.788064e-07 7.5011061e-09 -3.6046492e-07 -514.99212 0 1052229 -514.99212 -514.99212 2.5858626e-08 2.1623668e-08 3.3534415e-08 2.2417796e-08 -514.99212 0 Loop time of 1.97644 on 1 procs for 1169 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.987515739 -514.992119154 -514.992119154 Force two-norm initial, final = 0.832458 6.58181e-11 Force max component initial, final = 0.738551 2.65138e-11 Final line search alpha, max atom move = 1 2.65138e-11 Iterations, force evaluations = 1169 2338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7425 | 1.7425 | 1.7425 | 0.0 | 88.16 Neigh | 0.038415 | 0.038415 | 0.038415 | 0.0 | 1.94 Comm | 0.047886 | 0.047886 | 0.047886 | 0.0 | 2.42 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.01 Modify | 0.0013354 | 0.0013354 | 0.0013354 | 0.0 | 0.07 Other | | 0.146 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27932 ave 27932 max 27932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27932 Ave neighs/atom = 240.793 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 : 1052229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052229 -515.06885 -515.06885 -168.1958 -65.293585 99.674509 -538.96832 -515.06885 0 1052300 -515.06994 -515.06994 -4.511513 0.6157651 -10.266556 -3.8837483 -515.06994 0 1052400 -515.06996 -515.06996 1.3895961 2.2793668 0.49099816 1.3984232 -515.06996 0 1052500 -515.06996 -515.06996 1.0572697 1.182366 0.32884387 1.6605994 -515.06996 0 1052600 -515.06996 -515.06996 0.2400183 -1.6670964 1.2009274 1.1862239 -515.06996 0 1052700 -515.06996 -515.06996 -0.030864128 0.057447766 -0.14642897 -0.0036111844 -515.06996 0 1052800 -515.06996 -515.06996 -0.035507565 -0.065730522 -0.018348926 -0.022443248 -515.06996 0 1052892 -515.06996 -515.06996 -0.050093518 -0.080128972 -0.050609585 -0.019541997 -515.06996 0 Loop time of 1.17218 on 1 procs for 663 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.068850322 -515.069961017 -515.069961017 Force two-norm initial, final = 0.454708 8.27426e-05 Force max component initial, final = 0.426172 6.33471e-05 Final line search alpha, max atom move = 1 6.33471e-05 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0074 | 1.0074 | 1.0074 | 0.0 | 85.94 Neigh | 0.048663 | 0.048663 | 0.048663 | 0.0 | 4.15 Comm | 0.029893 | 0.029893 | 0.029893 | 0.0 | 2.55 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.07 Other | | 0.08528 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27942 ave 27942 max 27942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27942 Ave neighs/atom = 240.879 Neighbor list builds = 69 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1052892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052892 -514.88993 -514.88993 243.62272 -315.21002 89.118044 956.96013 -514.88993 0 1052900 -514.89328 -514.89328 458.75358 -35.349212 608.81926 802.7907 -514.89328 0 1053000 -514.89465 -514.89465 8.4320628 23.1133 -1.6887854 3.8716742 -514.89465 0 1053100 -514.89466 -514.89466 1.5253637 -0.46269877 3.8963546 1.1424352 -514.89466 0 1053200 -514.89466 -514.89466 -0.38874487 0.82946132 0.47655135 -2.4722473 -514.89466 0 1053300 -514.89466 -514.89466 0.22724819 0.11468012 0.21510664 0.35195782 -514.89466 0 1053380 -514.89466 -514.89466 0.0052673373 0.013723025 0.0088940739 -0.0068150866 -514.89466 0 Loop time of 0.880949 on 1 procs for 488 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.889932384 -514.8946609 -514.8946609 Force two-norm initial, final = 0.848719 3.26311e-05 Force max component initial, final = 0.756542 1.08548e-05 Final line search alpha, max atom move = 1 1.08548e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73691 | 0.73691 | 0.73691 | 0.0 | 83.65 Neigh | 0.059305 | 0.059305 | 0.059305 | 0.0 | 6.73 Comm | 0.022491 | 0.022491 | 0.022491 | 0.0 | 2.55 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.07 Other | | 0.06154 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27930 ave 27930 max 27930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27930 Ave neighs/atom = 240.776 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 : 1053380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053380 -514.72231 -514.72231 297.48477 -230.03217 104.15016 1018.3363 -514.72231 0 1053400 -514.72675 -514.72675 94.135594 71.754912 90.958922 119.69295 -514.72675 0 1053500 -514.72767 -514.72767 2.8677671 -11.186068 12.80481 6.98456 -514.72767 0 1053600 -514.72769 -514.72769 0.75890181 0.0091206427 -0.15266262 2.4202474 -514.72769 0 1053700 -514.72769 -514.72769 0.023211953 0.16859622 -0.12866979 0.029709429 -514.72769 0 1053800 -514.72769 -514.72769 -0.00024984464 -0.0015184346 -0.0034546958 0.0042235965 -514.72769 0 1053900 -514.72769 -514.72769 -4.7214334e-05 -3.1310154e-05 -5.5194417e-05 -5.5138431e-05 -514.72769 0 1054000 -514.72769 -514.72769 -1.0505253e-06 -5.2062787e-07 -5.0589757e-07 -2.1250505e-06 -514.72769 0 1054020 -514.72769 -514.72769 1.6297404e-08 1.0443937e-08 2.0682707e-08 1.7765567e-08 -514.72769 0 Loop time of 1.12849 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 = -514.722311709 -514.727686241 -514.727686241 Force two-norm initial, final = 0.878668 2.83233e-11 Force max component initial, final = 0.805351 1.6363e-11 Final line search alpha, max atom move = 1 1.6363e-11 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95696 | 0.95696 | 0.95696 | 0.0 | 84.80 Neigh | 0.061597 | 0.061597 | 0.061597 | 0.0 | 5.46 Comm | 0.028626 | 0.028626 | 0.028626 | 0.0 | 2.54 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.07 Other | | 0.08037 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27910 ave 27910 max 27910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27910 Ave neighs/atom = 240.603 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 : 1054020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054020 -514.57388 -514.57388 330.84462 -124.3569 103.39931 1013.4915 -514.57388 0 1054100 -514.57925 -514.57925 -9.186716 -0.20820904 -24.99854 -2.3533986 -514.57925 0 1054200 -514.5793 -514.5793 1.6019897 0.52688719 2.496367 1.7827149 -514.5793 0 1054300 -514.5793 -514.5793 0.33751839 0.55591448 -0.13299376 0.58963444 -514.5793 0 1054400 -514.5793 -514.5793 -0.060992583 0.90587764 -0.97940698 -0.10944841 -514.5793 0 1054500 -514.5793 -514.5793 0.00027692561 0.0011157844 -0.00039485742 0.00010984988 -514.5793 0 1054600 -514.5793 -514.5793 6.2780386e-06 -8.514949e-06 -9.1952407e-06 3.6544305e-05 -514.5793 0 1054700 -514.5793 -514.5793 -2.701215e-07 -2.9680958e-07 -2.6159464e-07 -2.519603e-07 -514.5793 0 1054793 -514.5793 -514.5793 -8.3053953e-09 -2.717254e-09 2.1764609e-09 -2.4375393e-08 -514.5793 0 Loop time of 1.3622 on 1 procs for 773 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.573876377 -514.579297006 -514.579297006 Force two-norm initial, final = 0.857728 2.60549e-11 Force max component initial, final = 0.801879 1.92858e-11 Final line search alpha, max atom move = 1 1.92858e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1796 | 1.1796 | 1.1796 | 0.0 | 86.60 Neigh | 0.047976 | 0.047976 | 0.047976 | 0.0 | 3.52 Comm | 0.033537 | 0.033537 | 0.033537 | 0.0 | 2.46 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00098872 | 0.00098872 | 0.00098872 | 0.0 | 0.07 Other | | 0.09992 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27900 ave 27900 max 27900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27900 Ave neighs/atom = 240.517 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 : 1054793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054793 -514.45182 -514.45182 335.24066 -22.630739 89.512224 938.84051 -514.45182 0 1054800 -514.45438 -514.45438 -35.23588 -161.16405 -153.15057 208.60698 -514.45438 0 1054900 -514.45658 -514.45658 -42.354035 -63.647031 -59.60459 -3.8104849 -514.45658 0 1055000 -514.45658 -514.45658 1.4233262 1.5935644 1.4127928 1.2636213 -514.45658 0 1055100 -514.45658 -514.45658 0.12400267 0.31949746 0.094725082 -0.04221453 -514.45658 0 1055200 -514.45658 -514.45658 0.35645915 -0.17183994 0.72255294 0.51866445 -514.45658 0 1055300 -514.45658 -514.45658 -0.010383183 0.013571452 -0.040640578 -0.0040804236 -514.45658 0 1055400 -514.45658 -514.45658 -4.4139461e-05 -0.00040187039 -0.00058260759 0.0008520596 -514.45658 0 1055500 -514.45658 -514.45658 1.3353889e-07 -4.0353384e-07 -2.0355266e-07 1.0077032e-06 -514.45658 0 1055600 -514.45658 -514.45658 -2.2623623e-07 -2.423203e-07 -4.911339e-07 5.4745506e-08 -514.45658 0 1055626 -514.45658 -514.45658 -3.0089905e-08 -3.3987676e-08 -4.3099171e-08 -1.3182869e-08 -514.45658 0 Loop time of 1.4287 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 = -514.451815834 -514.456584026 -514.456584026 Force two-norm initial, final = 0.786394 4.77017e-11 Force max component initial, final = 0.743198 3.41354e-11 Final line search alpha, max atom move = 1 3.41354e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2382 | 1.2382 | 1.2382 | 0.0 | 86.66 Neigh | 0.05065 | 0.05065 | 0.05065 | 0.0 | 3.55 Comm | 0.035309 | 0.035309 | 0.035309 | 0.0 | 2.47 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.00095844 | 0.00095844 | 0.00095844 | 0.0 | 0.07 Other | | 0.1034 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27855 ave 27855 max 27855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27855 Ave neighs/atom = 240.129 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 : 1055626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055626 -514.35961 -514.35961 305.37758 50.093537 67.683954 798.35524 -514.35961 0 1055700 -514.363 -514.363 -7.3388721 -24.552428 16.691599 -14.155788 -514.363 0 1055800 -514.36313 -514.36313 2.5910392 0.6294002 2.4068372 4.7368802 -514.36313 0 1055900 -514.36314 -514.36314 -1.4085148 -1.7732077 -1.1423861 -1.3099505 -514.36314 0 1056000 -514.36314 -514.36314 -0.27638287 -0.29155093 -0.22908568 -0.30851199 -514.36314 0 1056100 -514.36314 -514.36314 -0.047404181 -0.29987058 0.081503622 0.076154412 -514.36314 0 1056200 -514.36314 -514.36314 -0.0074315068 -0.055982447 0.019769384 0.013918543 -514.36314 0 1056300 -514.36314 -514.36314 -5.3530689e-05 -0.0013542025 -0.0014293111 0.0026229215 -514.36314 0 1056400 -514.36314 -514.36314 3.4576434e-08 5.9182746e-07 -2.1739106e-07 -2.707071e-07 -514.36314 0 1056434 -514.36314 -514.36314 2.0994022e-08 4.124497e-07 -4.4363056e-07 9.4162925e-08 -514.36314 0 Loop time of 1.41722 on 1 procs for 808 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.359610563 -514.363136756 -514.363136756 Force two-norm initial, final = 0.667123 1.73813e-09 Force max component initial, final = 0.632329 4.07141e-10 Final line search alpha, max atom move = 1 4.07141e-10 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2228 | 1.2228 | 1.2228 | 0.0 | 86.28 Neigh | 0.056741 | 0.056741 | 0.056741 | 0.0 | 4.00 Comm | 0.034755 | 0.034755 | 0.034755 | 0.0 | 2.45 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.02 Modify | 0.0010011 | 0.0010011 | 0.0010011 | 0.0 | 0.07 Other | | 0.1017 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27812 ave 27812 max 27812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27812 Ave neighs/atom = 239.759 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 : 1056434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056434 -514.29774 -514.29774 240.9833 76.247511 44.404409 602.29797 -514.29774 0 1056500 -514.29963 -514.29963 -12.257562 -36.826695 0.28819892 -0.23419097 -514.29963 0 1056600 -514.29976 -514.29976 4.2089682 5.808654 3.2415534 3.5766973 -514.29976 0 1056700 -514.29976 -514.29976 0.15510383 0.26893599 -0.19922594 0.39560142 -514.29976 0 1056800 -514.29976 -514.29976 -0.0020062807 -0.050483117 0.050775165 -0.0063108899 -514.29976 0 1056900 -514.29976 -514.29976 0.00054291241 0.0013287619 -0.0016329203 0.0019328956 -514.29976 0 1057000 -514.29976 -514.29976 6.4345512e-06 6.6470119e-06 1.0378242e-05 2.2783996e-06 -514.29976 0 1057100 -514.29976 -514.29976 -1.3966068e-08 1.9972284e-08 -8.1392018e-08 1.9521531e-08 -514.29976 0 1057187 -514.29976 -514.29976 5.911837e-09 -2.3072787e-08 2.427343e-10 4.0565564e-08 -514.29976 0 Loop time of 1.35276 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 = -514.297740009 -514.299764314 -514.299764314 Force two-norm initial, final = 0.504015 3.80532e-11 Force max component initial, final = 0.477284 3.21472e-11 Final line search alpha, max atom move = 1 3.21472e-11 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1683 | 1.1683 | 1.1683 | 0.0 | 86.36 Neigh | 0.051172 | 0.051172 | 0.051172 | 0.0 | 3.78 Comm | 0.033465 | 0.033465 | 0.033465 | 0.0 | 2.47 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00088215 | 0.00088215 | 0.00088215 | 0.0 | 0.07 Other | | 0.09879 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27822 ave 27822 max 27822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27822 Ave neighs/atom = 239.845 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 : 1057187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057187 -514.26513 -514.26513 152.63794 66.301502 22.707924 368.90438 -514.26513 0 1057200 -514.26562 -514.26562 83.717635 -37.35612 111.02995 177.47907 -514.26562 0 1057300 -514.26587 -514.26587 -1.479105 -10.08563 -4.2579058 9.9062211 -514.26587 0 1057400 -514.26587 -514.26587 -2.0159921 -1.6873995 -3.620684 -0.73989289 -514.26587 0 1057500 -514.26587 -514.26587 -0.92166124 -1.161801 -1.3368398 -0.26634295 -514.26587 0 1057600 -514.26587 -514.26587 -0.016681194 -0.27798547 -0.23099503 0.45893692 -514.26587 0 1057700 -514.26587 -514.26587 0.0010213906 -0.0012786867 0.00053803161 0.0038048269 -514.26587 0 1057800 -514.26587 -514.26587 1.3778007e-06 3.5381532e-06 4.4744825e-06 -3.8792336e-06 -514.26587 0 1057900 -514.26587 -514.26587 -1.1023206e-07 -5.8506182e-07 -2.24798e-07 4.7916364e-07 -514.26587 0 1058000 -514.26587 -514.26587 -1.1708342e-08 -2.3647463e-08 -9.7444314e-09 -1.7331328e-09 -514.26587 0 1058005 -514.26587 -514.26587 4.4568878e-09 4.2264568e-09 6.4282834e-09 2.7159232e-09 -514.26587 0 Loop time of 1.41177 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 = -514.265134544 -514.265874219 -514.265874219 Force two-norm initial, final = 0.309301 8.71443e-12 Force max component initial, final = 0.292452 5.09742e-12 Final line search alpha, max atom move = 1 5.09742e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2432 | 1.2432 | 1.2432 | 0.0 | 88.06 Neigh | 0.03024 | 0.03024 | 0.03024 | 0.0 | 2.14 Comm | 0.033751 | 0.033751 | 0.033751 | 0.0 | 2.39 Output | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.02 Modify | 0.00094604 | 0.00094604 | 0.00094604 | 0.0 | 0.07 Other | | 0.1033 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27822 ave 27822 max 27822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27822 Ave neighs/atom = 239.845 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1058005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058005 -514.26055 -514.26055 47.14889 26.51135 0.61664901 114.31867 -514.26055 0 1058100 -514.26061 -514.26061 4.3734064 3.1076116 2.2943332 7.7182742 -514.26061 0 1058200 -514.26061 -514.26061 3.0533431 1.9983417 2.5551485 4.6065389 -514.26061 0 1058300 -514.26062 -514.26062 3.141982 2.3473409 2.2234478 4.8551575 -514.26062 0 1058400 -514.26062 -514.26062 0.82616571 0.4925836 1.0735825 0.91233106 -514.26062 0 1058500 -514.26062 -514.26062 1.5824268 -0.46302828 3.5911195 1.6191892 -514.26062 0 1058600 -514.26062 -514.26062 0.38047182 0.12819777 0.69580567 0.31741202 -514.26062 0 1058700 -514.26062 -514.26062 0.15341684 0.17101969 0.12583563 0.16339522 -514.26062 0 1058800 -514.26062 -514.26062 -0.0082162216 -0.0084438647 -0.0097883537 -0.0064164462 -514.26062 0 1058900 -514.26062 -514.26062 -1.1442229e-05 0.00034992323 -0.00016499072 -0.00021925919 -514.26062 0 1058903 -514.26062 -514.26062 1.1888659e-05 1.9386492e-05 7.468721e-05 -5.8407725e-05 -514.26062 0 Loop time of 1.50391 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 = -514.260546526 -514.260620112 -514.260620112 Force two-norm initial, final = 0.0961861 1.35897e-07 Force max component initial, final = 0.0906498 5.92283e-08 Final line search alpha, max atom move = 1 5.92283e-08 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3433 | 1.3433 | 1.3433 | 0.0 | 89.32 Neigh | 0.012401 | 0.012401 | 0.012401 | 0.0 | 0.82 Comm | 0.035424 | 0.035424 | 0.035424 | 0.0 | 2.36 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Modify | 0.0010393 | 0.0010393 | 0.0010393 | 0.0 | 0.07 Other | | 0.1115 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27808 ave 27808 max 27808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27808 Ave neighs/atom = 239.724 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 : 1058903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058903 -514.28331 -514.28331 -63.346385 -25.186465 -21.463872 -143.38882 -514.28331 0 1059000 -514.28354 -514.28354 1.7893453 -1.4805028 3.6691752 3.1793637 -514.28354 0 1059100 -514.28354 -514.28354 1.3603384 0.98647069 1.7417207 1.3528237 -514.28354 0 1059200 -514.28354 -514.28354 0.00042366154 -0.011704759 0.0079903269 0.0049854172 -514.28354 0 1059300 -514.28354 -514.28354 0.00054005585 2.3920179e-05 0.00079776819 0.00079847918 -514.28354 0 1059400 -514.28354 -514.28354 2.8698294e-05 -9.7422136e-05 -8.1248642e-05 0.00026476566 -514.28354 0 1059484 -514.28354 -514.28354 1.7242979e-06 2.0942653e-06 1.7068894e-06 1.3717392e-06 -514.28354 0 Loop time of 1.00191 on 1 procs for 581 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.28331212 -514.283543678 -514.283543678 Force two-norm initial, final = 0.128874 2.63557e-09 Force max component initial, final = 0.113709 1.66061e-09 Final line search alpha, max atom move = 1 1.66061e-09 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87799 | 0.87799 | 0.87799 | 0.0 | 87.63 Neigh | 0.026036 | 0.026036 | 0.026036 | 0.0 | 2.60 Comm | 0.024212 | 0.024212 | 0.024212 | 0.0 | 2.42 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.01 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.07 Other | | 0.07287 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27833 ave 27833 max 27833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27833 Ave neighs/atom = 239.94 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 : 1059484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059484 -514.33362 -514.33362 -165.54431 -64.040875 -42.099671 -390.49238 -514.33362 0 1059500 -514.33444 -514.33444 -9.7189808 -47.868951 23.983113 -5.2711052 -514.33444 0 1059600 -514.33474 -514.33474 -45.880043 -35.421745 -68.398634 -33.81975 -514.33474 0 1059700 -514.33476 -514.33476 2.7766324 -3.0149485 6.4540475 4.8907983 -514.33476 0 1059800 -514.33476 -514.33476 0.084075069 -0.42974706 0.26432544 0.41764682 -514.33476 0 1059900 -514.33476 -514.33476 -0.014223655 0.077387645 -0.015508285 -0.10455033 -514.33476 0 1060000 -514.33476 -514.33476 -0.00028150869 -0.0032572641 0.0047573157 -0.0023445777 -514.33476 0 1060017 -514.33476 -514.33476 0.00011144224 -0.002079059 0.0022305668 0.00018281889 -514.33476 0 Loop time of 1.00843 on 1 procs for 533 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.333620653 -514.334764435 -514.334764435 Force two-norm initial, final = 0.33635 2.97231e-06 Force max component initial, final = 0.309627 1.76814e-06 Final line search alpha, max atom move = 1 1.76814e-06 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80403 | 0.80403 | 0.80403 | 0.0 | 79.73 Neigh | 0.10932 | 0.10932 | 0.10932 | 0.0 | 10.84 Comm | 0.027464 | 0.027464 | 0.027464 | 0.0 | 2.72 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.06 Other | | 0.06686 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27855 ave 27855 max 27855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27855 Ave neighs/atom = 240.129 Neighbor list builds = 158 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 : 1060017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060017 -514.41221 -514.41221 -255.66015 -80.22556 -63.075441 -623.67946 -514.41221 0 1060100 -514.4147 -514.4147 26.765123 -7.2688909 54.869959 32.694301 -514.4147 0 1060200 -514.41478 -514.41478 -3.0904052 -4.587715 0.41622774 -5.0997284 -514.41478 0 1060300 -514.41478 -514.41478 -0.19475453 -0.76698513 -0.13275659 0.31547815 -514.41478 0 1060400 -514.41478 -514.41478 0.09849809 0.053323868 0.088626455 0.15354395 -514.41478 0 1060500 -514.41478 -514.41478 0.015421666 0.066101913 -0.11653116 0.096694243 -514.41478 0 1060600 -514.41478 -514.41478 0.025381826 0.023756997 0.086447731 -0.034059249 -514.41478 0 1060700 -514.41478 -514.41478 -0.0035050883 -0.002814789 -0.010359212 0.0026587358 -514.41478 0 1060800 -514.41478 -514.41478 -7.4562649e-08 2.7387234e-07 -6.5778631e-07 1.6022602e-07 -514.41478 0 1060900 -514.41478 -514.41478 9.8661185e-08 1.6048547e-07 2.1053739e-07 -7.5039308e-08 -514.41478 0 1060998 -514.41478 -514.41478 -9.0308285e-10 6.1798475e-10 -1.8360018e-09 -1.4912315e-09 -514.41478 0 Loop time of 1.71398 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 = -514.412207691 -514.414778502 -514.414778502 Force two-norm initial, final = 0.530534 2.80871e-12 Force max component initial, final = 0.494383 1.45477e-12 Final line search alpha, max atom move = 1 1.45477e-12 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.495 | 1.495 | 1.495 | 0.0 | 87.22 Neigh | 0.052607 | 0.052607 | 0.052607 | 0.0 | 3.07 Comm | 0.04132 | 0.04132 | 0.04132 | 0.0 | 2.41 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.01 Modify | 0.0011427 | 0.0011427 | 0.0011427 | 0.0 | 0.07 Other | | 0.1237 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27888 ave 27888 max 27888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27888 Ave neighs/atom = 240.414 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 : 1060998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060998 -514.51971 -514.51971 -325.20571 -58.855156 -84.809637 -831.95234 -514.51971 0 1061000 -514.51984 -514.51984 -111.93947 -214.09989 -208.00319 86.284672 -514.51984 0 1061100 -514.52383 -514.52383 -5.6576498 -7.1571188 -8.4645516 -1.351279 -514.52383 0 1061200 -514.52385 -514.52385 2.1561412 7.3710463 4.3443787 -5.2470015 -514.52385 0 1061300 -514.52385 -514.52385 -0.2169381 -0.066697124 -0.34922817 -0.23488901 -514.52385 0 1061400 -514.52385 -514.52385 0.013129975 0.060510082 0.079097424 -0.10021758 -514.52385 0 1061500 -514.52385 -514.52385 0.0065185811 0.016204657 -0.0010032979 0.0043543844 -514.52385 0 1061568 -514.52385 -514.52385 0.00010064654 8.08278e-05 0.00018002639 4.1085433e-05 -514.52385 0 Loop time of 1.06246 on 1 procs for 570 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.519706592 -514.523852015 -514.523852015 Force two-norm initial, final = 0.701389 1.65492e-07 Force max component initial, final = 0.659202 1.42574e-07 Final line search alpha, max atom move = 1 1.42574e-07 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90057 | 0.90057 | 0.90057 | 0.0 | 84.76 Neigh | 0.058362 | 0.058362 | 0.058362 | 0.0 | 5.49 Comm | 0.026827 | 0.026827 | 0.026827 | 0.0 | 2.53 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.01 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.07 Other | | 0.07579 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27895 ave 27895 max 27895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27895 Ave neighs/atom = 240.474 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 : 1061568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061568 -514.65521 -514.65521 -366.84888 -0.47837094 -103.22899 -996.83929 -514.65521 0 1061600 -514.66006 -514.66006 40.533629 -182.9211 151.85346 152.66853 -514.66006 0 1061700 -514.66063 -514.66063 -11.33483 -15.161364 -6.6333709 -12.209756 -514.66063 0 1061800 -514.66064 -514.66064 -0.91030382 -1.6110713 -1.8841373 0.76429706 -514.66064 0 1061900 -514.66064 -514.66064 0.65319107 1.70099 -0.14413394 0.40271714 -514.66064 0 1062000 -514.66064 -514.66064 -0.098630734 -0.1473232 -0.11931544 -0.029253568 -514.66064 0 1062089 -514.66064 -514.66064 -6.1145237e-05 -4.8373701e-05 -6.4497413e-05 -7.0564598e-05 -514.66064 0 Loop time of 0.955812 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 = -514.655210577 -514.660638285 -514.660638285 Force two-norm initial, final = 0.836564 1.61447e-07 Force max component initial, final = 0.789451 5.58829e-08 Final line search alpha, max atom move = 1 5.58829e-08 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7974 | 0.7974 | 0.7974 | 0.0 | 83.43 Neigh | 0.067295 | 0.067295 | 0.067295 | 0.0 | 7.04 Comm | 0.024546 | 0.024546 | 0.024546 | 0.0 | 2.57 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.0006094 | 0.0006094 | 0.0006094 | 0.0 | 0.06 Other | | 0.06584 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27914 ave 27914 max 27914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27914 Ave neighs/atom = 240.638 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 : 1062089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062089 -514.8147 -514.8147 -375.9797 84.641093 -112.5755 -1100.0047 -514.8147 0 1062100 -514.81894 -514.81894 -46.031016 27.493924 -26.000882 -139.58609 -514.81894 0 1062200 -514.82071 -514.82071 -9.3564839 -12.804457 -2.3569806 -12.908014 -514.82071 0 1062300 -514.82075 -514.82075 -0.98538424 -3.7816014 0.62505151 0.20039718 -514.82075 0 1062400 -514.82076 -514.82076 -0.20235501 -1.2416435 0.372301 0.26227746 -514.82076 0 1062500 -514.82076 -514.82076 -0.32689865 -0.79597798 -0.34916714 0.16444917 -514.82076 0 1062600 -514.82076 -514.82076 -0.0004116222 -0.00060552675 -0.0015593263 0.00092998643 -514.82076 0 1062700 -514.82076 -514.82076 -2.8361676e-06 5.5381819e-06 -1.3623331e-05 -4.2335327e-07 -514.82076 0 1062800 -514.82076 -514.82076 5.0472063e-09 6.5077671e-08 -3.5606112e-08 -1.4329941e-08 -514.82076 0 1062884 -514.82076 -514.82076 -2.3155738e-09 4.2333458e-08 2.0672354e-08 -6.9952533e-08 -514.82076 0 Loop time of 1.40806 on 1 procs for 795 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.814700974 -514.820756625 -514.820756625 Force two-norm initial, final = 0.924063 6.84824e-11 Force max component initial, final = 0.870685 5.53708e-11 Final line search alpha, max atom move = 1 5.53708e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2193 | 1.2193 | 1.2193 | 0.0 | 86.59 Neigh | 0.052985 | 0.052985 | 0.052985 | 0.0 | 3.76 Comm | 0.03453 | 0.03453 | 0.03453 | 0.0 | 2.45 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00090742 | 0.00090742 | 0.00090742 | 0.0 | 0.06 Other | | 0.1002 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27926 ave 27926 max 27926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27926 Ave neighs/atom = 240.741 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 : 1062884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062884 -514.99035 -514.99035 -352.45978 179.92326 -108.24894 -1129.0536 -514.99035 0 1062900 -514.99524 -514.99524 -27.819176 200.48369 -384.69059 100.74937 -514.99524 0 1063000 -514.99624 -514.99624 -2.8549276 -4.7453643 0.19423789 -4.0136563 -514.99624 0 1063100 -514.99625 -514.99625 -2.3957472 -0.57574003 -2.7412335 -3.8702682 -514.99625 0 1063200 -514.99625 -514.99625 0.29332422 -0.53362329 0.10232986 1.3112661 -514.99625 0 1063300 -514.99625 -514.99625 1.0346984 1.8933266 2.3927069 -1.1819382 -514.99625 0 1063400 -514.99625 -514.99625 -0.066417194 0.2417931 -0.132609 -0.30843568 -514.99625 0 1063500 -514.99625 -514.99625 0.0056274706 -0.016835527 0.0075546827 0.026163256 -514.99625 0 1063543 -514.99625 -514.99625 -0.0079349158 -0.018876952 -0.10930518 0.10437738 -514.99625 0 Loop time of 1.15736 on 1 procs for 659 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.99035371 -514.996246361 -514.996246361 Force two-norm initial, final = 0.955369 0.000134119 Force max component initial, final = 0.893218 8.64404e-05 Final line search alpha, max atom move = 1 8.64404e-05 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0068 | 1.0068 | 1.0068 | 0.0 | 86.99 Neigh | 0.038775 | 0.038775 | 0.038775 | 0.0 | 3.35 Comm | 0.028032 | 0.028032 | 0.028032 | 0.0 | 2.42 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.07 Other | | 0.08281 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27926 ave 27926 max 27926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27926 Ave neighs/atom = 240.741 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 : 1063543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063543 -515.17104 -515.17104 -306.54965 258.19986 -90.182133 -1087.6667 -515.17104 0 1063600 -515.17592 -515.17592 65.097653 -44.771488 134.51562 105.54883 -515.17592 0 1063700 -515.17612 -515.17612 -7.077121 5.8421658 -1.8530605 -25.220468 -515.17612 0 1063800 -515.17613 -515.17613 -0.3000745 -9.0848048 13.09956 -4.9149785 -515.17613 0 1063900 -515.17614 -515.17614 9.1528611 15.140872 8.48389 3.8338214 -515.17614 0 1064000 -515.17614 -515.17614 -0.013834229 -0.037454108 -0.043156802 0.039108224 -515.17614 0 1064100 -515.17614 -515.17614 -0.0005198352 -0.02125189 -0.00059512937 0.020287514 -515.17614 0 1064200 -515.17614 -515.17614 -0.00076246199 -0.00097168733 -0.00034766296 -0.00096803568 -515.17614 0 1064300 -515.17614 -515.17614 -1.6374842e-08 9.063602e-08 1.0199051e-09 -1.4078045e-07 -515.17614 0 1064366 -515.17614 -515.17614 -4.2297151e-09 -2.1998474e-09 -5.414096e-09 -5.075202e-09 -515.17614 0 Loop time of 1.49632 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 = -515.171038146 -515.176136142 -515.176136142 Force two-norm initial, final = 0.931355 1.10801e-11 Force max component initial, final = 0.860091 4.28004e-12 Final line search alpha, max atom move = 1 4.28004e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2551 | 1.2551 | 1.2551 | 0.0 | 83.88 Neigh | 0.099764 | 0.099764 | 0.099764 | 0.0 | 6.67 Comm | 0.037794 | 0.037794 | 0.037794 | 0.0 | 2.53 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.02 Modify | 0.00098181 | 0.00098181 | 0.00098181 | 0.0 | 0.07 Other | | 0.1025 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27932 ave 27932 max 27932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27932 Ave neighs/atom = 240.793 Neighbor list builds = 142 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 : 1064366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064366 -515.34399 -515.34399 -256.80291 287.52639 -65.404067 -992.53104 -515.34399 0 1064400 -515.34759 -515.34759 -18.58459 -3.4288273 22.167792 -74.492735 -515.34759 0 1064500 -515.34795 -515.34795 6.5332904 -2.4336197 22.37595 -0.34245891 -515.34795 0 1064600 -515.34797 -515.34797 -0.69977165 -1.0293878 -0.02122663 -1.0487006 -515.34797 0 1064700 -515.34797 -515.34797 -0.94006663 -0.83228471 -1.1495072 -0.838408 -515.34797 0 1064800 -515.34797 -515.34797 -0.026544776 -0.086943728 -0.015752934 0.023062334 -515.34797 0 1064900 -515.34797 -515.34797 -0.0068299307 0.014264397 -0.017411283 -0.017342907 -515.34797 0 1064969 -515.34797 -515.34797 0.00029884975 7.5201088e-05 0.00061891306 0.00020243511 -515.34797 0 Loop time of 1.08171 on 1 procs for 603 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.343994042 -515.347968024 -515.347968024 Force two-norm initial, final = 0.858199 1.69082e-06 Force max component initial, final = 0.784578 4.89136e-07 Final line search alpha, max atom move = 1 4.89136e-07 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92367 | 0.92367 | 0.92367 | 0.0 | 85.39 Neigh | 0.054223 | 0.054223 | 0.054223 | 0.0 | 5.01 Comm | 0.026805 | 0.026805 | 0.026805 | 0.0 | 2.48 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 0.07 Other | | 0.07611 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27920 ave 27920 max 27920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27920 Ave neighs/atom = 240.69 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 : 1064969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064969 -515.49672 -515.49672 -210.39475 256.41632 -35.722126 -851.87844 -515.49672 0 1065000 -515.49922 -515.49922 -79.901125 31.244317 -135.88599 -135.0617 -515.49922 0 1065100 -515.49947 -515.49947 0.19034008 0.080877708 2.120939 -1.6307965 -515.49947 0 1065200 -515.49947 -515.49947 -1.0436856 -4.9808623 0.045074647 1.8047308 -515.49947 0 1065300 -515.49947 -515.49947 -0.16470722 -0.14366604 -0.093605523 -0.25685011 -515.49947 0 1065400 -515.49947 -515.49947 0.014677967 0.017839289 0.011531829 0.014662783 -515.49947 0 1065500 -515.49947 -515.49947 -9.7176448e-05 0.00014020076 0.00037407427 -0.00080580438 -515.49947 0 1065600 -515.49947 -515.49947 -0.00012144639 -0.00022185472 -0.00015541123 1.2926794e-05 -515.49947 0 1065639 -515.49947 -515.49947 9.4595263e-06 5.3939215e-06 1.3693013e-05 9.2916449e-06 -515.49947 0 Loop time of 1.17479 on 1 procs for 670 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.496722551 -515.499468617 -515.499468617 Force two-norm initial, final = 0.736915 1.49277e-08 Force max component initial, final = 0.673207 1.08194e-08 Final line search alpha, max atom move = 1 1.08194e-08 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.015 | 1.015 | 1.015 | 0.0 | 86.40 Neigh | 0.047345 | 0.047345 | 0.047345 | 0.0 | 4.03 Comm | 0.028607 | 0.028607 | 0.028607 | 0.0 | 2.44 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 0.07 Other | | 0.08293 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27920 ave 27920 max 27920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27920 Ave neighs/atom = 240.69 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 : 1065639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065639 -515.61829 -515.61829 -167.68934 169.87487 0.63044762 -673.57334 -515.61829 0 1065700 -515.61984 -515.61984 -7.2954135 -6.5602751 -8.1923738 -7.1335917 -515.61984 0 1065800 -515.6199 -515.6199 0.41740523 -1.6468492 0.2839728 2.6150921 -515.6199 0 1065900 -515.6199 -515.6199 -1.8316846 -0.68271223 -2.1636437 -2.648698 -515.6199 0 1066000 -515.6199 -515.6199 -0.5735265 0.55926597 -1.5785654 -0.70128002 -515.6199 0 1066100 -515.6199 -515.6199 0.35174393 0.20598846 0.45923983 0.39000352 -515.6199 0 1066180 -515.6199 -515.6199 0.027297199 -0.041604321 0.025084453 0.098411465 -515.6199 0 Loop time of 0.939319 on 1 procs for 541 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.61828891 -515.619897116 -515.619897116 Force two-norm initial, final = 0.574565 9.11352e-05 Force max component initial, final = 0.53219 7.77643e-05 Final line search alpha, max atom move = 1 7.77643e-05 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82077 | 0.82077 | 0.82077 | 0.0 | 87.38 Neigh | 0.0289 | 0.0289 | 0.0289 | 0.0 | 3.08 Comm | 0.022551 | 0.022551 | 0.022551 | 0.0 | 2.40 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.07 Other | | 0.06632 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27917 ave 27917 max 27917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27917 Ave neighs/atom = 240.664 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 : 1066180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066180 -515.70049 -515.70049 -128.95014 40.590024 42.754064 -470.19451 -515.70049 0 1066200 -515.70107 -515.70107 -1.3666952 -40.730947 20.691823 15.939038 -515.70107 0 1066300 -515.70121 -515.70121 -12.635754 -5.2407858 -19.356745 -13.309731 -515.70121 0 1066400 -515.70122 -515.70122 -0.596838 0.62481016 -3.9334076 1.5180834 -515.70122 0 1066500 -515.70122 -515.70122 -0.1256004 -1.5429472 0.081268875 1.0848771 -515.70122 0 1066600 -515.70122 -515.70122 0.00095500225 -0.0053888319 0.011117857 -0.0028640183 -515.70122 0 1066700 -515.70122 -515.70122 1.4382864e-06 2.3594461e-06 -9.5892448e-06 1.1544658e-05 -515.70122 0 1066800 -515.70122 -515.70122 2.164438e-07 9.721528e-07 -2.5638472e-07 -6.643668e-08 -515.70122 0 1066845 -515.70122 -515.70122 -8.865156e-09 -9.2896743e-09 -6.5617019e-09 -1.0744092e-08 -515.70122 0 Loop time of 1.17231 on 1 procs for 665 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.700493771 -515.701218365 -515.701218365 Force two-norm initial, final = 0.391444 1.73987e-11 Force max component initial, final = 0.371445 8.48831e-12 Final line search alpha, max atom move = 1 8.48831e-12 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.003 | 1.003 | 1.003 | 0.0 | 85.56 Neigh | 0.057591 | 0.057591 | 0.057591 | 0.0 | 4.91 Comm | 0.029098 | 0.029098 | 0.029098 | 0.0 | 2.48 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.07 Other | | 0.0816 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27908 ave 27908 max 27908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27908 Ave neighs/atom = 240.586 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 : 1066845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066845 -515.73877 -515.73877 -93.553611 -111.78851 88.03819 -256.91051 -515.73877 0 1066900 -515.73895 -515.73895 10.303719 4.9511346 15.434672 10.525352 -515.73895 0 1067000 -515.73896 -515.73896 2.198207 2.9657374 2.4687905 1.1600932 -515.73896 0 1067100 -515.73896 -515.73896 -0.66077728 -0.46433609 -0.046897682 -1.4710981 -515.73896 0 1067200 -515.73896 -515.73896 -0.60528105 -0.69363607 -0.61754908 -0.50465802 -515.73896 0 1067300 -515.73896 -515.73896 0.00024551274 0.00014818317 0.0002523313 0.00033602375 -515.73896 0 1067400 -515.73896 -515.73896 3.8027234e-06 7.6953448e-05 -8.4930185e-05 1.9384907e-05 -515.73896 0 1067500 -515.73896 -515.73896 -1.1147521e-07 4.820557e-07 -8.2678829e-07 1.0306971e-08 -515.73896 0 1067530 -515.73896 -515.73896 -1.1141637e-08 -1.2258645e-07 -2.82363e-08 1.1739784e-07 -515.73896 0 Loop time of 1.20634 on 1 procs for 685 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.738765312 -515.73895837 -515.73895837 Force two-norm initial, final = 0.23883 1.39892e-10 Force max component initial, final = 0.202934 9.68274e-11 Final line search alpha, max atom move = 1 9.68274e-11 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0563 | 1.0563 | 1.0563 | 0.0 | 87.56 Neigh | 0.033682 | 0.033682 | 0.033682 | 0.0 | 2.79 Comm | 0.028789 | 0.028789 | 0.028789 | 0.0 | 2.39 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.07 Other | | 0.08658 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27933 ave 27933 max 27933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27933 Ave neighs/atom = 240.802 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 : 1067530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067530 -515.73258 -515.73258 -58.753761 -263.14154 133.9152 -47.034949 -515.73258 0 1067600 -515.73261 -515.73261 2.8276976 3.745954 -1.0430322 5.780171 -515.73261 0 1067700 -515.73261 -515.73261 0.28196691 -0.11504629 0.19917587 0.76177114 -515.73261 0 1067800 -515.73261 -515.73261 -0.010518341 -0.0049101858 -0.00069331558 -0.02595152 -515.73261 0 1067900 -515.73261 -515.73261 0.0022753078 -0.00059796509 -0.0016648298 0.0090887183 -515.73261 0 1067986 -515.73261 -515.73261 -7.6262542e-07 -1.5585948e-06 -1.3369062e-06 6.0762474e-07 -515.73261 0 Loop time of 0.766538 on 1 procs for 456 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.732583093 -515.732613647 -515.732613647 Force two-norm initial, final = 0.236778 1.71196e-09 Force max component initial, final = 0.207843 1.23116e-09 Final line search alpha, max atom move = 1 1.23116e-09 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68981 | 0.68981 | 0.68981 | 0.0 | 89.99 Neigh | 0.0017271 | 0.0017271 | 0.0017271 | 0.0 | 0.23 Comm | 0.017735 | 0.017735 | 0.017735 | 0.0 | 2.31 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.07 Other | | 0.05663 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27933 ave 27933 max 27933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27933 Ave neighs/atom = 240.802 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 : 1067986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067986 -515.68541 -515.68541 -20.679133 -388.44137 178.03296 148.37101 -515.68541 0 1068000 -515.68558 -515.68558 11.387198 -4.4395561 65.549735 -26.948584 -515.68558 0 1068100 -515.6856 -515.6856 1.2739966 1.3491987 1.0994041 1.373387 -515.6856 0 1068200 -515.6856 -515.6856 0.0095184851 0.0058178225 0.0027788033 0.019958829 -515.6856 0 1068300 -515.6856 -515.6856 0.00011204646 0.00010852152 0.00048920969 -0.00026159183 -515.6856 0 1068400 -515.6856 -515.6856 -8.9037688e-08 3.4169326e-06 -6.6623714e-06 2.9783258e-06 -515.6856 0 1068453 -515.6856 -515.6856 -1.3317491e-08 -1.336948e-08 -9.1089119e-09 -1.7474081e-08 -515.6856 0 Loop time of 0.81379 on 1 procs for 467 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.68541463 -515.685599691 -515.685599691 Force two-norm initial, final = 0.36237 2.51474e-11 Force max component initial, final = 0.306801 1.38005e-11 Final line search alpha, max atom move = 1 1.38005e-11 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71849 | 0.71849 | 0.71849 | 0.0 | 88.29 Neigh | 0.015971 | 0.015971 | 0.015971 | 0.0 | 1.96 Comm | 0.019148 | 0.019148 | 0.019148 | 0.0 | 2.35 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.07 Other | | 0.05952 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27937 ave 27937 max 27937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27937 Ave neighs/atom = 240.836 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 : 1068453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068453 -515.60417 -515.60417 20.622676 -471.60753 214.00669 319.46886 -515.60417 0 1068500 -515.60471 -515.60471 -3.5169398 7.4426345 -8.2535343 -9.7399196 -515.60471 0 1068600 -515.60473 -515.60473 2.4819677 2.6421579 4.4292594 0.37448577 -515.60473 0 1068700 -515.60473 -515.60473 0.12986155 0.1345082 0.046379301 0.20869715 -515.60473 0 1068800 -515.60473 -515.60473 0.22686372 0.054314094 0.080734398 0.54554267 -515.60473 0 1068900 -515.60473 -515.60473 0.00078105448 0.0038884933 -0.0051071263 0.0035617964 -515.60473 0 1069000 -515.60473 -515.60473 0.00020242258 0.00078591198 -0.00050958442 0.00033094019 -515.60473 0 1069100 -515.60473 -515.60473 5.4564331e-07 3.9057531e-09 7.8881064e-08 1.5541431e-06 -515.60473 0 Loop time of 1.07335 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 = -515.604170966 -515.604726261 -515.604726261 Force two-norm initial, final = 0.492298 1.81169e-09 Force max component initial, final = 0.372488 1.22738e-09 Final line search alpha, max atom move = 1 1.22738e-09 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94684 | 0.94684 | 0.94684 | 0.0 | 88.21 Neigh | 0.023244 | 0.023244 | 0.023244 | 0.0 | 2.17 Comm | 0.025444 | 0.025444 | 0.025444 | 0.0 | 2.37 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.07 Other | | 0.07693 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27959 ave 27959 max 27959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27959 Ave neighs/atom = 241.026 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 : 1069100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069100 -515.49824 -515.49824 64.026577 -504.10846 236.20692 459.98127 -515.49824 0 1069200 -515.49925 -515.49925 8.8385332 3.4227651 -4.6621102 27.754945 -515.49925 0 1069300 -515.49925 -515.49925 0.078219271 -0.34436292 0.30750814 0.2715126 -515.49925 0 1069379 -515.49925 -515.49925 0.0057155197 0.011535811 0.023825991 -0.018215243 -515.49925 0 Loop time of 0.487102 on 1 procs for 279 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.498237312 -515.499253044 -515.499253044 Force two-norm initial, final = 0.588116 3.74637e-05 Force max component initial, final = 0.398172 1.8818e-05 Final line search alpha, max atom move = 1 1.8818e-05 Iterations, force evaluations = 279 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42372 | 0.42372 | 0.42372 | 0.0 | 86.99 Neigh | 0.016551 | 0.016551 | 0.016551 | 0.0 | 3.40 Comm | 0.011671 | 0.011671 | 0.011671 | 0.0 | 2.40 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.01 Modify | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.07 Other | | 0.03479 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27943 ave 27943 max 27943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27943 Ave neighs/atom = 240.888 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 : 1069379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069379 -515.37838 -515.37838 110.34861 -481.14541 243.02141 569.16984 -515.37838 0 1069400 -515.3797 -515.3797 -85.051649 -153.40813 -5.613175 -96.133641 -515.3797 0 1069500 -515.37983 -515.37983 0.092339745 5.5851439 -0.79182663 -4.516298 -515.37983 0 1069600 -515.37983 -515.37983 -0.6663974 -1.8951704 -1.208035 1.1040132 -515.37983 0 1069700 -515.37983 -515.37983 -0.047331149 -0.029406067 -0.099510342 -0.013077037 -515.37983 0 1069800 -515.37983 -515.37983 -0.00049219913 0.0034881668 0.00095360298 -0.0059183671 -515.37983 0 1069900 -515.37983 -515.37983 -3.3349265e-07 -5.7655914e-06 4.9124075e-06 -1.4729407e-07 -515.37983 0 1070000 -515.37983 -515.37983 1.3236894e-08 -4.0357419e-08 -1.3673985e-09 8.14355e-08 -515.37983 0 1070028 -515.37983 -515.37983 -1.6352615e-09 -9.8757433e-10 -4.0943782e-09 1.7616815e-10 -515.37983 0 Loop time of 1.14586 on 1 procs for 649 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.378380921 -515.379832609 -515.379832609 Force two-norm initial, final = 0.641715 6.36706e-12 Force max component initial, final = 0.449596 3.23423e-12 Final line search alpha, max atom move = 1 3.23423e-12 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0022 | 1.0022 | 1.0022 | 0.0 | 87.46 Neigh | 0.031228 | 0.031228 | 0.031228 | 0.0 | 2.73 Comm | 0.027629 | 0.027629 | 0.027629 | 0.0 | 2.41 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.07 Other | | 0.08381 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 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 : 1070028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070028 -515.25569 -515.25569 157.84978 -406.55324 233.83479 646.26778 -515.25569 0 1070100 -515.25743 -515.25743 8.0693836 8.164164 7.968283 8.075704 -515.25743 0 1070200 -515.25745 -515.25745 0.57680062 -1.1269893 0.60163252 2.2557587 -515.25745 0 1070300 -515.25745 -515.25745 -1.1377565 -1.3699531 -0.73316317 -1.3101533 -515.25745 0 1070400 -515.25745 -515.25745 -0.013525324 -0.011225181 -0.32114897 0.29179818 -515.25745 0 1070500 -515.25745 -515.25745 -0.0044484505 -0.045874769 0.062581939 -0.030052521 -515.25745 0 1070522 -515.25745 -515.25745 -0.099812955 -0.089884076 -0.11864845 -0.090906339 -515.25745 0 Loop time of 0.854397 on 1 procs for 494 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.255687324 -515.257454504 -515.257454504 Force two-norm initial, final = 0.656225 0.000138031 Force max component initial, final = 0.510559 9.37411e-05 Final line search alpha, max atom move = 1 9.37411e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73029 | 0.73029 | 0.73029 | 0.0 | 85.47 Neigh | 0.042314 | 0.042314 | 0.042314 | 0.0 | 4.95 Comm | 0.021291 | 0.021291 | 0.021291 | 0.0 | 2.49 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.07 Other | | 0.05978 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27923 ave 27923 max 27923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27923 Ave neighs/atom = 240.716 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 : 1070522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070522 -515.14045 -515.14045 197.83838 -297.46991 210.1719 680.81315 -515.14045 0 1070600 -515.14231 -515.14231 -14.328827 -53.455591 17.688292 -7.2191827 -515.14231 0 1070700 -515.14232 -515.14232 -0.64258653 -2.5672782 -0.74604361 1.3855623 -515.14232 0 1070800 -515.14232 -515.14232 -0.13243949 0.16056683 -0.17696902 -0.38091629 -515.14232 0 1070900 -515.14232 -515.14232 -0.04531677 -0.010635204 0.025638554 -0.15095366 -515.14232 0 1071000 -515.14232 -515.14232 0.10515296 0.11270006 0.10971181 0.093047 -515.14232 0 1071100 -515.14232 -515.14232 -0.026846857 -0.0028702866 -0.014425661 -0.063244623 -515.14232 0 1071200 -515.14232 -515.14232 0.0075254111 0.0048215077 0.0040454037 0.013709322 -515.14232 0 1071277 -515.14232 -515.14232 0.00054729449 0.0017549459 -0.0032056506 0.0030925881 -515.14232 0 Loop time of 1.3112 on 1 procs for 755 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.140452482 -515.142319319 -515.142319319 Force two-norm initial, final = 0.63591 3.83533e-06 Force max component initial, final = 0.537942 2.53332e-06 Final line search alpha, max atom move = 1 2.53332e-06 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1464 | 1.1464 | 1.1464 | 0.0 | 87.43 Neigh | 0.037027 | 0.037027 | 0.037027 | 0.0 | 2.82 Comm | 0.031707 | 0.031707 | 0.031707 | 0.0 | 2.42 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.0009377 | 0.0009377 | 0.0009377 | 0.0 | 0.07 Other | | 0.09496 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 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 : 1071277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071277 -515.0411 -515.0411 219.16988 -180.43101 175.30648 662.63418 -515.0411 0 1071300 -515.04248 -515.04248 -169.35524 6.160662 -266.28956 -247.93682 -515.04248 0 1071400 -515.04279 -515.04279 -10.139603 -25.997315 -9.397624 4.9761285 -515.04279 0 1071500 -515.04279 -515.04279 -0.79251032 -2.2124004 -0.44505874 0.2799282 -515.04279 0 1071600 -515.04279 -515.04279 -0.28294022 -1.0071343 0.15695429 0.0013593516 -515.04279 0 1071700 -515.04279 -515.04279 -0.45896943 -0.84213642 -0.28003403 -0.25473783 -515.04279 0 1071800 -515.04279 -515.04279 0.0096989538 0.010756396 -0.0039471897 0.022287655 -515.04279 0 1071854 -515.04279 -515.04279 0.0043161848 0.0018056017 0.0061183057 0.0050246471 -515.04279 0 Loop time of 1.01184 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 = -515.041099033 -515.042789542 -515.042789542 Force two-norm initial, final = 0.583642 6.42762e-06 Force max component initial, final = 0.523689 4.8364e-06 Final line search alpha, max atom move = 1 4.8364e-06 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86721 | 0.86721 | 0.86721 | 0.0 | 85.71 Neigh | 0.047156 | 0.047156 | 0.047156 | 0.0 | 4.66 Comm | 0.025026 | 0.025026 | 0.025026 | 0.0 | 2.47 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.07 Other | | 0.07164 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27927 ave 27927 max 27927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27927 Ave neighs/atom = 240.75 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 : 1071854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071854 -514.96364 -514.96364 210.78406 -89.923841 132.50117 589.77485 -514.96364 0 1071900 -514.96482 -514.96482 -31.666218 -76.582324 -33.561387 15.145057 -514.96482 0 1072000 -514.9649 -514.9649 -1.6872746 -1.9875786 -0.7010291 -2.3732162 -514.9649 0 1072100 -514.9649 -514.9649 1.0786727 1.7281601 0.45536249 1.0524955 -514.9649 0 1072200 -514.96491 -514.96491 -0.0011506248 0.0093149702 -0.035251938 0.022485093 -514.96491 0 1072300 -514.96491 -514.96491 2.2345909e-06 2.6781532e-06 1.4576601e-06 2.5679594e-06 -514.96491 0 1072335 -514.96491 -514.96491 -2.2363715e-07 -2.0467957e-07 -1.5420877e-07 -3.1202312e-07 -514.96491 0 Loop time of 0.86912 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 = -514.963641938 -514.964905005 -514.964905005 Force two-norm initial, final = 0.501568 3.77984e-10 Force max component initial, final = 0.466216 2.46648e-10 Final line search alpha, max atom move = 1 2.46648e-10 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73755 | 0.73755 | 0.73755 | 0.0 | 84.86 Neigh | 0.0479 | 0.0479 | 0.0479 | 0.0 | 5.51 Comm | 0.021959 | 0.021959 | 0.021959 | 0.0 | 2.53 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.07 Other | | 0.06093 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27931 ave 27931 max 27931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27931 Ave neighs/atom = 240.784 Neighbor list builds = 70 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1072335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072335 -514.91174 -514.91174 173.93589 -34.347874 86.166776 469.98877 -514.91174 0 1072400 -514.91244 -514.91244 -37.970388 -30.635945 -52.528089 -30.747131 -514.91244 0 1072500 -514.91246 -514.91246 1.7440721 1.5680202 2.1901633 1.4740328 -514.91246 0 1072600 -514.91246 -514.91246 -0.0078314151 -0.0087207252 -0.0067970907 -0.0079764295 -514.91246 0 1072602 -514.91246 -514.91246 -0.00065103701 0.042757838 -0.079930004 0.035219055 -514.91246 0 Loop time of 0.487381 on 1 procs for 267 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.911738143 -514.912458902 -514.912458902 Force two-norm initial, final = 0.390542 7.71725e-05 Force max component initial, final = 0.371609 6.32113e-05 Final line search alpha, max atom move = 1 6.32113e-05 Iterations, force evaluations = 267 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4039 | 0.4039 | 0.4039 | 0.0 | 82.87 Neigh | 0.037338 | 0.037338 | 0.037338 | 0.0 | 7.66 Comm | 0.012648 | 0.012648 | 0.012648 | 0.0 | 2.60 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.06 Other | | 0.03311 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27925 ave 27925 max 27925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27925 Ave neighs/atom = 240.733 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 : 1072602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072602 -514.88699 -514.88699 118.64783 -1.6293443 40.229791 317.34305 -514.88699 0 1072700 -514.88725 -514.88725 -2.5298376 0.25950313 -4.2861906 -3.5628253 -514.88725 0 1072800 -514.88725 -514.88725 -1.4049769 -1.934574 -0.74301681 -1.5373399 -514.88725 0 1072900 -514.88725 -514.88725 -0.013568344 -0.046813753 0.0073896464 -0.0012809256 -514.88725 0 1073000 -514.88725 -514.88725 -0.00031561513 0.00046539622 -0.0009654275 -0.00044681412 -514.88725 0 1073048 -514.88725 -514.88725 -0.00010388022 0.00039160212 -0.00073189282 2.8650049e-05 -514.88725 0 Loop time of 0.772102 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 = -514.886993523 -514.887253802 -514.887253802 Force two-norm initial, final = 0.257843 6.59377e-07 Force max component initial, final = 0.250962 5.78877e-07 Final line search alpha, max atom move = 1 5.78877e-07 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67783 | 0.67783 | 0.67783 | 0.0 | 87.79 Neigh | 0.019266 | 0.019266 | 0.019266 | 0.0 | 2.50 Comm | 0.018407 | 0.018407 | 0.018407 | 0.0 | 2.38 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.07 Other | | 0.05596 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27921 ave 27921 max 27921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27921 Ave neighs/atom = 240.698 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 : 1073048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073048 -514.88961 -514.88961 51.75829 16.307294 -3.8971313 142.86471 -514.88961 0 1073100 -514.88965 -514.88965 3.7475248 -0.40344621 8.8663816 2.7796389 -514.88965 0 1073200 -514.88965 -514.88965 0.99164342 -0.53757367 1.5060988 2.0064051 -514.88965 0 1073300 -514.88965 -514.88965 0.11845815 0.19402088 0.30694016 -0.1455866 -514.88965 0 1073400 -514.88965 -514.88965 0.051855529 -0.036152698 0.056485689 0.1352336 -514.88965 0 1073500 -514.88965 -514.88965 0.00014377736 0.0020076236 -0.0022935951 0.00071730358 -514.88965 0 1073515 -514.88965 -514.88965 -0.0041142392 -0.0085499516 0.00047981653 -0.0042725824 -514.88965 0 Loop time of 0.804352 on 1 procs for 467 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.889612037 -514.889650535 -514.889650535 Force two-norm initial, final = 0.11555 7.68226e-06 Force max component initial, final = 0.112994 6.76256e-06 Final line search alpha, max atom move = 1 6.76256e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71493 | 0.71493 | 0.71493 | 0.0 | 88.88 Neigh | 0.010143 | 0.010143 | 0.010143 | 0.0 | 1.26 Comm | 0.018874 | 0.018874 | 0.018874 | 0.0 | 2.35 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.07 Other | | 0.05973 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27919 ave 27919 max 27919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27919 Ave neighs/atom = 240.681 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 : 1073515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073515 -514.91906 -514.91906 -20.220965 28.922913 -47.084821 -42.500986 -514.91906 0 1073600 -514.91919 -514.91919 -5.6534736 -1.4456299 -10.221628 -5.2931627 -514.91919 0 1073700 -514.91919 -514.91919 1.3617626 -0.81948426 0.91322163 3.9915504 -514.91919 0 1073800 -514.91919 -514.91919 -1.7412564 -3.2509092 -1.6155569 -0.35730315 -514.91919 0 1073900 -514.91919 -514.91919 -0.37333999 -0.27622793 -0.33170162 -0.51209042 -514.91919 0 1074000 -514.91919 -514.91919 -0.024779035 -0.018011704 -0.040594648 -0.015730754 -514.91919 0 1074100 -514.91919 -514.91919 1.7223864e-06 -1.4338215e-05 9.5570446e-05 -7.6065071e-05 -514.91919 0 1074200 -514.91919 -514.91919 6.045251e-06 1.2338371e-05 1.063384e-05 -4.8364584e-06 -514.91919 0 1074279 -514.91919 -514.91919 3.3728823e-08 3.1191207e-08 9.7125736e-09 6.0282689e-08 -514.91919 0 Loop time of 1.32942 on 1 procs for 764 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.919063406 -514.919193669 -514.919193669 Force two-norm initial, final = 0.0799032 1.25516e-10 Force max component initial, final = 0.0372417 4.76799e-11 Final line search alpha, max atom move = 1 4.76799e-11 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1842 | 1.1842 | 1.1842 | 0.0 | 89.08 Neigh | 0.013418 | 0.013418 | 0.013418 | 0.0 | 1.01 Comm | 0.031243 | 0.031243 | 0.031243 | 0.0 | 2.35 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00089931 | 0.00089931 | 0.00089931 | 0.0 | 0.07 Other | | 0.09944 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 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 : 1074279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074279 -514.97405 -514.97405 -88.334883 47.944873 -89.983606 -222.96592 -514.97405 0 1074300 -514.9745 -514.9745 -3.9417567 -9.2505346 -3.2512235 0.67648819 -514.9745 0 1074400 -514.97455 -514.97455 -0.84599306 -0.81004136 -0.92338934 -0.80454848 -514.97455 0 1074500 -514.97455 -514.97455 0.67209183 0.90463188 0.60522142 0.5064222 -514.97455 0 1074600 -514.97455 -514.97455 0.13272905 0.12381874 0.038871969 0.23549642 -514.97455 0 1074700 -514.97455 -514.97455 -0.0075748808 -0.0074688203 0.0030295586 -0.018285381 -514.97455 0 1074800 -514.97455 -514.97455 -0.0029603119 -0.0083261935 -0.019142427 0.018587685 -514.97455 0 1074900 -514.97455 -514.97455 -1.4964454e-05 6.0665704e-05 0.00029978502 -0.00040534409 -514.97455 0 1075000 -514.97455 -514.97455 -8.2721821e-06 -7.2758032e-06 -9.6477619e-06 -7.8929811e-06 -514.97455 0 1075100 -514.97455 -514.97455 2.2894861e-08 3.0741009e-09 8.0826594e-09 5.7527822e-08 -514.97455 0 1075157 -514.97455 -514.97455 -1.1732899e-08 -2.5546875e-08 -6.7397728e-09 -2.9120487e-09 -514.97455 0 Loop time of 1.5204 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 = -514.974051324 -514.974554951 -514.974554951 Force two-norm initial, final = 0.219097 2.22696e-11 Force max component initial, final = 0.176347 2.0203e-11 Final line search alpha, max atom move = 1 2.0203e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3485 | 1.3485 | 1.3485 | 0.0 | 88.69 Neigh | 0.022138 | 0.022138 | 0.022138 | 0.0 | 1.46 Comm | 0.035925 | 0.035925 | 0.035925 | 0.0 | 2.36 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.0010509 | 0.0010509 | 0.0010509 | 0.0 | 0.07 Other | | 0.1126 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27939 ave 27939 max 27939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27939 Ave neighs/atom = 240.853 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 : 1075157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075157 -515.05213 -515.05213 -137.43962 95.914845 -130.75929 -377.47442 -515.05213 0 1075200 -515.0531 -515.0531 -31.165073 -99.494873 1.9550442 4.0446083 -515.0531 0 1075300 -515.05313 -515.05313 -4.8456159 -5.7987447 -5.5234192 -3.2146838 -515.05313 0 1075400 -515.05313 -515.05313 1.0297545 1.7748074 -1.5980194 2.9124756 -515.05313 0 1075500 -515.05313 -515.05313 -0.92803423 -1.319391 -1.2643818 -0.20032985 -515.05313 0 1075600 -515.05313 -515.05313 -0.098750049 -0.09087588 -0.1044585 -0.10091577 -515.05313 0 1075700 -515.05313 -515.05313 0.0011171417 0.0011093446 0.0013129604 0.00092912013 -515.05313 0 1075800 -515.05313 -515.05313 -2.6565832e-05 -3.7618471e-05 -2.9937098e-05 -1.2141925e-05 -515.05313 0 1075900 -515.05313 -515.05313 4.4843435e-07 3.2853068e-06 -2.1289349e-06 1.8893113e-07 -515.05313 0 1075973 -515.05313 -515.05313 -7.143591e-09 -1.9279494e-09 -8.2621275e-09 -1.1240696e-08 -515.05313 0 Loop time of 1.42284 on 1 procs for 816 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.052125292 -515.053131163 -515.053131163 Force two-norm initial, final = 0.35319 1.82545e-11 Force max component initial, final = 0.298515 8.88942e-12 Final line search alpha, max atom move = 1 8.88942e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2454 | 1.2454 | 1.2454 | 0.0 | 87.53 Neigh | 0.037005 | 0.037005 | 0.037005 | 0.0 | 2.60 Comm | 0.034545 | 0.034545 | 0.034545 | 0.0 | 2.43 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.02 Modify | 0.00094581 | 0.00094581 | 0.00094581 | 0.0 | 0.07 Other | | 0.1047 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27969 ave 27969 max 27969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27969 Ave neighs/atom = 241.112 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 : 1075973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075973 -515.14924 -515.14924 -158.9413 180.4584 -166.92906 -490.35324 -515.14924 0 1076000 -515.15053 -515.15053 17.563481 -111.16158 111.60869 52.243334 -515.15053 0 1076100 -515.15066 -515.15066 10.429898 10.092253 7.3693157 13.828126 -515.15066 0 1076200 -515.15067 -515.15067 0.11656802 1.4639781 -2.3674597 1.2531857 -515.15067 0 1076300 -515.15067 -515.15067 0.0015900746 0.0040815874 -0.027375938 0.028064574 -515.15067 0 1076320 -515.15067 -515.15067 -0.022589453 -0.021875771 0.14246761 -0.1883602 -515.15067 0 Loop time of 0.676849 on 1 procs for 347 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.149236612 -515.150674045 -515.150674045 Force two-norm initial, final = 0.463412 0.000190106 Force max component initial, final = 0.387715 0.000148938 Final line search alpha, max atom move = 1 0.000148938 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53291 | 0.53291 | 0.53291 | 0.0 | 78.73 Neigh | 0.079494 | 0.079494 | 0.079494 | 0.0 | 11.74 Comm | 0.019106 | 0.019106 | 0.019106 | 0.0 | 2.82 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00042462 | 0.00042462 | 0.00042462 | 0.0 | 0.06 Other | | 0.04481 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27961 ave 27961 max 27961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27961 Ave neighs/atom = 241.043 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 : 1076320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076320 -515.25925 -515.25925 -160.10824 276.17092 -196.6635 -559.83213 -515.25925 0 1076400 -515.26086 -515.26086 23.155473 26.165086 22.514473 20.78686 -515.26086 0 1076500 -515.26092 -515.26092 -0.57565335 -2.9059283 1.9110696 -0.73210131 -515.26092 0 1076600 -515.26092 -515.26092 -0.25993753 1.9332821 -0.039386156 -2.6737085 -515.26092 0 1076700 -515.26092 -515.26092 -0.5614807 -0.92730576 -0.083756125 -0.6733802 -515.26092 0 1076788 -515.26092 -515.26092 -0.0033928837 0.0040503369 -0.015381685 0.0011526966 -515.26092 0 Loop time of 0.888698 on 1 procs for 468 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.259250777 -515.260923246 -515.260923246 Force two-norm initial, final = 0.546169 1.33767e-05 Force max component initial, final = 0.442565 1.21582e-05 Final line search alpha, max atom move = 1 1.21582e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71225 | 0.71225 | 0.71225 | 0.0 | 80.14 Neigh | 0.091596 | 0.091596 | 0.091596 | 0.0 | 10.31 Comm | 0.024295 | 0.024295 | 0.024295 | 0.0 | 2.73 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.07 Other | | 0.05988 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27973 ave 27973 max 27973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27973 Ave neighs/atom = 241.147 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 : 1076788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076788 -515.37392 -515.37392 -146.12732 362.69555 -217.88261 -583.19491 -515.37392 0 1076800 -515.37524 -515.37524 28.075025 -20.653339 106.90699 -2.0285782 -515.37524 0 1076900 -515.37557 -515.37557 -13.163691 -7.0042101 -14.329526 -18.157337 -515.37557 0 1077000 -515.37557 -515.37557 -1.4358441 -4.0839032 0.41434347 -0.63797242 -515.37557 0 1077100 -515.37558 -515.37558 -1.2421062 -3.1218771 0.094368124 -0.69880958 -515.37558 0 1077200 -515.37558 -515.37558 0.15792166 -0.12949757 0.79661593 -0.19335337 -515.37558 0 1077300 -515.37558 -515.37558 0.021009966 0.025964551 -0.0034171941 0.040482542 -515.37558 0 1077315 -515.37558 -515.37558 -0.027342196 0.0093549459 -0.083214992 -0.0081665422 -515.37558 0 Loop time of 0.954996 on 1 procs for 527 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.373923916 -515.375575576 -515.375575576 Force two-norm initial, final = 0.595091 7.62844e-05 Force max component initial, final = 0.460946 6.57663e-05 Final line search alpha, max atom move = 1 6.57663e-05 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79947 | 0.79947 | 0.79947 | 0.0 | 83.71 Neigh | 0.063004 | 0.063004 | 0.063004 | 0.0 | 6.60 Comm | 0.024621 | 0.024621 | 0.024621 | 0.0 | 2.58 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.06 Other | | 0.06713 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27985 ave 27985 max 27985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27985 Ave neighs/atom = 241.25 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 : 1077315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077315 -515.48338 -515.48338 -119.35444 424.51494 -226.74533 -555.83294 -515.48338 0 1077400 -515.48475 -515.48475 2.2075921 5.6485376 -2.6041388 3.5783776 -515.48475 0 1077500 -515.48476 -515.48476 0.39084213 0.26772819 0.37085469 0.53394351 -515.48476 0 1077600 -515.48476 -515.48476 -0.022956356 0.18015369 -0.11810008 -0.13092268 -515.48476 0 1077700 -515.48476 -515.48476 -5.160028e-06 0.00038151722 0.00034790287 -0.00074490017 -515.48476 0 1077800 -515.48476 -515.48476 2.3417195e-09 -4.9617961e-07 4.8564336e-07 1.7561407e-08 -515.48476 0 1077900 -515.48476 -515.48476 6.9695972e-09 2.310966e-08 1.1807666e-08 -1.4008535e-08 -515.48476 0 1077901 -515.48476 -515.48476 -5.2769403e-09 -7.0985675e-09 9.859657e-10 -9.7182192e-09 -515.48476 0 Loop time of 1.00374 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 = -515.483375628 -515.48475586 -515.48475586 Force two-norm initial, final = 0.601655 1.04408e-11 Force max component initial, final = 0.439243 7.68056e-12 Final line search alpha, max atom move = 1 7.68056e-12 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8813 | 0.8813 | 0.8813 | 0.0 | 87.80 Neigh | 0.024018 | 0.024018 | 0.024018 | 0.0 | 2.39 Comm | 0.024319 | 0.024319 | 0.024319 | 0.0 | 2.42 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.01 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.07 Other | | 0.07327 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27982 ave 27982 max 27982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27982 Ave neighs/atom = 241.224 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1077901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077901 -515.57692 -515.57692 -83.860336 447.04435 -221.03635 -477.589 -515.57692 0 1078000 -515.57785 -515.57785 -4.9426639 -15.272189 -0.72919551 1.1733927 -515.57785 0 1078100 -515.57786 -515.57786 2.1233258 0.3316116 3.5614009 2.4769648 -515.57786 0 1078200 -515.57786 -515.57786 0.11292431 -0.27397179 0.43082207 0.18192265 -515.57786 0 1078300 -515.57786 -515.57786 -0.0096269045 -0.028494709 0.01662942 -0.017015425 -515.57786 0 1078400 -515.57786 -515.57786 0.00016429893 -0.0025082959 0.00026881054 0.0027323822 -515.57786 0 1078500 -515.57786 -515.57786 -3.6941012e-05 -0.000114082 0.00013098122 -0.00012772226 -515.57786 0 1078516 -515.57786 -515.57786 0.0001275218 0.00013212599 0.00015321753 9.7221882e-05 -515.57786 0 Loop time of 1.0871 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 = -515.576916437 -515.577858171 -515.577858171 Force two-norm initial, final = 0.560026 1.80078e-07 Force max component initial, final = 0.377359 1.21065e-07 Final line search alpha, max atom move = 1 1.21065e-07 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93513 | 0.93513 | 0.93513 | 0.0 | 86.02 Neigh | 0.045865 | 0.045865 | 0.045865 | 0.0 | 4.22 Comm | 0.026949 | 0.026949 | 0.026949 | 0.0 | 2.48 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.01 Modify | 0.00072646 | 0.00072646 | 0.00072646 | 0.0 | 0.07 Other | | 0.07829 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27966 ave 27966 max 27966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27966 Ave neighs/atom = 241.086 Neighbor list builds = 67 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 : 1078516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078516 -515.6442 -515.6442 -44.893836 420.69243 -201.06203 -354.31191 -515.6442 0 1078600 -515.64466 -515.64466 24.490369 48.763396 21.528459 3.1792535 -515.64466 0 1078700 -515.64467 -515.64467 -1.3700623 0.66294584 -5.113992 0.34085925 -515.64467 0 1078800 -515.64467 -515.64467 -0.75447452 -3.7154454 1.1695733 0.28244855 -515.64467 0 1078900 -515.64467 -515.64467 -0.21628944 -0.12759598 -1.1119363 0.59066392 -515.64467 0 1079000 -515.64467 -515.64467 -0.053020133 0.25662555 -0.11362283 -0.30206312 -515.64467 0 1079100 -515.64467 -515.64467 -0.0035693593 -0.0036942819 -0.0041016013 -0.0029121945 -515.64467 0 1079200 -515.64467 -515.64467 -0.00022328541 -0.00048808509 -0.00024740161 6.563047e-05 -515.64467 0 1079300 -515.64467 -515.64467 -1.0465499e-08 1.4800544e-08 1.8801871e-08 -6.4998913e-08 -515.64467 0 1079377 -515.64467 -515.64467 -3.2335603e-08 -3.6062658e-08 -3.1077391e-08 -2.9866759e-08 -515.64467 0 Loop time of 1.47512 on 1 procs for 861 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.644196209 -515.644671187 -515.644671187 Force two-norm initial, final = 0.470445 4.65266e-11 Force max component initial, final = 0.332369 2.84835e-11 Final line search alpha, max atom move = 1 2.84835e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2884 | 1.2884 | 1.2884 | 0.0 | 87.34 Neigh | 0.041572 | 0.041572 | 0.041572 | 0.0 | 2.82 Comm | 0.036045 | 0.036045 | 0.036045 | 0.0 | 2.44 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.001014 | 0.001014 | 0.001014 | 0.0 | 0.07 Other | | 0.1079 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27970 ave 27970 max 27970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27970 Ave neighs/atom = 241.121 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 : 1079377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079377 -515.67647 -515.67647 -7.6291277 342.49914 -169.20344 -196.18308 -515.67647 0 1079400 -515.67659 -515.67659 6.1386808 45.116685 -9.6460179 -17.054625 -515.67659 0 1079500 -515.6766 -515.6766 0.33407634 0.35634092 3.1854669 -2.5395788 -515.6766 0 1079600 -515.6766 -515.6766 0.17814954 0.64006315 -1.3238405 1.218226 -515.6766 0 1079700 -515.6766 -515.6766 0.1421786 -0.1303503 0.00092696954 0.55595912 -515.6766 0 1079800 -515.6766 -515.6766 0.0010310182 -0.0010149628 0.0039200858 0.00018793175 -515.6766 0 1079863 -515.6766 -515.6766 0.0040290583 0.0059285614 0.0017639475 0.0043946661 -515.6766 0 Loop time of 0.824852 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 = -515.676469102 -515.676600814 -515.676600814 Force two-norm initial, final = 0.34129 6.1814e-06 Force max component initial, final = 0.270577 4.68271e-06 Final line search alpha, max atom move = 1 4.68271e-06 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72285 | 0.72285 | 0.72285 | 0.0 | 87.63 Neigh | 0.020264 | 0.020264 | 0.020264 | 0.0 | 2.46 Comm | 0.020007 | 0.020007 | 0.020007 | 0.0 | 2.43 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 0.07 Other | | 0.06102 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27941 ave 27941 max 27941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27941 Ave neighs/atom = 240.871 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 : 1079863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079863 -515.66779 -515.66779 22.927657 216.85273 -131.93546 -16.134301 -515.66779 0 1079900 -515.66783 -515.66783 -3.7419435 -8.7338818 -1.6993336 -0.79261518 -515.66783 0 1080000 -515.66783 -515.66783 1.9651111 0.57968036 0.4350098 4.8806431 -515.66783 0 1080100 -515.66783 -515.66783 0.35924988 0.19752708 0.52105507 0.35916748 -515.66783 0 1080200 -515.66783 -515.66783 0.0064535135 0.069050237 -0.10249377 0.052804069 -515.66783 0 1080300 -515.66783 -515.66783 0.0094682956 -0.049768316 -0.0197398 0.097913003 -515.66783 0 1080400 -515.66783 -515.66783 -0.00036596097 -0.0010362702 1.6505065e-06 -6.3263179e-05 -515.66783 0 1080420 -515.66783 -515.66783 0.00016457395 0.00041759255 0.00048919619 -0.0004130669 -515.66783 0 Loop time of 0.91664 on 1 procs for 557 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 = -515.667794779 -515.667831957 -515.667831957 Force two-norm initial, final = 0.202927 6.05277e-07 Force max component initial, final = 0.171312 3.86494e-07 Final line search alpha, max atom move = 1 3.86494e-07 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82361 | 0.82361 | 0.82361 | 0.0 | 89.85 Neigh | 0.0026729 | 0.0026729 | 0.0026729 | 0.0 | 0.29 Comm | 0.021425 | 0.021425 | 0.021425 | 0.0 | 2.34 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.07 Other | | 0.06812 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27943 ave 27943 max 27943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27943 Ave neighs/atom = 240.888 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 : 1080420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080420 -515.61588 -515.61588 49.135115 63.217477 -91.421475 175.60934 -515.61588 0 1080500 -515.61614 -515.61614 12.80991 8.3361766 11.097019 18.996536 -515.61614 0 1080600 -515.61615 -515.61615 0.48877122 2.8895517 0.71033728 -2.1335753 -515.61615 0 1080700 -515.61615 -515.61615 -0.069717659 -0.1677693 -0.10271555 0.061331876 -515.61615 0 1080800 -515.61615 -515.61615 -0.00026033951 -0.00018070136 -0.00093357779 0.00033326061 -515.61615 0 1080900 -515.61615 -515.61615 -7.0410507e-06 -6.0392515e-06 8.7536456e-07 -1.5959265e-05 -515.61615 0 1081000 -515.61615 -515.61615 3.5416564e-08 -7.4670042e-08 -9.8531219e-08 2.7945095e-07 -515.61615 0 1081041 -515.61615 -515.61615 -4.5113548e-08 -1.7254916e-08 1.142048e-08 -1.2950621e-07 -515.61615 0 Loop time of 1.06351 on 1 procs for 621 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.615881826 -515.616145196 -515.616145196 Force two-norm initial, final = 0.18354 1.10728e-10 Force max component initial, final = 0.138732 1.02308e-10 Final line search alpha, max atom move = 1 1.02308e-10 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93759 | 0.93759 | 0.93759 | 0.0 | 88.16 Neigh | 0.020922 | 0.020922 | 0.020922 | 0.0 | 1.97 Comm | 0.025752 | 0.025752 | 0.025752 | 0.0 | 2.42 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.07 Other | | 0.07837 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27932 ave 27932 max 27932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27932 Ave neighs/atom = 240.793 Neighbor list builds = 31 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1081041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081041 -515.52243 -515.52243 76.265902 -92.431088 -48.943638 370.17243 -515.52243 0 1081100 -515.52324 -515.52324 -1.7337512 41.973466 -13.958366 -33.216354 -515.52324 0 1081200 -515.52325 -515.52325 0.10054914 -1.0146084 0.24223841 1.0740174 -515.52325 0 1081300 -515.52325 -515.52325 -0.56916426 -0.5896588 -0.38778518 -0.7300488 -515.52325 0 1081400 -515.52325 -515.52325 -0.28884743 -0.19934958 -0.39510514 -0.27208757 -515.52325 0 1081500 -515.52325 -515.52325 -0.0047024483 -0.0058956129 -0.0042815552 -0.0039301767 -515.52325 0 1081600 -515.52325 -515.52325 2.2712165e-06 2.3397455e-05 -3.9074008e-05 2.2490203e-05 -515.52325 0 1081614 -515.52325 -515.52325 -5.3493819e-05 -7.2716523e-05 -2.828178e-05 -5.9483153e-05 -515.52325 0 Loop time of 0.968179 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 = -515.522425358 -515.523252821 -515.523252821 Force two-norm initial, final = 0.33359 8.23234e-08 Force max component initial, final = 0.292451 5.74584e-08 Final line search alpha, max atom move = 1 5.74584e-08 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84328 | 0.84328 | 0.84328 | 0.0 | 87.10 Neigh | 0.031409 | 0.031409 | 0.031409 | 0.0 | 3.24 Comm | 0.023652 | 0.023652 | 0.023652 | 0.0 | 2.44 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.07 Other | | 0.06903 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27924 ave 27924 max 27924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27924 Ave neighs/atom = 240.724 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1081614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081614 -515.39299 -515.39299 107.03371 -226.05142 -7.4423117 554.59486 -515.39299 0 1081700 -515.39464 -515.39464 2.0399192 -3.7829246 16.228424 -6.325742 -515.39464 0 1081800 -515.39466 -515.39466 1.3548519 1.4666068 0.68253076 1.9154182 -515.39466 0 1081900 -515.39467 -515.39467 -1.6991298 -2.3422861 -2.0164342 -0.73866894 -515.39467 0 1082000 -515.39467 -515.39467 -0.0063677886 -0.011079117 -0.0063265551 -0.0016976941 -515.39467 0 1082100 -515.39467 -515.39467 -3.8346589e-06 -7.0601198e-06 7.4639088e-06 -1.1907766e-05 -515.39467 0 1082175 -515.39467 -515.39467 4.1833447e-07 -3.5069476e-07 1.2368105e-06 3.6888762e-07 -515.39467 0 Loop time of 0.946677 on 1 procs for 561 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.392987351 -515.394665201 -515.394665201 Force two-norm initial, final = 0.509484 1.39262e-09 Force max component initial, final = 0.438189 9.77298e-10 Final line search alpha, max atom move = 1 9.77298e-10 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80587 | 0.80587 | 0.80587 | 0.0 | 85.13 Neigh | 0.050112 | 0.050112 | 0.050112 | 0.0 | 5.29 Comm | 0.024046 | 0.024046 | 0.024046 | 0.0 | 2.54 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.06 Other | | 0.06594 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27924 ave 27924 max 27924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27924 Ave neighs/atom = 240.724 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 : 1082175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082175 -515.23638 -515.23638 142.87559 -317.60884 29.999774 716.23583 -515.23638 0 1082200 -515.23884 -515.23884 -70.806775 -127.60704 17.376925 -102.19021 -515.23884 0 1082300 -515.23908 -515.23908 1.469285 -3.3442646 6.4781427 1.273977 -515.23908 0 1082400 -515.23908 -515.23908 -0.74673087 -0.84663258 -0.061151054 -1.332409 -515.23908 0 1082500 -515.23908 -515.23908 -0.47145386 -0.8730346 -0.46964244 -0.071684535 -515.23908 0 1082600 -515.23908 -515.23908 -0.018148567 -0.29941881 0.12173384 0.12323928 -515.23908 0 1082700 -515.23908 -515.23908 0.022302709 0.023602292 0.022900807 0.020405028 -515.23908 0 1082800 -515.23908 -515.23908 0.0037273192 0.0034215216 0.0035458995 0.0042145364 -515.23908 0 1082856 -515.23908 -515.23908 1.2793259e-05 0.0020959029 0.00041225626 -0.0024697794 -515.23908 0 Loop time of 1.16929 on 1 procs for 681 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.23638236 -515.239081591 -515.239081591 Force two-norm initial, final = 0.661574 3.19921e-06 Force max component initial, final = 0.565977 1.9514e-06 Final line search alpha, max atom move = 1 1.9514e-06 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0012 | 1.0012 | 1.0012 | 0.0 | 85.63 Neigh | 0.053107 | 0.053107 | 0.053107 | 0.0 | 4.54 Comm | 0.029268 | 0.029268 | 0.029268 | 0.0 | 2.50 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.07 Other | | 0.08467 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27936 ave 27936 max 27936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27936 Ave neighs/atom = 240.828 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 : 1082856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082856 -515.06374 -515.06374 187.86925 -350.01919 62.430663 851.19629 -515.06374 0 1082900 -515.06734 -515.06734 -43.739345 -82.1415 20.373522 -69.450057 -515.06734 0 1083000 -515.0675 -515.0675 0.45404474 -0.12619626 1.0321314 0.45619906 -515.0675 0 1083100 -515.0675 -515.0675 0.086465789 0.59140406 0.18363036 -0.51563705 -515.0675 0 1083200 -515.0675 -515.0675 -0.012442897 -0.10875138 -0.017375881 0.08879857 -515.0675 0 1083300 -515.0675 -515.0675 -7.7246545e-07 1.5461133e-05 -2.2085561e-06 -1.5569973e-05 -515.0675 0 1083400 -515.0675 -515.0675 -3.5840577e-08 1.9208303e-08 -1.0117392e-07 -2.5556117e-08 -515.0675 0 1083402 -515.0675 -515.0675 -2.8557923e-08 -3.3528418e-08 -3.3763779e-08 -1.8381571e-08 -515.0675 0 Loop time of 0.963407 on 1 procs for 546 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.063738585 -515.067502183 -515.067502183 Force two-norm initial, final = 0.775596 7.78079e-11 Force max component initial, final = 0.672753 2.66903e-11 Final line search alpha, max atom move = 1 2.66903e-11 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82562 | 0.82562 | 0.82562 | 0.0 | 85.70 Neigh | 0.042644 | 0.042644 | 0.042644 | 0.0 | 4.43 Comm | 0.024275 | 0.024275 | 0.024275 | 0.0 | 2.52 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.07 Other | | 0.07008 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27942 ave 27942 max 27942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27942 Ave neighs/atom = 240.879 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 : 1083402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083402 -515.1498 -515.1498 -174.828 -66.324545 100.7797 -558.93915 -515.1498 0 1083500 -515.15097 -515.15097 -4.6825309 4.6365916 -24.318765 5.6345804 -515.15097 0 1083600 -515.15098 -515.15098 -0.32535049 0.52114075 -0.46553168 -1.0316605 -515.15098 0 1083700 -515.15098 -515.15098 0.21933827 0.037617583 0.24970211 0.37069512 -515.15098 0 1083800 -515.15098 -515.15098 0.010608765 0.0040107648 0.059809682 -0.03199415 -515.15098 0 1083879 -515.15098 -515.15098 0.00085832998 0.0010638286 0.0048221367 -0.0033109754 -515.15098 0 Loop time of 0.798017 on 1 procs for 477 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.14979733 -515.150975608 -515.150975608 Force two-norm initial, final = 0.471589 5.06336e-06 Force max component initial, final = 0.441881 3.81136e-06 Final line search alpha, max atom move = 1 3.81136e-06 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67987 | 0.67987 | 0.67987 | 0.0 | 85.19 Neigh | 0.041758 | 0.041758 | 0.041758 | 0.0 | 5.23 Comm | 0.020221 | 0.020221 | 0.020221 | 0.0 | 2.53 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.06 Other | | 0.05554 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27930 ave 27930 max 27930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27930 Ave neighs/atom = 240.776 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 : 1083879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083879 -514.98055 -514.98055 207.39098 -353.18415 99.717991 875.63911 -514.98055 0 1083900 -514.98382 -514.98382 -84.352735 -67.28497 -256.55602 70.782785 -514.98382 0 1084000 -514.98441 -514.98441 -0.1776378 -0.69097448 0.18834137 -0.030280293 -514.98441 0 1084100 -514.98441 -514.98441 0.86934877 0.048838521 1.2313161 1.3278916 -514.98441 0 1084200 -514.98442 -514.98442 0.047103251 0.036610525 -0.077659687 0.18235892 -514.98442 0 1084300 -514.98442 -514.98442 -0.41251956 -0.17453316 -0.6515758 -0.41144973 -514.98442 0 1084400 -514.98442 -514.98442 -0.048940981 0.062681316 0.070374744 -0.279879 -514.98442 0 1084461 -514.98442 -514.98442 0.0029216114 0.0036743877 0.0044759053 0.00061454122 -514.98442 0 Loop time of 1.02241 on 1 procs for 582 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.980553433 -514.984415221 -514.984415221 Force two-norm initial, final = 0.794729 1.76612e-05 Force max component initial, final = 0.692126 3.53861e-06 Final line search alpha, max atom move = 1 3.53861e-06 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88382 | 0.88382 | 0.88382 | 0.0 | 86.45 Neigh | 0.03798 | 0.03798 | 0.03798 | 0.0 | 3.71 Comm | 0.025345 | 0.025345 | 0.025345 | 0.0 | 2.48 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.07 Other | | 0.07441 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27930 ave 27930 max 27930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27930 Ave neighs/atom = 240.776 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 : 1084461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084461 -514.81858 -514.81858 260.50067 -273.88321 110.82586 944.55936 -514.81858 0 1084500 -514.8228 -514.8228 105.66554 295.8798 -19.970269 41.087095 -514.8228 0 1084600 -514.82304 -514.82304 -3.7607724 19.158217 -21.100009 -9.3405254 -514.82304 0 1084700 -514.82305 -514.82305 -1.4520684 -3.7401062 0.24696313 -0.86306213 -514.82305 0 1084800 -514.82305 -514.82305 -2.2624054 -5.7176985 -1.3339722 0.26445438 -514.82305 0 1084900 -514.82305 -514.82305 -0.11114664 -0.057956936 -0.2356588 -0.039824182 -514.82305 0 1085000 -514.82305 -514.82305 -0.0055877281 -0.0175643 -0.0024921683 0.0032932836 -514.82305 0 1085100 -514.82305 -514.82305 -0.0012529436 -0.0045366946 -0.0040482097 0.0048260734 -514.82305 0 1085129 -514.82305 -514.82305 0.00053861083 0.0013132263 0.00073830943 -0.00043570328 -514.82305 0 Loop time of 1.19559 on 1 procs for 668 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.81858473 -514.823046088 -514.823046088 Force two-norm initial, final = 0.827441 1.27165e-06 Force max component initial, final = 0.746823 1.03885e-06 Final line search alpha, max atom move = 1 1.03885e-06 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0113 | 1.0113 | 1.0113 | 0.0 | 84.59 Neigh | 0.067362 | 0.067362 | 0.067362 | 0.0 | 5.63 Comm | 0.030826 | 0.030826 | 0.030826 | 0.0 | 2.58 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.07 Other | | 0.0851 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27910 ave 27910 max 27910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27910 Ave neighs/atom = 240.603 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 : 1085129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085129 -514.6728 -514.6728 296.89853 -169.79407 107.72052 952.76913 -514.6728 0 1085200 -514.67726 -514.67726 1.6175537 8.2618328 -4.9726978 1.563526 -514.67726 0 1085300 -514.67736 -514.67736 0.69045148 4.7824741 1.0025346 -3.7136542 -514.67736 0 1085400 -514.67736 -514.67736 -0.046008701 -1.0167877 0.99117151 -0.11240992 -514.67736 0 1085500 -514.67736 -514.67736 0.048815958 -0.1645067 0.15285633 0.15809825 -514.67736 0 1085600 -514.67736 -514.67736 0.005638326 -0.046318013 0.046530885 0.016702106 -514.67736 0 1085700 -514.67736 -514.67736 1.4028234e-05 6.8182065e-05 7.4617964e-05 -0.00010071533 -514.67736 0 1085800 -514.67736 -514.67736 1.3335797e-06 -1.0512203e-05 -3.0448975e-06 1.7557839e-05 -514.67736 0 1085900 -514.67736 -514.67736 -2.7733385e-07 -1.6679184e-07 -1.4332604e-08 -6.5087711e-07 -514.67736 0 1085910 -514.67736 -514.67736 -2.8760838e-08 -4.6210003e-08 -3.5687086e-08 -4.3854242e-09 -514.67736 0 Loop time of 1.33265 on 1 procs for 781 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.672795847 -514.677363423 -514.677363423 Force two-norm initial, final = 0.812788 6.01006e-11 Force max component initial, final = 0.753598 3.65688e-11 Final line search alpha, max atom move = 1 3.65688e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1528 | 1.1528 | 1.1528 | 0.0 | 86.51 Neigh | 0.0494 | 0.0494 | 0.0494 | 0.0 | 3.71 Comm | 0.033071 | 0.033071 | 0.033071 | 0.0 | 2.48 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.02 Modify | 0.0009079 | 0.0009079 | 0.0009079 | 0.0 | 0.07 Other | | 0.09621 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27888 ave 27888 max 27888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27888 Ave neighs/atom = 240.414 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1085910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085910 -514.55099 -514.55099 307.45266 -65.278425 93.20846 894.42793 -514.55099 0 1086000 -514.55502 -514.55502 -6.7563192 23.575295 -8.9088132 -34.935439 -514.55502 0 1086100 -514.55507 -514.55507 -1.0477412 -1.1122675 0.83509906 -2.8660551 -514.55507 0 1086200 -514.55507 -514.55507 -1.0274824 -2.3663216 -0.13985649 -0.57626917 -514.55507 0 1086292 -514.55507 -514.55507 -0.032078209 0.11561152 -0.013062315 -0.19878383 -514.55507 0 Loop time of 0.686532 on 1 procs for 382 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.550992823 -514.555071388 -514.555071388 Force two-norm initial, final = 0.750822 0.000196757 Force max component initial, final = 0.707765 0.0001573 Final line search alpha, max atom move = 1 0.0001573 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55887 | 0.55887 | 0.55887 | 0.0 | 81.40 Neigh | 0.062847 | 0.062847 | 0.062847 | 0.0 | 9.15 Comm | 0.018327 | 0.018327 | 0.018327 | 0.0 | 2.67 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.01 Modify | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.07 Other | | 0.04597 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27890 ave 27890 max 27890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27890 Ave neighs/atom = 240.431 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 : 1086292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086292 -514.45758 -514.45758 285.59589 13.023217 72.145188 771.61926 -514.45758 0 1086300 -514.45945 -514.45945 562.78504 435.98344 485.58754 766.78415 -514.45945 0 1086400 -514.46064 -514.46064 -0.081026592 0.65848914 -9.3905577 8.4889888 -514.46064 0 1086500 -514.46065 -514.46065 1.2147295 2.3595099 5.1142577 -3.8295791 -514.46065 0 1086600 -514.46065 -514.46065 0.8304007 3.3373952 -0.84965055 0.0034574767 -514.46065 0 1086700 -514.46065 -514.46065 0.54639266 0.3775303 -0.4683269 1.7299746 -514.46065 0 1086800 -514.46065 -514.46065 -0.096062174 -0.20413338 -0.012244872 -0.071808267 -514.46065 0 1086900 -514.46065 -514.46065 -0.017915623 -0.034863155 -0.0074082428 -0.011475472 -514.46065 0 1087000 -514.46065 -514.46065 2.0554434e-05 -0.001723946 0.0013106008 0.00047500847 -514.46065 0 1087100 -514.46065 -514.46065 -3.7887942e-06 -5.6317192e-06 -2.1071624e-06 -3.6275011e-06 -514.46065 0 1087141 -514.46065 -514.46065 6.2835713e-09 6.7482715e-09 7.5931815e-09 4.5092608e-09 -514.46065 0 Loop time of 1.47225 on 1 procs for 849 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.457581175 -514.460646288 -514.460646288 Force two-norm initial, final = 0.643363 1.48645e-11 Force max component initial, final = 0.610872 6.01402e-12 Final line search alpha, max atom move = 1 6.01402e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2794 | 1.2794 | 1.2794 | 0.0 | 86.90 Neigh | 0.049388 | 0.049388 | 0.049388 | 0.0 | 3.35 Comm | 0.035981 | 0.035981 | 0.035981 | 0.0 | 2.44 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.01 Modify | 0.00097585 | 0.00097585 | 0.00097585 | 0.0 | 0.07 Other | | 0.1062 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27850 ave 27850 max 27850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27850 Ave neighs/atom = 240.086 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 : 1087141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087141 -514.39405 -514.39405 228.8379 45.189036 48.601313 592.72336 -514.39405 0 1087200 -514.39576 -514.39576 -280.03958 -229.04853 -286.91825 -324.15196 -514.39576 0 1087300 -514.39584 -514.39584 2.3496737 7.0974819 0.71072571 -0.75918652 -514.39584 0 1087400 -514.39584 -514.39584 0.20082739 -0.062168222 -0.92200687 1.5866572 -514.39584 0 1087500 -514.39584 -514.39584 -0.27507857 -0.44297444 -0.098465781 -0.28379548 -514.39584 0 1087515 -514.39584 -514.39584 0.002843608 0.064031119 0.018036308 -0.073536603 -514.39584 0 Loop time of 0.681997 on 1 procs for 374 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.394047731 -514.39584117 -514.39584117 Force two-norm initial, final = 0.492957 8.90488e-05 Force max component initial, final = 0.469452 5.82447e-05 Final line search alpha, max atom move = 1 5.82447e-05 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56382 | 0.56382 | 0.56382 | 0.0 | 82.67 Neigh | 0.052821 | 0.052821 | 0.052821 | 0.0 | 7.75 Comm | 0.01808 | 0.01808 | 0.01808 | 0.0 | 2.65 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.06 Other | | 0.04674 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27858 ave 27858 max 27858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27858 Ave neighs/atom = 240.155 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 : 1087515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087515 -514.36011 -514.36011 148.23999 44.33278 25.63294 374.75425 -514.36011 0 1087600 -514.36078 -514.36078 -1.1918337 -9.4604708 6.0349789 -0.15000928 -514.36078 0 1087700 -514.36079 -514.36079 -1.5925954 -2.7021451 -1.7980633 -0.27757794 -514.36079 0 1087800 -514.36079 -514.36079 0.066780492 0.42454455 -0.318926 0.094722927 -514.36079 0 1087900 -514.36079 -514.36079 0.29199106 0.55042335 0.037168127 0.28838171 -514.36079 0 1087968 -514.36079 -514.36079 -0.00092917663 -0.0082947172 0.0088966919 -0.0033895046 -514.36079 0 Loop time of 0.766917 on 1 procs for 453 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.360114046 -514.360789568 -514.360789568 Force two-norm initial, final = 0.310585 3.98038e-05 Force max component initial, final = 0.296922 1.04918e-05 Final line search alpha, max atom move = 1 1.04918e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66034 | 0.66034 | 0.66034 | 0.0 | 86.10 Neigh | 0.033469 | 0.033469 | 0.033469 | 0.0 | 4.36 Comm | 0.018966 | 0.018966 | 0.018966 | 0.0 | 2.47 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.06 Other | | 0.05356 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27855 ave 27855 max 27855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27855 Ave neighs/atom = 240.129 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 : 1087968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087968 -514.35501 -514.35501 54.648027 23.277525 4.2672912 136.39926 -514.35501 0 1088000 -514.35507 -514.35507 46.51454 106.84937 20.027487 12.666761 -514.35507 0 1088100 -514.35508 -514.35508 1.5963784 2.7353089 0.57234126 1.481485 -514.35508 0 1088200 -514.35508 -514.35508 1.8769615 1.8729823 3.7999618 -0.042059599 -514.35508 0 1088300 -514.35508 -514.35508 0.63822761 0.52972273 1.23858 0.14638014 -514.35508 0 1088400 -514.35508 -514.35508 0.02213808 0.06959131 0.048150285 -0.051327354 -514.35508 0 1088500 -514.35508 -514.35508 -0.010487913 -0.015096466 -0.017063634 0.00069636208 -514.35508 0 1088600 -514.35508 -514.35508 0.00024354247 -0.00066590183 0.0007418078 0.00065472143 -514.35508 0 1088700 -514.35508 -514.35508 5.6198016e-07 1.1495863e-06 -9.0867285e-09 5.4544094e-07 -514.35508 0 1088766 -514.35508 -514.35508 -4.7199834e-09 -6.8851708e-09 -8.744402e-09 1.4696225e-09 -514.35508 0 Loop time of 1.32694 on 1 procs for 798 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.355007066 -514.355084376 -514.355084376 Force two-norm initial, final = 0.112406 2.70203e-11 Force max component initial, final = 0.108095 8.36642e-12 Final line search alpha, max atom move = 1 8.36642e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1828 | 1.1828 | 1.1828 | 0.0 | 89.14 Neigh | 0.015174 | 0.015174 | 0.015174 | 0.0 | 1.14 Comm | 0.031149 | 0.031149 | 0.031149 | 0.0 | 2.35 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.000875 | 0.000875 | 0.000875 | 0.0 | 0.07 Other | | 0.09673 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27861 ave 27861 max 27861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27861 Ave neighs/atom = 240.181 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 : 1088766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088766 -514.37812 -514.37812 -44.070098 -8.387318 -16.703322 -107.11965 -514.37812 0 1088800 -514.37827 -514.37827 -16.316256 -55.030218 12.963859 -6.8824075 -514.37827 0 1088900 -514.3783 -514.3783 6.1361484 22.411989 -3.1721029 -0.83144116 -514.3783 0 1089000 -514.3783 -514.3783 0.10133084 0.53395032 0.39081215 -0.62076996 -514.3783 0 1089100 -514.3783 -514.3783 0.01081015 0.0076369061 0.011145327 0.013648216 -514.3783 0 1089200 -514.3783 -514.3783 0.00020497217 0.00021211501 0.00022300249 0.00017979901 -514.3783 0 1089279 -514.3783 -514.3783 -9.3203337e-08 2.7963572e-06 -2.201439e-06 -8.7452819e-07 -514.3783 0 Loop time of 0.897402 on 1 procs for 513 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.378124308 -514.378299028 -514.378299028 Force two-norm initial, final = 0.100519 3.02123e-09 Force max component initial, final = 0.0848976 2.21609e-09 Final line search alpha, max atom move = 1 2.21609e-09 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75962 | 0.75962 | 0.75962 | 0.0 | 84.65 Neigh | 0.052157 | 0.052157 | 0.052157 | 0.0 | 5.81 Comm | 0.022561 | 0.022561 | 0.022561 | 0.0 | 2.51 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.06 Other | | 0.06238 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27851 ave 27851 max 27851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27851 Ave neighs/atom = 240.095 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 : 1089279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089279 -514.42925 -514.42925 -139.72968 -35.902726 -37.802097 -345.48422 -514.42925 0 1089300 -514.43 -514.43 -64.563204 -11.978194 -174.7334 -6.9780171 -514.43 0 1089400 -514.43017 -514.43017 3.3426693 9.4580814 -8.9064945 9.4764211 -514.43017 0 1089500 -514.43018 -514.43018 4.7580199 7.2798881 -6.0209791 13.015151 -514.43018 0 1089600 -514.43018 -514.43018 2.0701856 5.0871416 -2.752357 3.8757722 -514.43018 0 1089700 -514.43018 -514.43018 -0.15230302 -0.037705483 -0.26204648 -0.15715708 -514.43018 0 1089800 -514.43018 -514.43018 -0.00010726008 -0.00037895415 0.0063658441 -0.0063086702 -514.43018 0 1089900 -514.43018 -514.43018 0.0019393558 -0.0019906174 0.0029806306 0.0048280542 -514.43018 0 1090000 -514.43018 -514.43018 -4.1159756e-06 4.4088078e-05 -4.6028789e-05 -1.0407215e-05 -514.43018 0 1090100 -514.43018 -514.43018 -5.847044e-07 -4.8331343e-07 -7.3946404e-07 -5.3133573e-07 -514.43018 0 1090178 -514.43018 -514.43018 -2.5471558e-09 -2.9042492e-09 -1.4748013e-09 -3.2624169e-09 -514.43018 0 Loop time of 1.58394 on 1 procs for 899 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.42924645 -514.430179554 -514.430179554 Force two-norm initial, final = 0.298403 5.55671e-12 Force max component initial, final = 0.273789 2.58531e-12 Final line search alpha, max atom move = 1 2.58531e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3769 | 1.3769 | 1.3769 | 0.0 | 86.93 Neigh | 0.05334 | 0.05334 | 0.05334 | 0.0 | 3.37 Comm | 0.038168 | 0.038168 | 0.038168 | 0.0 | 2.41 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.01 Modify | 0.0010982 | 0.0010982 | 0.0010982 | 0.0 | 0.07 Other | | 0.1143 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27879 ave 27879 max 27879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27879 Ave neighs/atom = 240.336 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 : 1090178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090178 -514.50848 -514.50848 -226.47945 -47.292659 -60.238193 -571.90751 -514.50848 0 1090200 -514.51014 -514.51014 -76.853033 -39.767823 79.042148 -269.83342 -514.51014 0 1090300 -514.51063 -514.51063 2.1351132 5.8136255 4.0685103 -3.4767962 -514.51063 0 1090400 -514.51063 -514.51063 -2.0121742 -0.64913216 -3.8746443 -1.5127461 -514.51063 0 1090500 -514.51063 -514.51063 -0.33022684 -0.42717988 -0.26595876 -0.29754188 -514.51063 0 1090600 -514.51063 -514.51063 0.06989475 0.27898141 0.048266566 -0.11756372 -514.51063 0 1090685 -514.51063 -514.51063 -0.040522885 -0.04955963 -0.037264893 -0.034744131 -514.51063 0 Loop time of 0.884948 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 = -514.508482115 -514.510634951 -514.510634951 Force two-norm initial, final = 0.486724 5.85321e-05 Force max component initial, final = 0.453116 3.92531e-05 Final line search alpha, max atom move = 1 3.92531e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75864 | 0.75864 | 0.75864 | 0.0 | 85.73 Neigh | 0.041781 | 0.041781 | 0.041781 | 0.0 | 4.72 Comm | 0.021953 | 0.021953 | 0.021953 | 0.0 | 2.48 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.07 Other | | 0.06185 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27914 ave 27914 max 27914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27914 Ave neighs/atom = 240.638 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 : 1090685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090685 -514.61561 -514.61561 -289.70511 -19.034666 -81.58768 -768.49298 -514.61561 0 1090700 -514.6184 -514.6184 -117.06284 -132.30372 -63.730281 -155.15454 -514.6184 0 1090800 -514.61893 -514.61893 -26.955428 -17.969634 -27.959321 -34.93733 -514.61893 0 1090900 -514.61906 -514.61906 -7.1018621 24.658017 -37.608961 -8.3546414 -514.61906 0 1091000 -514.61908 -514.61908 -0.52966856 -0.89255201 -1.2843495 0.58789588 -514.61908 0 1091100 -514.61908 -514.61908 -0.016154356 0.0089060159 -0.21909436 0.16172527 -514.61908 0 1091200 -514.61908 -514.61908 0.015307443 0.029448826 0.04161685 -0.025143347 -514.61908 0 1091300 -514.61908 -514.61908 0.0041733206 0.0080274552 0.036153435 -0.031660928 -514.61908 0 1091400 -514.61908 -514.61908 0.019865452 0.022855517 0.019427934 0.017312906 -514.61908 0 1091450 -514.61908 -514.61908 0.0042597541 0.0042680782 0.0039692575 0.0045419265 -514.61908 0 Loop time of 1.41717 on 1 procs for 765 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.615609453 -514.619084791 -514.619084791 Force two-norm initial, final = 0.648619 5.9418e-06 Force max component initial, final = 0.608649 3.59712e-06 Final line search alpha, max atom move = 1 3.59712e-06 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1619 | 1.1619 | 1.1619 | 0.0 | 81.99 Neigh | 0.12172 | 0.12172 | 0.12172 | 0.0 | 8.59 Comm | 0.037121 | 0.037121 | 0.037121 | 0.0 | 2.62 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00090575 | 0.00090575 | 0.00090575 | 0.0 | 0.06 Other | | 0.09533 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27927 ave 27927 max 27927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27927 Ave neighs/atom = 240.75 Neighbor list builds = 164 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 : 1091450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091450 -514.74869 -514.74869 -324.01121 45.979255 -99.710864 -918.30201 -514.74869 0 1091500 -514.75278 -514.75278 30.542398 41.898378 130.00904 -80.280224 -514.75278 0 1091600 -514.75319 -514.75319 -41.925722 -43.272559 -41.661086 -40.843522 -514.75319 0 1091700 -514.75321 -514.75321 0.029510374 -2.2537925 0.43234315 1.9099805 -514.75321 0 1091800 -514.75321 -514.75321 -0.082961575 -0.5506942 0.050934817 0.25087466 -514.75321 0 1091900 -514.75321 -514.75321 0.0012853832 0.0016205477 0.0020678925 0.00016770942 -514.75321 0 1092000 -514.75321 -514.75321 -0.00042860677 -0.00033975526 -0.00043632467 -0.00050974036 -514.75321 0 1092100 -514.75321 -514.75321 3.7578446e-08 1.2202339e-07 -1.0025312e-07 9.0965067e-08 -514.75321 0 1092200 -514.75321 -514.75321 -2.3369185e-09 -1.230219e-08 4.9006158e-09 3.9081824e-10 -514.75321 0 1092274 -514.75321 -514.75321 -2.4759269e-09 -5.7251428e-09 -5.3870698e-09 3.684432e-09 -514.75321 0 Loop time of 1.46544 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 = -514.748690477 -514.753206306 -514.753206306 Force two-norm initial, final = 0.773399 7.44701e-12 Force max component initial, final = 0.726982 4.53016e-12 Final line search alpha, max atom move = 1 4.53016e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2709 | 1.2709 | 1.2709 | 0.0 | 86.73 Neigh | 0.052412 | 0.052412 | 0.052412 | 0.0 | 3.58 Comm | 0.035672 | 0.035672 | 0.035672 | 0.0 | 2.43 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.01 Modify | 0.00099111 | 0.00099111 | 0.00099111 | 0.0 | 0.07 Other | | 0.1052 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27943 ave 27943 max 27943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27943 Ave neighs/atom = 240.888 Neighbor list builds = 78 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 : 1092274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092274 -514.90279 -514.90279 -327.87422 133.3407 -110.43062 -1006.5327 -514.90279 0 1092300 -514.90722 -514.90722 -72.95967 -44.562613 -79.6855 -94.630898 -514.90722 0 1092400 -514.90777 -514.90777 29.157288 16.71888 42.786112 27.966871 -514.90777 0 1092500 -514.90778 -514.90778 2.7744676 7.3977612 3.7767451 -2.8511034 -514.90778 0 1092600 -514.90778 -514.90778 -0.19208542 -0.068782379 -0.4368163 -0.070657572 -514.90778 0 1092700 -514.90778 -514.90778 -0.13143391 -0.042847667 0.69672795 -1.048182 -514.90778 0 1092800 -514.90778 -514.90778 -0.0038631932 -0.095516036 0.03782958 0.046096876 -514.90778 0 1092879 -514.90778 -514.90778 0.001355506 0.016786527 -0.012602897 -0.00011711128 -514.90778 0 Loop time of 1.0796 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 = -514.902794357 -514.907779231 -514.907779231 Force two-norm initial, final = 0.851819 1.67223e-05 Force max component initial, final = 0.796463 1.32761e-05 Final line search alpha, max atom move = 1 1.32761e-05 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92766 | 0.92766 | 0.92766 | 0.0 | 85.93 Neigh | 0.04724 | 0.04724 | 0.04724 | 0.0 | 4.38 Comm | 0.026612 | 0.026612 | 0.026612 | 0.0 | 2.46 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.06 Other | | 0.07725 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27939 ave 27939 max 27939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27939 Ave neighs/atom = 240.853 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 : 1092879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092879 -515.06957 -515.06957 -303.20452 225.23434 -109.72176 -1025.1261 -515.06957 0 1092900 -515.07361 -515.07361 -12.570493 -36.750487 6.8733556 -7.8343462 -515.07361 0 1093000 -515.07436 -515.07436 3.7173735 9.7160686 12.05301 -10.616958 -515.07436 0 1093100 -515.07437 -515.07437 0.094141645 -1.6739031 0.44864774 1.5076802 -515.07437 0 1093200 -515.07437 -515.07437 1.7183319 -0.20029132 2.3549861 3.000301 -515.07437 0 1093300 -515.07437 -515.07437 0.053308355 0.13439529 0.039539349 -0.014009575 -515.07437 0 1093400 -515.07437 -515.07437 0.0093803624 0.015335496 -0.0020033693 0.01480896 -515.07437 0 1093500 -515.07437 -515.07437 0.0017775319 -0.0011709682 0.004627399 0.0018761649 -515.07437 0 1093539 -515.07437 -515.07437 -0.00038298807 0.001829746 -0.0033881137 0.00040940348 -515.07437 0 Loop time of 1.155 on 1 procs for 660 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.069571392 -515.074369593 -515.074369593 Force two-norm initial, final = 0.877953 4.11381e-06 Force max component initial, final = 0.810822 2.67897e-06 Final line search alpha, max atom move = 1 2.67897e-06 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0043 | 1.0043 | 1.0043 | 0.0 | 86.95 Neigh | 0.039309 | 0.039309 | 0.039309 | 0.0 | 3.40 Comm | 0.027844 | 0.027844 | 0.027844 | 0.0 | 2.41 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.07 Other | | 0.08259 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27939 ave 27939 max 27939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27939 Ave neighs/atom = 240.853 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 : 1093539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093539 -515.23791 -515.23791 -260.7193 296.21145 -96.978513 -981.39084 -515.23791 0 1093600 -515.24183 -515.24183 -28.721729 -83.76867 -51.853314 49.456796 -515.24183 0 1093700 -515.24201 -515.24201 1.8478555 -1.9079703 4.670765 2.7807719 -515.24201 0 1093800 -515.24201 -515.24201 -0.45648297 -1.06656 -0.37778199 0.074893064 -515.24201 0 1093900 -515.24201 -515.24201 -0.082374604 0.39799001 0.051385394 -0.69649922 -515.24201 0 1094000 -515.24201 -515.24201 0.01075224 0.019776284 -0.026271433 0.03875187 -515.24201 0 1094100 -515.24201 -515.24201 0.0010066324 0.00065224789 0.0026236678 -0.00025601841 -515.24201 0 1094113 -515.24201 -515.24201 0.0022588581 0.0015061485 0.0070692092 -0.0017987833 -515.24201 0 Loop time of 1.02907 on 1 procs for 574 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.237911655 -515.242014921 -515.242014921 Force two-norm initial, final = 0.854168 5.95631e-06 Force max component initial, final = 0.775936 5.58795e-06 Final line search alpha, max atom move = 1 5.58795e-06 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85958 | 0.85958 | 0.85958 | 0.0 | 83.53 Neigh | 0.072852 | 0.072852 | 0.072852 | 0.0 | 7.08 Comm | 0.026263 | 0.026263 | 0.026263 | 0.0 | 2.55 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.06 Other | | 0.06957 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27941 ave 27941 max 27941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27941 Ave neighs/atom = 240.871 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 : 1094113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094113 -515.39545 -515.39545 -214.31186 319.94188 -76.491215 -886.38625 -515.39545 0 1094200 -515.39847 -515.39847 -23.232572 -12.925372 1.2368054 -58.009149 -515.39847 0 1094300 -515.39857 -515.39857 5.2542047 14.144963 -6.0341518 7.6518031 -515.39857 0 1094400 -515.39857 -515.39857 2.912679 3.7024782 1.4982168 3.5373422 -515.39857 0 1094500 -515.39857 -515.39857 -0.93703249 1.0769923 -0.43959155 -3.4484983 -515.39857 0 1094600 -515.39857 -515.39857 -0.035963903 -0.026807225 -0.081388126 0.00030364275 -515.39857 0 1094700 -515.39857 -515.39857 0.0006959303 0.0043356197 0.00068352987 -0.0029313586 -515.39857 0 1094743 -515.39857 -515.39857 1.5474489e-05 7.7965513e-05 1.2249648e-05 -4.3791693e-05 -515.39857 0 Loop time of 1.14045 on 1 procs for 630 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.395448876 -515.398574889 -515.398574889 Force two-norm initial, final = 0.781902 1.52497e-07 Force max component initial, final = 0.700607 6.1597e-08 Final line search alpha, max atom move = 1 6.1597e-08 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95865 | 0.95865 | 0.95865 | 0.0 | 84.06 Neigh | 0.072779 | 0.072779 | 0.072779 | 0.0 | 6.38 Comm | 0.029042 | 0.029042 | 0.029042 | 0.0 | 2.55 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.06 Other | | 0.07916 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27920 ave 27920 max 27920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27920 Ave neighs/atom = 240.69 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 : 1094743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094743 -515.53021 -515.53021 -172.0307 282.81361 -51.683776 -747.22192 -515.53021 0 1094800 -515.53223 -515.53223 -3.7847503 0.83137365 -9.0014164 -3.184208 -515.53223 0 1094900 -515.53228 -515.53228 0.1621962 7.5601884 -3.0986814 -3.9749184 -515.53228 0 1095000 -515.53228 -515.53228 -0.34894801 -0.90484851 0.27907111 -0.42106662 -515.53228 0 1095100 -515.53228 -515.53228 -2.864797 -2.685876 -3.900519 -2.0079961 -515.53228 0 1095200 -515.53228 -515.53228 -0.00046560766 0.013687103 -0.054021871 0.038937945 -515.53228 0 1095205 -515.53228 -515.53228 -0.0089827068 -0.011760392 -0.0086450473 -0.006542681 -515.53228 0 Loop time of 0.844407 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 = -515.530207201 -515.532279178 -515.532279178 Force two-norm initial, final = 0.660484 1.6053e-05 Force max component initial, final = 0.590473 9.28995e-06 Final line search alpha, max atom move = 1 9.28995e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69889 | 0.69889 | 0.69889 | 0.0 | 82.77 Neigh | 0.065772 | 0.065772 | 0.065772 | 0.0 | 7.79 Comm | 0.021786 | 0.021786 | 0.021786 | 0.0 | 2.58 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.06 Other | | 0.05729 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27920 ave 27920 max 27920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27920 Ave neighs/atom = 240.69 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 : 1095205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095205 -515.63195 -515.63195 -134.14931 190.29725 -21.042451 -571.70273 -515.63195 0 1095300 -515.63303 -515.63303 16.103837 13.599724 -9.3619188 44.073706 -515.63303 0 1095400 -515.63307 -515.63307 -0.40873621 2.2011086 1.6781985 -5.1055157 -515.63307 0 1095500 -515.63307 -515.63307 2.7940252 1.9679361 0.75463614 5.6595034 -515.63307 0 1095600 -515.63307 -515.63307 0.49155136 1.4571025 -0.88654418 0.90409573 -515.63307 0 1095700 -515.63307 -515.63307 0.00042673612 0.02138414 -0.01275976 -0.0073441719 -515.63307 0 1095800 -515.63307 -515.63307 5.0936712e-05 2.2699889e-05 -6.0865146e-05 0.00019097539 -515.63307 0 1095807 -515.63307 -515.63307 -1.2634686e-05 5.115116e-05 -4.6287398e-05 -4.2767821e-05 -515.63307 0 Loop time of 1.0764 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 = -515.631945893 -515.633067339 -515.633067339 Force two-norm initial, final = 0.496514 8.53825e-08 Force max component initial, final = 0.451697 4.04034e-08 Final line search alpha, max atom move = 1 4.04034e-08 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89967 | 0.89967 | 0.89967 | 0.0 | 83.58 Neigh | 0.075332 | 0.075332 | 0.075332 | 0.0 | 7.00 Comm | 0.027632 | 0.027632 | 0.027632 | 0.0 | 2.57 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.06 Other | | 0.07293 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27917 ave 27917 max 27917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27917 Ave neighs/atom = 240.664 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 : 1095807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095807 -515.69327 -515.69327 -100.00034 56.464375 15.129397 -371.59478 -515.69327 0 1095900 -515.69369 -515.69369 0.31498702 7.4931627 0.81491195 -7.3631136 -515.69369 0 1096000 -515.69369 -515.69369 -0.79851069 -2.4133795 1.924783 -1.9069356 -515.69369 0 1096100 -515.69369 -515.69369 -0.39552261 1.0207202 -2.3118676 0.10457958 -515.69369 0 1096200 -515.6937 -515.6937 -0.1481354 -0.30813342 -0.05481395 -0.08145884 -515.6937 0 1096300 -515.6937 -515.6937 -0.00038984375 -0.00061283907 -0.00069277354 0.00013608137 -515.6937 0 1096395 -515.6937 -515.6937 -0.00010748068 -0.00042763724 5.5481915e-05 4.971328e-05 -515.6937 0 Loop time of 1.01614 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 = -515.693271536 -515.693695093 -515.693695093 Force two-norm initial, final = 0.30903 3.50191e-07 Force max component initial, final = 0.293558 3.37783e-07 Final line search alpha, max atom move = 1 3.37783e-07 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90186 | 0.90186 | 0.90186 | 0.0 | 88.75 Neigh | 0.016011 | 0.016011 | 0.016011 | 0.0 | 1.58 Comm | 0.023646 | 0.023646 | 0.023646 | 0.0 | 2.33 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.07 Other | | 0.07381 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27920 ave 27920 max 27920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27920 Ave neighs/atom = 240.69 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 : 1096395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096395 -515.71045 -515.71045 -68.518331 -98.649802 54.607321 -161.51251 -515.71045 0 1096400 -515.71049 -515.71049 -7.2519496 57.746367 34.928277 -114.43049 -515.71049 0 1096500 -515.71052 -515.71052 0.18643423 -0.21357151 0.19791202 0.57496219 -515.71052 0 1096600 -515.71052 -515.71052 -0.01434306 0.0065845019 -0.14028074 0.090667054 -515.71052 0 1096700 -515.71052 -515.71052 0.00057246642 0.017063429 -0.027163007 0.011816977 -515.71052 0 1096800 -515.71052 -515.71052 -1.8501718e-05 -1.9977684e-05 -2.7027659e-05 -8.4998115e-06 -515.71052 0 1096900 -515.71052 -515.71052 1.7635686e-08 1.5117562e-08 1.7969452e-08 1.9820043e-08 -515.71052 0 Loop time of 0.890119 on 1 procs for 505 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.710452184 -515.710518783 -515.710518783 Force two-norm initial, final = 0.158473 3.0278e-11 Force max component initial, final = 0.127584 1.56566e-11 Final line search alpha, max atom move = 1 1.56566e-11 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79163 | 0.79163 | 0.79163 | 0.0 | 88.94 Neigh | 0.010897 | 0.010897 | 0.010897 | 0.0 | 1.22 Comm | 0.020839 | 0.020839 | 0.020839 | 0.0 | 2.34 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.07 Other | | 0.06597 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27928 ave 27928 max 27928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27928 Ave neighs/atom = 240.759 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 : 1096900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096900 -515.68377 -515.68377 -37.4884 -251.23056 94.653997 44.111365 -515.68377 0 1097000 -515.68383 -515.68383 -1.5772681 -5.4605864 -1.9449937 2.6737759 -515.68383 0 1097100 -515.68384 -515.68384 -0.50330256 -0.59083929 -0.58243695 -0.33663143 -515.68384 0 1097200 -515.68384 -515.68384 -0.052174715 -0.089000377 0.04654258 -0.11406635 -515.68384 0 1097300 -515.68384 -515.68384 0.0080531392 0.014126352 0.0025675189 0.0074655465 -515.68384 0 1097307 -515.68384 -515.68384 -0.003001381 -0.0021760449 -0.0016197884 -0.0052083097 -515.68384 0 Loop time of 0.690356 on 1 procs for 407 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.683772685 -515.683835143 -515.683835143 Force two-norm initial, final = 0.218055 4.84856e-06 Force max component initial, final = 0.198446 4.11384e-06 Final line search alpha, max atom move = 1 4.11384e-06 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61802 | 0.61802 | 0.61802 | 0.0 | 89.52 Neigh | 0.0050259 | 0.0050259 | 0.0050259 | 0.0 | 0.73 Comm | 0.0161 | 0.0161 | 0.0161 | 0.0 | 2.33 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.07 Other | | 0.05066 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27933 ave 27933 max 27933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27933 Ave neighs/atom = 240.802 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 : 1097307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097307 -515.61741 -515.61741 -2.7875002 -376.28157 133.4418 234.47727 -515.61741 0 1097400 -515.61776 -515.61776 0.0043817251 3.2309626 -0.74178412 -2.4760333 -515.61776 0 1097500 -515.61777 -515.61777 0.10697386 0.2273091 -0.45316758 0.54678006 -515.61777 0 1097600 -515.61777 -515.61777 0.07873502 -0.26761442 0.57163481 -0.067815336 -515.61777 0 1097700 -515.61777 -515.61777 -0.23623888 -0.21241036 -0.13492724 -0.36137904 -515.61777 0 1097749 -515.61777 -515.61777 -0.0021057027 0.041495287 -0.059154164 0.011341769 -515.61777 0 Loop time of 0.757855 on 1 procs for 442 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.617412606 -515.61776683 -515.61776683 Force two-norm initial, final = 0.375982 5.79039e-05 Force max component initial, final = 0.297219 4.67214e-05 Final line search alpha, max atom move = 1 4.67214e-05 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66137 | 0.66137 | 0.66137 | 0.0 | 87.27 Neigh | 0.023358 | 0.023358 | 0.023358 | 0.0 | 3.08 Comm | 0.018268 | 0.018268 | 0.018268 | 0.0 | 2.41 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.07 Other | | 0.05425 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27945 ave 27945 max 27945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27945 Ave neighs/atom = 240.905 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 : 1097749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097749 -515.5189 -515.5189 37.972447 -454.74595 167.49485 401.16844 -515.5189 0 1097800 -515.51972 -515.51972 5.9164246 -15.557952 13.971375 19.335851 -515.51972 0 1097900 -515.51974 -515.51974 -0.032455445 -0.093406936 -0.35409719 0.35013779 -515.51974 0 1098000 -515.51974 -515.51974 0.044809557 -0.072647335 0.06650796 0.14056805 -515.51974 0 1098100 -515.51974 -515.51974 0.048701091 0.047861702 0.031608821 0.06663275 -515.51974 0 1098200 -515.51974 -515.51974 -0.00048601378 -0.0032117246 0.0014678452 0.0002858381 -515.51974 0 1098300 -515.51974 -515.51974 -1.3462116e-07 3.1996221e-06 1.5585277e-06 -5.1620133e-06 -515.51974 0 1098392 -515.51974 -515.51974 1.9742798e-08 1.7090033e-08 2.0090769e-08 2.2047591e-08 -515.51974 0 Loop time of 1.1027 on 1 procs for 643 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.518900077 -515.519739346 -515.519739346 Force two-norm initial, final = 0.514199 3.23659e-11 Force max component initial, final = 0.359204 1.74134e-11 Final line search alpha, max atom move = 1 1.74134e-11 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96658 | 0.96658 | 0.96658 | 0.0 | 87.66 Neigh | 0.029536 | 0.029536 | 0.029536 | 0.0 | 2.68 Comm | 0.026554 | 0.026554 | 0.026554 | 0.0 | 2.41 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.07 Other | | 0.07915 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27955 ave 27955 max 27955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27955 Ave neighs/atom = 240.991 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 : 1098392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098392 -515.39815 -515.39815 82.397072 -480.27035 189.90053 537.56104 -515.39815 0 1098400 -515.39914 -515.39914 102.77246 -108.21902 317.20024 99.336149 -515.39914 0 1098500 -515.39953 -515.39953 1.8270609 1.5894633 5.7584279 -1.8667086 -515.39953 0 1098600 -515.39954 -515.39954 0.25000633 3.0477985 0.88274066 -3.1805201 -515.39954 0 1098700 -515.39954 -515.39954 -0.12674484 -0.63981483 -0.84604569 1.105626 -515.39954 0 1098800 -515.39954 -515.39954 -0.041672984 0.084555001 -0.10890172 -0.10067224 -515.39954 0 1098900 -515.39954 -515.39954 -0.0054851687 -0.012177715 -0.013784297 0.009506506 -515.39954 0 1099000 -515.39954 -515.39954 0.00088688541 0.001403378 0.00097401991 0.00028325828 -515.39954 0 1099100 -515.39954 -515.39954 -1.0008247e-07 2.4060776e-06 2.1313429e-06 -4.8376679e-06 -515.39954 0 1099198 -515.39954 -515.39954 2.0244037e-09 -3.0491335e-09 5.528587e-09 3.5937576e-09 -515.39954 0 Loop time of 1.39358 on 1 procs for 806 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.398147188 -515.399536444 -515.399536444 Force two-norm initial, final = 0.612092 1.30948e-11 Force max component initial, final = 0.424644 4.36725e-12 Final line search alpha, max atom move = 1 4.36725e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2246 | 1.2246 | 1.2246 | 0.0 | 87.87 Neigh | 0.033281 | 0.033281 | 0.033281 | 0.0 | 2.39 Comm | 0.033322 | 0.033322 | 0.033322 | 0.0 | 2.39 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.02 Modify | 0.0009737 | 0.0009737 | 0.0009737 | 0.0 | 0.07 Other | | 0.1012 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27959 ave 27959 max 27959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27959 Ave neighs/atom = 241.026 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 : 1099198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099198 -515.2663 -515.2663 130.55145 -449.86324 198.46352 643.05408 -515.2663 0 1099200 -515.26644 -515.26644 104.24954 205.25611 118.95345 -11.460947 -515.26644 0 1099300 -515.26818 -515.26818 -9.4993585 -11.676708 -3.7903304 -13.031037 -515.26818 0 1099400 -515.26819 -515.26819 0.089044032 0.84264105 -0.084640445 -0.49086851 -515.26819 0 1099500 -515.26819 -515.26819 0.035884246 0.035964575 0.058771124 0.012917039 -515.26819 0 1099525 -515.26819 -515.26819 -0.0018193752 0.01997703 0.00097641967 -0.026411575 -515.26819 0 Loop time of 0.577303 on 1 procs for 327 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.266297684 -515.268185857 -515.268185857 Force two-norm initial, final = 0.667144 2.62762e-05 Force max component initial, final = 0.508031 2.08636e-05 Final line search alpha, max atom move = 1 2.08636e-05 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4877 | 0.4877 | 0.4877 | 0.0 | 84.48 Neigh | 0.034564 | 0.034564 | 0.034564 | 0.0 | 5.99 Comm | 0.01461 | 0.01461 | 0.01461 | 0.0 | 2.53 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.07 Other | | 0.03994 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27943 ave 27943 max 27943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27943 Ave neighs/atom = 240.888 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 : 1099525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099525 -515.13464 -515.13464 179.16601 -369.96236 193.5259 713.9345 -515.13464 0 1099600 -515.13683 -515.13683 -7.6310779 24.249958 -23.296495 -23.846697 -515.13683 0 1099700 -515.13686 -515.13686 1.947075 2.7538247 4.4709515 -1.383551 -515.13686 0 1099800 -515.13686 -515.13686 4.5240803 7.2916082 1.5101276 4.770505 -515.13686 0 1099900 -515.13687 -515.13687 0.017229896 0.051043833 -0.080703113 0.081348967 -515.13687 0 1100000 -515.13687 -515.13687 -0.080336064 0.070553843 -0.15013398 -0.16142806 -515.13687 0 1100100 -515.13687 -515.13687 0.00076484284 0.018460033 -0.00035143626 -0.015814068 -515.13687 0 1100118 -515.13687 -515.13687 0.00013671398 -0.00010399907 0.0032408816 -0.0027267406 -515.13687 0 Loop time of 1.11674 on 1 procs for 593 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.134637407 -515.136865386 -515.136865386 Force two-norm initial, final = 0.683321 4.74073e-06 Force max component initial, final = 0.564117 2.56114e-06 Final line search alpha, max atom move = 1 2.56114e-06 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94459 | 0.94459 | 0.94459 | 0.0 | 84.58 Neigh | 0.062732 | 0.062732 | 0.062732 | 0.0 | 5.62 Comm | 0.028498 | 0.028498 | 0.028498 | 0.0 | 2.55 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.07 Other | | 0.08 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 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 : 1100118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100118 -515.01341 -515.01341 217.34997 -260.44223 175.31174 737.18039 -515.01341 0 1100200 -515.01569 -515.01569 0.47452301 7.0901371 -3.3327307 -2.3338374 -515.01569 0 1100300 -515.0157 -515.0157 -1.9415658 -4.5074716 0.041117261 -1.3583431 -515.0157 0 1100400 -515.0157 -515.0157 0.017116148 -0.16496255 0.16342897 0.052882031 -515.0157 0 1100500 -515.0157 -515.0157 -0.00044572469 0.001521393 0.00089191113 -0.0037504782 -515.0157 0 1100600 -515.0157 -515.0157 -0.00065902004 -0.0006025808 -0.0010008069 -0.00037367239 -515.0157 0 1100700 -515.0157 -515.0157 -1.1338585e-07 -3.0334479e-06 2.0445565e-06 6.4873379e-07 -515.0157 0 1100771 -515.0157 -515.0157 8.5615529e-09 3.6292448e-08 4.5506526e-08 -5.6114316e-08 -515.0157 0 Loop time of 1.17044 on 1 procs for 653 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.013407403 -515.015700259 -515.015700259 Force two-norm initial, final = 0.662554 7.25083e-11 Force max component initial, final = 0.582608 4.43455e-11 Final line search alpha, max atom move = 1 4.43455e-11 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0152 | 1.0152 | 1.0152 | 0.0 | 86.74 Neigh | 0.040474 | 0.040474 | 0.040474 | 0.0 | 3.46 Comm | 0.028728 | 0.028728 | 0.028728 | 0.0 | 2.45 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.01 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.06 Other | | 0.08515 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27923 ave 27923 max 27923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27923 Ave neighs/atom = 240.716 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 : 1100771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100771 -514.91069 -514.91069 233.99844 -148.19865 146.27196 703.92199 -514.91069 0 1100800 -514.91249 -514.91249 -49.127109 -105.05038 -28.734751 -13.596197 -514.91249 0 1100900 -514.91271 -514.91271 -4.2077497 -4.9370239 -3.356012 -4.3302131 -514.91271 0 1101000 -514.91271 -514.91271 0.023937598 -0.6676527 -0.097140325 0.83660582 -514.91271 0 1101100 -514.91271 -514.91271 -0.064854401 -0.11994233 -0.063700252 -0.010920618 -514.91271 0 1101200 -514.91271 -514.91271 -0.000145683 0.0038665625 -0.0031357325 -0.001167879 -514.91271 0 1101300 -514.91271 -514.91271 -7.9387778e-08 6.6261386e-08 9.0399881e-08 -3.948246e-07 -514.91271 0 1101400 -514.91271 -514.91271 6.8639083e-10 -1.6553498e-09 -1.7708405e-09 5.4853628e-09 -514.91271 0 1101466 -514.91271 -514.91271 1.0042686e-09 1.7096158e-09 9.8178978e-10 3.2140031e-10 -514.91271 0 Loop time of 1.20335 on 1 procs for 695 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.910687262 -514.912712706 -514.912712706 Force two-norm initial, final = 0.606269 2.96733e-12 Force max component initial, final = 0.556465 1.35192e-12 Final line search alpha, max atom move = 1 1.35192e-12 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0445 | 1.0445 | 1.0445 | 0.0 | 86.80 Neigh | 0.042555 | 0.042555 | 0.042555 | 0.0 | 3.54 Comm | 0.029437 | 0.029437 | 0.029437 | 0.0 | 2.45 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.07 Other | | 0.08579 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27919 ave 27919 max 27919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27919 Ave neighs/atom = 240.681 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 : 1101466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101466 -514.83197 -514.83197 219.21583 -66.251692 110.01713 613.88204 -514.83197 0 1101500 -514.83324 -514.83324 9.57115 -3.6207 46.543468 -14.209318 -514.83324 0 1101600 -514.83343 -514.83343 7.8453026 5.7823502 3.3895407 14.364017 -514.83343 0 1101700 -514.83344 -514.83344 -0.73095848 -0.33534484 -0.9848538 -0.87267679 -514.83344 0 1101800 -514.83344 -514.83344 -0.25505805 -0.24150567 -0.33555954 -0.18810894 -514.83344 0 1101900 -514.83344 -514.83344 -0.0013590265 -0.0023726863 -0.00206775 0.00036335671 -514.83344 0 1101915 -514.83344 -514.83344 0.00035177477 -0.0061478713 0.0089942269 -0.0017910313 -514.83344 0 Loop time of 0.800805 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 = -514.831966628 -514.833437579 -514.833437579 Force two-norm initial, final = 0.515978 8.83197e-06 Force max component initial, final = 0.485419 7.11395e-06 Final line search alpha, max atom move = 1 7.11395e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68123 | 0.68123 | 0.68123 | 0.0 | 85.07 Neigh | 0.042318 | 0.042318 | 0.042318 | 0.0 | 5.28 Comm | 0.020273 | 0.020273 | 0.020273 | 0.0 | 2.53 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.07 Other | | 0.05631 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27919 ave 27919 max 27919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27919 Ave neighs/atom = 240.681 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 : 1101915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101915 -514.78033 -514.78033 175.17141 -21.205617 70.880781 475.83907 -514.78033 0 1102000 -514.78112 -514.78112 10.481028 -2.6009413 19.693229 14.350797 -514.78112 0 1102100 -514.78113 -514.78113 -1.1427403 -1.9043328 -1.5770293 0.053141091 -514.78113 0 1102200 -514.78113 -514.78113 -0.71370213 -0.82401828 -0.15237943 -1.1647087 -514.78113 0 1102300 -514.78113 -514.78113 -0.23271482 -0.054996448 0.47818219 -1.1213302 -514.78113 0 1102329 -514.78113 -514.78113 -0.067344444 0.039706024 -0.15700544 -0.084733918 -514.78113 0 Loop time of 0.76238 on 1 procs for 414 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.780328652 -514.781133032 -514.781133032 Force two-norm initial, final = 0.393454 0.000164002 Force max component initial, final = 0.37636 0.000124209 Final line search alpha, max atom move = 1 0.000124209 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64232 | 0.64232 | 0.64232 | 0.0 | 84.25 Neigh | 0.046091 | 0.046091 | 0.046091 | 0.0 | 6.05 Comm | 0.019518 | 0.019518 | 0.019518 | 0.0 | 2.56 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.08 Other | | 0.05374 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27911 ave 27911 max 27911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27911 Ave neighs/atom = 240.612 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 : 1102329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102329 -514.75694 -514.75694 113.82857 2.7292242 32.873585 305.8829 -514.75694 0 1102400 -514.7572 -514.7572 0.74947189 0.40834882 0.76168719 1.0783797 -514.7572 0 1102500 -514.7572 -514.7572 0.40888539 -1.6842789 3.7106032 -0.79966814 -514.7572 0 1102600 -514.7572 -514.7572 -0.022478185 0.034115849 -0.070747185 -0.030803218 -514.7572 0 1102700 -514.7572 -514.7572 0.00017168111 0.0026450843 0.0027586404 -0.0048886814 -514.7572 0 1102800 -514.7572 -514.7572 1.145227e-07 1.8843257e-07 1.4645115e-07 8.6843769e-09 -514.7572 0 1102848 -514.7572 -514.7572 3.9610567e-08 3.288008e-08 3.1145369e-08 5.4806251e-08 -514.7572 0 Loop time of 0.886916 on 1 procs for 519 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.75693923 -514.757204802 -514.757204802 Force two-norm initial, final = 0.248422 5.92285e-11 Force max component initial, final = 0.241985 4.3357e-11 Final line search alpha, max atom move = 1 4.3357e-11 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77296 | 0.77296 | 0.77296 | 0.0 | 87.15 Neigh | 0.028291 | 0.028291 | 0.028291 | 0.0 | 3.19 Comm | 0.021503 | 0.021503 | 0.021503 | 0.0 | 2.42 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.06 Other | | 0.06347 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27901 ave 27901 max 27901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27901 Ave neighs/atom = 240.526 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 : 1102848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102848 -514.76179 -514.76179 45.241233 19.573201 -1.8500815 118.00058 -514.76179 0 1102900 -514.76182 -514.76182 -1.1178465 -1.6171166 -2.2990941 0.56267115 -514.76182 0 1103000 -514.76182 -514.76182 1.5047569 0.45120055 2.560265 1.5028052 -514.76182 0 1103100 -514.76182 -514.76182 -0.10047328 -0.008215682 0.64255571 -0.93575985 -514.76182 0 1103200 -514.76182 -514.76182 -0.13488269 0.085106439 -0.2157383 -0.2740162 -514.76182 0 1103300 -514.76182 -514.76182 -0.029594792 -0.16010339 -0.031081182 0.1024002 -514.76182 0 1103400 -514.76182 -514.76182 0.0062722981 0.0057206802 0.0087097757 0.0043864385 -514.76182 0 1103500 -514.76182 -514.76182 5.1054783e-05 3.4673789e-05 5.0676478e-05 6.781408e-05 -514.76182 0 1103600 -514.76182 -514.76182 4.6451604e-07 3.2929008e-06 -2.913975e-06 1.0146223e-06 -514.76182 0 1103672 -514.76182 -514.76182 -1.0468304e-08 -1.4026628e-08 -1.5035708e-08 -2.3425756e-09 -514.76182 0 Loop time of 1.42786 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 = -514.761788096 -514.76182076 -514.76182076 Force two-norm initial, final = 0.0968913 2.26451e-11 Force max component initial, final = 0.0933623 1.18968e-11 Final line search alpha, max atom move = 1 1.18968e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2806 | 1.2806 | 1.2806 | 0.0 | 89.69 Neigh | 0.004699 | 0.004699 | 0.004699 | 0.0 | 0.33 Comm | 0.033484 | 0.033484 | 0.033484 | 0.0 | 2.35 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Modify | 0.0010116 | 0.0010116 | 0.0010116 | 0.0 | 0.07 Other | | 0.1078 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27915 ave 27915 max 27915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27915 Ave neighs/atom = 240.647 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 : 1103672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103672 -514.79431 -514.79431 -30.826479 25.419311 -37.003805 -80.894945 -514.79431 0 1103700 -514.79448 -514.79448 53.911699 88.393841 46.728293 26.612964 -514.79448 0 1103800 -514.79449 -514.79449 -0.16712066 1.2067131 -2.8093261 1.101251 -514.79449 0 1103900 -514.79449 -514.79449 -0.10150881 -0.22188939 0.16108211 -0.24371916 -514.79449 0 1104000 -514.79449 -514.79449 -0.006913138 -0.0043899089 -0.0083749462 -0.0079745589 -514.79449 0 1104100 -514.79449 -514.79449 3.375951e-07 2.084355e-06 -2.8221996e-06 1.7506299e-06 -514.79449 0 1104190 -514.79449 -514.79449 -8.6852879e-09 -2.2687816e-08 -1.6438068e-08 1.307002e-08 -514.79449 0 Loop time of 0.906031 on 1 procs for 518 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.794307931 -514.794487217 -514.794487217 Force two-norm initial, final = 0.0968941 3.83926e-11 Force max component initial, final = 0.0640064 1.79502e-11 Final line search alpha, max atom move = 1 1.79502e-11 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80139 | 0.80139 | 0.80139 | 0.0 | 88.45 Neigh | 0.014535 | 0.014535 | 0.014535 | 0.0 | 1.60 Comm | 0.021641 | 0.021641 | 0.021641 | 0.0 | 2.39 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.07 Other | | 0.06773 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27927 ave 27927 max 27927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27927 Ave neighs/atom = 240.75 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 : 1104190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104190 -514.85337 -514.85337 -105.24529 33.467417 -73.210616 -275.99267 -514.85337 0 1104200 -514.8539 -514.8539 68.464079 78.904177 94.860557 31.627503 -514.8539 0 1104300 -514.85404 -514.85404 1.435279 0.33248306 -2.6330075 6.6063615 -514.85404 0 1104400 -514.85404 -514.85404 0.51458586 -1.0153059 0.71808177 1.8409817 -514.85404 0 1104500 -514.85404 -514.85404 -0.32308889 0.70853053 -0.83199085 -0.84580635 -514.85404 0 1104585 -514.85404 -514.85404 -0.018275164 0.015198588 -0.056140917 -0.013883163 -514.85404 0 Loop time of 0.71361 on 1 procs for 395 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.85337345 -514.854039347 -514.854039347 Force two-norm initial, final = 0.253212 5.66269e-05 Force max component initial, final = 0.21836 4.44111e-05 Final line search alpha, max atom move = 1 4.44111e-05 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60912 | 0.60912 | 0.60912 | 0.0 | 85.36 Neigh | 0.034863 | 0.034863 | 0.034863 | 0.0 | 4.89 Comm | 0.017918 | 0.017918 | 0.017918 | 0.0 | 2.51 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.07 Other | | 0.05115 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27939 ave 27939 max 27939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27939 Ave neighs/atom = 240.853 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 : 1104585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104585 -514.93695 -514.93695 -160.67077 71.245912 -108.12178 -445.13645 -514.93695 0 1104600 -514.93805 -514.93805 -13.562948 -14.949262 -21.1152 -4.6243822 -514.93805 0 1104700 -514.93825 -514.93825 4.4262472 0.45105767 19.851772 -7.0240885 -514.93825 0 1104800 -514.93826 -514.93826 0.15716731 0.070250465 0.39846491 0.0027865669 -514.93826 0 1104900 -514.93826 -514.93826 0.039647248 0.035532755 0.049136668 0.034272321 -514.93826 0 1105000 -514.93826 -514.93826 0.00073028955 0.0007682277 0.00081756273 0.00060507822 -514.93826 0 1105100 -514.93826 -514.93826 8.3617078e-09 6.9756372e-08 6.9699397e-08 -1.1437064e-07 -514.93826 0 1105200 -514.93826 -514.93826 3.1395385e-09 1.2559391e-08 -1.3949951e-08 1.0809176e-08 -514.93826 0 1105248 -514.93826 -514.93826 -1.7938404e-09 8.4647158e-10 5.8052489e-10 -6.8085177e-09 -514.93826 0 Loop time of 1.15703 on 1 procs for 663 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.936946403 -514.938256626 -514.938256626 Force two-norm initial, final = 0.39673 8.99311e-12 Force max component initial, final = 0.35213 5.38596e-12 Final line search alpha, max atom move = 1 5.38596e-12 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0052 | 1.0052 | 1.0052 | 0.0 | 86.88 Neigh | 0.038471 | 0.038471 | 0.038471 | 0.0 | 3.33 Comm | 0.028188 | 0.028188 | 0.028188 | 0.0 | 2.44 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.00080132 | 0.00080132 | 0.00080132 | 0.0 | 0.07 Other | | 0.08419 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27965 ave 27965 max 27965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27965 Ave neighs/atom = 241.078 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 : 1105248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105248 -515.04148 -515.04148 -186.9937 148.16415 -138.67824 -570.46702 -515.04148 0 1105300 -515.04323 -515.04323 82.390095 50.489687 139.83885 56.841745 -515.04323 0 1105400 -515.04334 -515.04334 -7.6697854 -3.0240775 -11.992909 -7.9923697 -515.04334 0 1105500 -515.04334 -515.04334 0.09138957 -0.032062434 0.43258429 -0.12635315 -515.04334 0 1105600 -515.04334 -515.04334 0.27245152 0.24199124 -0.04382173 0.61918505 -515.04334 0 1105676 -515.04334 -515.04334 -0.083378705 -0.076136192 -0.059391331 -0.11460859 -515.04334 0 Loop time of 0.788055 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 = -515.041475047 -515.043340868 -515.043340868 Force two-norm initial, final = 0.511416 0.000127779 Force max component initial, final = 0.451178 9.06455e-05 Final line search alpha, max atom move = 1 9.06455e-05 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65047 | 0.65047 | 0.65047 | 0.0 | 82.54 Neigh | 0.062227 | 0.062227 | 0.062227 | 0.0 | 7.90 Comm | 0.020647 | 0.020647 | 0.020647 | 0.0 | 2.62 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.06 Other | | 0.05412 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27961 ave 27961 max 27961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27961 Ave neighs/atom = 241.043 Neighbor list builds = 90 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1105676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105676 -515.16118 -515.16118 -189.5173 241.00765 -162.88563 -646.67391 -515.16118 0 1105700 -515.16301 -515.16301 126.05571 86.276164 72.877662 219.01331 -515.16301 0 1105800 -515.16334 -515.16334 5.0638519 5.4077671 5.5010271 4.2827616 -515.16334 0 1105900 -515.16335 -515.16335 -0.67983696 -1.403467 1.8620393 -2.4980832 -515.16335 0 1106000 -515.16335 -515.16335 0.0028142647 0.0049039014 0.0055122321 -0.0019733395 -515.16335 0 1106100 -515.16335 -515.16335 -1.1867287e-06 -3.1806206e-06 -3.5230779e-06 3.1435125e-06 -515.16335 0 1106200 -515.16335 -515.16335 -1.12609e-07 -1.0967893e-07 -1.3042995e-07 -9.7718129e-08 -515.16335 0 1106238 -515.16335 -515.16335 -2.2014692e-09 -4.7483367e-09 -2.9339356e-09 1.0778647e-09 -515.16335 0 Loop time of 1.00706 on 1 procs for 562 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.161179669 -515.163350874 -515.163350874 Force two-norm initial, final = 0.593335 6.73719e-12 Force max component initial, final = 0.511327 3.75322e-12 Final line search alpha, max atom move = 1 3.75322e-12 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85299 | 0.85299 | 0.85299 | 0.0 | 84.70 Neigh | 0.055953 | 0.055953 | 0.055953 | 0.0 | 5.56 Comm | 0.025599 | 0.025599 | 0.025599 | 0.0 | 2.54 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.07 Other | | 0.0717 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27973 ave 27973 max 27973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27973 Ave neighs/atom = 241.147 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 : 1106238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106238 -515.28793 -515.28793 -174.51197 328.83416 -178.64923 -673.72086 -515.28793 0 1106300 -515.29005 -515.29005 -4.3713082 13.804132 -32.991138 6.0730811 -515.29005 0 1106400 -515.29009 -515.29009 -0.032385943 1.5877676 -0.17995667 -1.5049687 -515.29009 0 1106500 -515.29009 -515.29009 -1.6619479 -3.6553648 -1.1567693 -0.17370965 -515.29009 0 1106600 -515.29009 -515.29009 0.99988188 1.2373199 0.62273794 1.1395878 -515.29009 0 1106700 -515.29009 -515.29009 0.0001006121 1.9077199e-05 -0.00020510877 0.00048786789 -515.29009 0 1106770 -515.29009 -515.29009 2.3501118e-05 3.0258748e-05 3.7886072e-05 2.3585329e-06 -515.29009 0 Loop time of 0.936892 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 = -515.287929366 -515.290091528 -515.290091528 Force two-norm initial, final = 0.63948 3.91765e-08 Force max component initial, final = 0.532588 2.99455e-08 Final line search alpha, max atom move = 1 2.99455e-08 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7922 | 0.7922 | 0.7922 | 0.0 | 84.56 Neigh | 0.053885 | 0.053885 | 0.053885 | 0.0 | 5.75 Comm | 0.023788 | 0.023788 | 0.023788 | 0.0 | 2.54 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.06 Other | | 0.06629 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27973 ave 27973 max 27973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27973 Ave neighs/atom = 241.147 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 : 1106770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106770 -515.41175 -515.41175 -146.78697 393.96716 -184.18564 -650.14243 -515.41175 0 1106800 -515.41336 -515.41336 47.489825 114.04183 27.521489 0.90616064 -515.41336 0 1106900 -515.4136 -515.4136 8.078085 10.953516 3.1791846 10.101554 -515.4136 0 1107000 -515.41361 -515.41361 2.9570734 4.6766171 1.6454839 2.5491193 -515.41361 0 1107100 -515.41361 -515.41361 0.87080014 1.9200924 0.56439084 0.1279172 -515.41361 0 1107200 -515.41361 -515.41361 -0.093335887 0.40402407 -0.22518117 -0.45885057 -515.41361 0 1107300 -515.41361 -515.41361 -0.030682373 -0.090464622 0.16767445 -0.16925695 -515.41361 0 1107302 -515.41361 -515.41361 -0.04425693 -0.035122427 -0.072960216 -0.024688148 -515.41361 0 Loop time of 0.967225 on 1 procs for 532 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.411750939 -515.413608106 -515.413608106 Force two-norm initial, final = 0.643856 9.00469e-05 Force max component initial, final = 0.51384 5.76596e-05 Final line search alpha, max atom move = 1 5.76596e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81562 | 0.81562 | 0.81562 | 0.0 | 84.33 Neigh | 0.057026 | 0.057026 | 0.057026 | 0.0 | 5.90 Comm | 0.024718 | 0.024718 | 0.024718 | 0.0 | 2.56 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 0.07 Other | | 0.06903 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27948 ave 27948 max 27948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27948 Ave neighs/atom = 240.931 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 : 1107302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107302 -515.52169 -515.52169 -110.68547 421.05917 -177.96562 -575.14995 -515.52169 0 1107400 -515.52303 -515.52303 -1.0024567 -1.2993202 -0.70350546 -1.0045446 -515.52303 0 1107500 -515.52304 -515.52304 0.098019377 -0.27449469 3.0068528 -2.4383 -515.52304 0 1107600 -515.52304 -515.52304 -0.0015801015 0.010643113 0.0020290142 -0.017412432 -515.52304 0 1107700 -515.52304 -515.52304 8.0862016e-06 8.6711592e-06 8.6909214e-06 6.8965241e-06 -515.52304 0 1107800 -515.52304 -515.52304 -3.7031679e-08 -2.6641462e-08 -4.3429596e-08 -4.102398e-08 -515.52304 0 1107807 -515.52304 -515.52304 -6.6477235e-10 3.1896641e-09 2.4652743e-08 -2.9836724e-08 -515.52304 0 Loop time of 0.86723 on 1 procs for 505 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 = -515.521691946 -515.52303525 -515.52303525 Force two-norm initial, final = 0.600053 3.13948e-11 Force max component initial, final = 0.454491 2.35803e-11 Final line search alpha, max atom move = 1 2.35803e-11 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75613 | 0.75613 | 0.75613 | 0.0 | 87.19 Neigh | 0.02554 | 0.02554 | 0.02554 | 0.0 | 2.95 Comm | 0.021052 | 0.021052 | 0.021052 | 0.0 | 2.43 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.07 Other | | 0.06381 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27950 ave 27950 max 27950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27950 Ave neighs/atom = 240.948 Neighbor list builds = 35 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1107807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107807 -515.60696 -515.60696 -70.998758 399.38949 -158.70803 -453.67773 -515.60696 0 1107900 -515.60772 -515.60772 7.3618803 20.077102 15.983185 -13.974647 -515.60772 0 1108000 -515.60773 -515.60773 2.212742 -2.1140815 -2.3932476 11.145555 -515.60773 0 1108100 -515.60773 -515.60773 0.016733402 0.25361749 -0.083938392 -0.1194789 -515.60773 0 1108200 -515.60773 -515.60773 0.035942915 -0.047952412 0.12370796 0.032073198 -515.60773 0 1108278 -515.60773 -515.60773 -0.00014618419 0.00061983029 -0.00030701693 -0.00075136594 -515.60773 0 Loop time of 0.870676 on 1 procs for 471 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.606964236 -515.607728766 -515.607728766 Force two-norm initial, final = 0.506218 9.9344e-07 Force max component initial, final = 0.358456 5.9373e-07 Final line search alpha, max atom move = 1 5.9373e-07 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74908 | 0.74908 | 0.74908 | 0.0 | 86.03 Neigh | 0.0348 | 0.0348 | 0.0348 | 0.0 | 4.00 Comm | 0.021663 | 0.021663 | 0.021663 | 0.0 | 2.49 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.07 Other | | 0.06443 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27966 ave 27966 max 27966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27966 Ave neighs/atom = 241.086 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1108278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108278 -515.65827 -515.65827 -35.093968 322.38183 -131.0488 -296.61493 -515.65827 0 1108300 -515.65852 -515.65852 -15.524833 9.3202918 -74.222342 18.327552 -515.65852 0 1108400 -515.65855 -515.65855 7.3145982 21.722126 14.882007 -14.660339 -515.65855 0 1108500 -515.65855 -515.65855 -0.86785333 -0.86459509 -0.78130626 -0.95765865 -515.65855 0 1108600 -515.65855 -515.65855 0.64015679 0.19192508 -0.19753297 1.9260783 -515.65855 0 1108700 -515.65855 -515.65855 0.0067135335 0.0085450421 -0.0045736572 0.016169216 -515.65855 0 1108766 -515.65855 -515.65855 0.00015235139 -0.0017413593 0.00082470509 0.0013737083 -515.65855 0 Loop time of 0.867663 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 = -515.658267809 -515.658553872 -515.658553872 Force two-norm initial, final = 0.366761 2.15794e-06 Force max component initial, final = 0.254696 1.37546e-06 Final line search alpha, max atom move = 1 1.37546e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75451 | 0.75451 | 0.75451 | 0.0 | 86.96 Neigh | 0.026834 | 0.026834 | 0.026834 | 0.0 | 3.09 Comm | 0.021263 | 0.021263 | 0.021263 | 0.0 | 2.45 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00061727 | 0.00061727 | 0.00061727 | 0.0 | 0.07 Other | | 0.06432 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27941 ave 27941 max 27941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27941 Ave neighs/atom = 240.871 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 : 1108766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108766 -515.66906 -515.66906 -6.210665 196.48703 -99.232327 -115.8867 -515.66906 0 1108800 -515.6691 -515.6691 -1.2167196 -1.42721 -2.5212448 0.29829611 -515.6691 0 1108900 -515.6691 -515.6691 -1.0064696 -0.11585242 -1.287935 -1.6156213 -515.6691 0 1109000 -515.6691 -515.6691 -0.09396097 -0.0071801326 -0.28404569 0.0093429088 -515.6691 0 1109100 -515.6691 -515.6691 -1.1015673 -0.84825119 -1.1846193 -1.2718313 -515.6691 0 1109200 -515.6691 -515.6691 -0.0037816016 -0.008686735 0.0022933915 -0.0049514613 -515.6691 0 1109300 -515.6691 -515.6691 -2.1506002e-05 -4.4494208e-05 -0.00010368658 8.366278e-05 -515.6691 0 1109400 -515.6691 -515.6691 -2.3822481e-07 1.8815737e-06 -6.0685264e-07 -1.9893954e-06 -515.6691 0 1109500 -515.6691 -515.6691 2.0911174e-07 9.9979443e-08 1.9726417e-07 3.3009161e-07 -515.6691 0 1109535 -515.6691 -515.6691 -6.5845366e-08 -8.8837094e-08 1.8995998e-08 -1.27695e-07 -515.6691 0 Loop time of 1.29638 on 1 procs for 769 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.669064073 -515.669103654 -515.669103654 Force two-norm initial, final = 0.197403 1.25289e-10 Force max component initial, final = 0.155227 1.00884e-10 Final line search alpha, max atom move = 1 1.00884e-10 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.159 | 1.159 | 1.159 | 0.0 | 89.40 Neigh | 0.0084221 | 0.0084221 | 0.0084221 | 0.0 | 0.65 Comm | 0.030457 | 0.030457 | 0.030457 | 0.0 | 2.35 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.02 Modify | 0.00089121 | 0.00089121 | 0.00089121 | 0.0 | 0.07 Other | | 0.09743 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27943 ave 27943 max 27943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27943 Ave neighs/atom = 240.888 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 : 1109535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109535 -515.6364 -515.6364 19.311566 42.63274 -63.600039 78.901997 -515.6364 0 1109600 -515.6365 -515.6365 2.1555437 -2.3955022 5.0037237 3.8584095 -515.6365 0 1109700 -515.6365 -515.6365 -0.1961089 -0.81500392 0.16044779 0.066229416 -515.6365 0 1109800 -515.6365 -515.6365 -0.55229226 -0.15299504 -0.91104241 -0.59283932 -515.6365 0 1109900 -515.6365 -515.6365 0.0067976373 0.066088375 -0.18590915 0.14021369 -515.6365 0 1110000 -515.6365 -515.6365 0.00028362615 0.00034107946 0.0002131892 0.0002966098 -515.6365 0 1110100 -515.6365 -515.6365 -2.3877024e-07 -2.0902657e-07 -6.8888643e-08 -4.3839551e-07 -515.6365 0 1110165 -515.6365 -515.6365 -9.5248003e-09 -2.5902857e-08 -8.3800823e-09 5.7085383e-09 -515.6365 0 Loop time of 1.07087 on 1 procs for 630 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.636396617 -515.636501772 -515.636501772 Force two-norm initial, final = 0.102506 3.07353e-11 Force max component initial, final = 0.0623328 2.04636e-11 Final line search alpha, max atom move = 1 2.04636e-11 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95826 | 0.95826 | 0.95826 | 0.0 | 89.48 Neigh | 0.0063221 | 0.0063221 | 0.0063221 | 0.0 | 0.59 Comm | 0.024966 | 0.024966 | 0.024966 | 0.0 | 2.33 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.07 Other | | 0.08045 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27932 ave 27932 max 27932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27932 Ave neighs/atom = 240.793 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1110165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110165 -515.56127 -515.56127 45.558555 -114.40165 -25.722352 276.79966 -515.56127 0 1110200 -515.56175 -515.56175 -7.3349379 14.603583 -24.318698 -12.289699 -515.56175 0 1110300 -515.56178 -515.56178 0.14468054 0.10702786 0.01910349 0.30791028 -515.56178 0 1110400 -515.56178 -515.56178 -1.0676273 -0.83658232 -0.13073395 -2.2355655 -515.56178 0 1110500 -515.56178 -515.56178 0.02379245 -0.14897688 0.13033566 0.090018569 -515.56178 0 1110600 -515.56178 -515.56178 -0.0053688744 -0.0081258846 -0.0020672601 -0.0059134786 -515.56178 0 1110657 -515.56178 -515.56178 0.0007216349 0.00042343656 0.00064212006 0.0010993481 -515.56178 0 Loop time of 0.833827 on 1 procs for 492 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.561269816 -515.561776106 -515.561776106 Force two-norm initial, final = 0.261485 1.06683e-06 Force max component initial, final = 0.218677 8.68451e-07 Final line search alpha, max atom move = 1 8.68451e-07 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73906 | 0.73906 | 0.73906 | 0.0 | 88.64 Neigh | 0.012278 | 0.012278 | 0.012278 | 0.0 | 1.47 Comm | 0.020445 | 0.020445 | 0.020445 | 0.0 | 2.45 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.07 Other | | 0.06134 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27924 ave 27924 max 27924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27924 Ave neighs/atom = 240.724 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 : 1110657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110657 -515.44856 -515.44856 74.714808 -251.03831 11.458007 463.72473 -515.44856 0 1110700 -515.44971 -515.44971 -35.237717 -40.789741 -20.187259 -44.736152 -515.44971 0 1110800 -515.44976 -515.44976 -1.9751721 -3.4552708 2.3439457 -4.8141913 -515.44976 0 1110900 -515.44976 -515.44976 0.051576021 -1.1357951 0.69470472 0.59581841 -515.44976 0 1111000 -515.44976 -515.44976 1.2440412 0.97501453 1.2687326 1.4883763 -515.44976 0 1111100 -515.44976 -515.44976 0.0055014095 0.052939743 -0.0091910141 -0.0272445 -515.44976 0 1111200 -515.44976 -515.44976 0.0018347368 0.0055199311 0.017036833 -0.017052554 -515.44976 0 1111300 -515.44976 -515.44976 1.6880087e-05 9.1881389e-05 -2.5065263e-06 -3.8734601e-05 -515.44976 0 1111400 -515.44976 -515.44976 -6.6916613e-08 5.7788764e-06 -8.3847402e-06 2.405114e-06 -515.44976 0 1111469 -515.44976 -515.44976 -7.9077348e-09 5.4604736e-09 -6.8722401e-09 -2.2311438e-08 -515.44976 0 Loop time of 1.37846 on 1 procs for 812 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.448564946 -515.449761537 -515.449761537 Force two-norm initial, final = 0.446746 3.37458e-11 Force max component initial, final = 0.366372 1.76256e-11 Final line search alpha, max atom move = 1 1.76256e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2031 | 1.2031 | 1.2031 | 0.0 | 87.28 Neigh | 0.040578 | 0.040578 | 0.040578 | 0.0 | 2.94 Comm | 0.033492 | 0.033492 | 0.033492 | 0.0 | 2.43 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.02 Modify | 0.00094008 | 0.00094008 | 0.00094008 | 0.0 | 0.07 Other | | 0.1001 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27920 ave 27920 max 27920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27920 Ave neighs/atom = 240.69 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 : 1111469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111469 -515.30648 -515.30648 109.1107 -346.38213 45.473512 628.24073 -515.30648 0 1111500 -515.30843 -515.30843 42.630359 21.63118 208.03713 -101.77723 -515.30843 0 1111600 -515.30855 -515.30855 1.5768375 1.3066639 1.6625475 1.7613011 -515.30855 0 1111700 -515.30855 -515.30855 -0.17615903 -0.39457826 -0.038426351 -0.09547249 -515.30855 0 1111800 -515.30855 -515.30855 0.045415433 0.0072776883 0.061976684 0.066991928 -515.30855 0 1111900 -515.30855 -515.30855 0.00032391536 -0.0060241843 0.004391855 0.0026040754 -515.30855 0 1112000 -515.30855 -515.30855 1.3018529e-08 6.7364071e-07 -1.4535224e-07 -4.8923288e-07 -515.30855 0 1112100 -515.30855 -515.30855 -2.9914943e-08 -5.633737e-08 -1.3464499e-08 -1.994296e-08 -515.30855 0 1112118 -515.30855 -515.30855 1.3907598e-08 9.033746e-09 1.8091551e-08 1.4597498e-08 -515.30855 0 Loop time of 1.11307 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 = -515.306479275 -515.308549922 -515.308549922 Force two-norm initial, final = 0.603948 2.06079e-11 Force max component initial, final = 0.496398 1.42959e-11 Final line search alpha, max atom move = 1 1.42959e-11 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98269 | 0.98269 | 0.98269 | 0.0 | 88.29 Neigh | 0.019742 | 0.019742 | 0.019742 | 0.0 | 1.77 Comm | 0.026666 | 0.026666 | 0.026666 | 0.0 | 2.40 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.07 Other | | 0.08306 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27950 ave 27950 max 27950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27950 Ave neighs/atom = 240.948 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 : 1112118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112118 -515.14566 -515.14566 153.29343 -382.51049 75.84551 766.54527 -515.14566 0 1112200 -515.14862 -515.14862 22.290011 22.884421 33.230612 10.755002 -515.14862 0 1112300 -515.14867 -515.14867 4.1607766 0.9644141 3.7528168 7.7650989 -515.14867 0 1112400 -515.14867 -515.14867 0.6208118 -0.45585824 -0.0085267018 2.3268203 -515.14867 0 1112500 -515.14867 -515.14867 -0.67206176 -0.57535872 -1.1457791 -0.29504749 -515.14867 0 1112600 -515.14867 -515.14867 -0.019972376 -0.014918845 0.0011261371 -0.04612442 -515.14867 0 1112621 -515.14867 -515.14867 0.018320835 -0.020852359 0.033289007 0.042525857 -515.14867 0 Loop time of 0.887014 on 1 procs for 503 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.145663668 -515.148669372 -515.148669372 Force two-norm initial, final = 0.720644 4.69194e-05 Force max component initial, final = 0.605768 3.36021e-05 Final line search alpha, max atom move = 1 3.36021e-05 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74823 | 0.74823 | 0.74823 | 0.0 | 84.35 Neigh | 0.052694 | 0.052694 | 0.052694 | 0.0 | 5.94 Comm | 0.022603 | 0.022603 | 0.022603 | 0.0 | 2.55 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.07 Other | | 0.06278 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27930 ave 27930 max 27930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27930 Ave neighs/atom = 240.776 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 : 1112621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112621 -515.23539 -515.23539 -177.9195 -65.535127 100.39301 -568.61639 -515.23539 0 1112700 -515.23658 -515.23658 12.70503 10.813627 -22.135928 49.437392 -515.23658 0 1112800 -515.23659 -515.23659 0.9065795 1.8955714 -1.0344896 1.8586568 -515.23659 0 1112900 -515.23659 -515.23659 -0.75869786 0.39799876 -0.87330317 -1.8007892 -515.23659 0 1113000 -515.23659 -515.23659 -0.27532268 -0.2126986 -0.26160409 -0.35166536 -515.23659 0 1113100 -515.23659 -515.23659 -0.01433836 -0.025183002 -0.022563126 0.0047310474 -515.23659 0 1113125 -515.23659 -515.23659 0.0076807535 -0.004553355 -0.029225379 0.056820994 -515.23659 0 Loop time of 0.875517 on 1 procs for 504 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.235391512 -515.23659422 -515.23659422 Force two-norm initial, final = 0.479856 5.08023e-05 Force max component initial, final = 0.44945 4.49153e-05 Final line search alpha, max atom move = 1 4.49153e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75455 | 0.75455 | 0.75455 | 0.0 | 86.18 Neigh | 0.035333 | 0.035333 | 0.035333 | 0.0 | 4.04 Comm | 0.021783 | 0.021783 | 0.021783 | 0.0 | 2.49 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.07 Other | | 0.06317 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27930 ave 27930 max 27930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27930 Ave neighs/atom = 240.776 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 : 1113125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113125 -515.07698 -515.07698 173.5716 -390.18303 117.69771 793.20012 -515.07698 0 1113200 -515.07999 -515.07999 -90.950173 -136.95576 -16.513899 -119.38086 -515.07999 0 1113300 -515.08007 -515.08007 4.1387786 8.5705774 1.838953 2.0068054 -515.08007 0 1113400 -515.08008 -515.08008 3.2276024 3.3338014 4.9768729 1.3721328 -515.08008 0 1113500 -515.08008 -515.08008 -0.24561922 -0.31690156 -0.6190182 0.1990621 -515.08008 0 1113595 -515.08008 -515.08008 0.00065219776 -0.0010017743 -0.003104112 0.0060624795 -515.08008 0 Loop time of 0.820396 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 = -515.076984748 -515.080077342 -515.080077342 Force two-norm initial, final = 0.743873 9.6492e-06 Force max component initial, final = 0.626855 4.79055e-06 Final line search alpha, max atom move = 1 4.79055e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70314 | 0.70314 | 0.70314 | 0.0 | 85.71 Neigh | 0.037544 | 0.037544 | 0.037544 | 0.0 | 4.58 Comm | 0.020585 | 0.020585 | 0.020585 | 0.0 | 2.51 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.07 Other | | 0.05845 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27926 ave 27926 max 27926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27926 Ave neighs/atom = 240.741 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 : 1113595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113595 -514.922 -514.922 225.65206 -316.98023 125.31602 868.62037 -514.922 0 1113600 -514.92424 -514.92424 -214.10046 -177.00409 -188.73783 -276.55948 -514.92424 0 1113700 -514.92564 -514.92564 1.0177447 -16.26454 4.3203525 14.997421 -514.92564 0 1113800 -514.92565 -514.92565 0.79667906 -0.47662189 0.55787003 2.308789 -514.92565 0 1113900 -514.92565 -514.92565 0.013063739 0.0070788301 0.042538986 -0.0104266 -514.92565 0 1114000 -514.92565 -514.92565 0.0048424948 0.0085794356 0.010251428 -0.0043033787 -514.92565 0 1114076 -514.92565 -514.92565 4.5751488e-06 4.0942563e-06 4.6344056e-06 4.9967845e-06 -514.92565 0 Loop time of 0.837522 on 1 procs for 481 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.922004227 -514.925646311 -514.925646311 Force two-norm initial, final = 0.778198 6.50946e-09 Force max component initial, final = 0.686622 3.9495e-09 Final line search alpha, max atom move = 1 3.9495e-09 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71019 | 0.71019 | 0.71019 | 0.0 | 84.80 Neigh | 0.046704 | 0.046704 | 0.046704 | 0.0 | 5.58 Comm | 0.021231 | 0.021231 | 0.021231 | 0.0 | 2.53 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.06 Other | | 0.05874 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27932 ave 27932 max 27932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27932 Ave neighs/atom = 240.793 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 : 1114076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114076 -514.78017 -514.78017 265.03972 -214.33266 119.94683 889.505 -514.78017 0 1114100 -514.78342 -514.78342 0.52313775 -7.4721226 -11.341947 20.383483 -514.78342 0 1114200 -514.78396 -514.78396 -0.35571624 -2.5606677 -0.89441189 2.3879309 -514.78396 0 1114300 -514.78396 -514.78396 0.2469669 0.26394482 0.17517739 0.30177847 -514.78396 0 1114400 -514.78396 -514.78396 1.4054528 2.4964394 1.6639329 0.055986264 -514.78396 0 1114500 -514.78396 -514.78396 0.024143636 0.089118341 -0.01010847 -0.0065789629 -514.78396 0 1114554 -514.78396 -514.78396 0.18494674 0.17986774 0.17343666 0.20153583 -514.78396 0 Loop time of 0.851052 on 1 procs for 478 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 = -514.780166292 -514.783959824 -514.783959824 Force two-norm initial, final = 0.768836 0.000258162 Force max component initial, final = 0.70335 0.000159351 Final line search alpha, max atom move = 1 0.000159351 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72205 | 0.72205 | 0.72205 | 0.0 | 84.84 Neigh | 0.04585 | 0.04585 | 0.04585 | 0.0 | 5.39 Comm | 0.021745 | 0.021745 | 0.021745 | 0.0 | 2.56 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.01 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.06 Other | | 0.06074 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27917 ave 27917 max 27917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27917 Ave neighs/atom = 240.664 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 : 1114554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114554 -514.65981 -514.65981 281.90156 -106.53896 104.75828 847.48536 -514.65981 0 1114600 -514.6631 -514.6631 46.342837 17.112913 56.390031 65.525568 -514.6631 0 1114700 -514.66324 -514.66324 -8.4016198 -0.31797276 -15.196388 -9.6904985 -514.66324 0 1114800 -514.66325 -514.66325 0.045734739 -1.4783464 0.85492915 0.76062145 -514.66325 0 1114900 -514.66325 -514.66325 0.58605254 -0.89609054 1.965916 0.68833213 -514.66325 0 1114962 -514.66325 -514.66325 0.0029904853 0.047748801 -0.065280277 0.026502931 -514.66325 0 Loop time of 0.735736 on 1 procs for 408 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.659805157 -514.663249216 -514.663249216 Force two-norm initial, final = 0.715533 8.34143e-05 Force max component initial, final = 0.670374 5.16576e-05 Final line search alpha, max atom move = 1 5.16576e-05 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60897 | 0.60897 | 0.60897 | 0.0 | 82.77 Neigh | 0.057203 | 0.057203 | 0.057203 | 0.0 | 7.77 Comm | 0.019134 | 0.019134 | 0.019134 | 0.0 | 2.60 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.07 Other | | 0.04984 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27899 ave 27899 max 27899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27899 Ave neighs/atom = 240.509 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 : 1114962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114962 -514.56615 -514.56615 267.53106 -22.544581 82.565938 742.57182 -514.56615 0 1115000 -514.56858 -514.56858 -29.434146 12.288073 1.2262183 -101.81673 -514.56858 0 1115100 -514.56878 -514.56878 -1.1083126 -11.510968 -7.2684745 15.454505 -514.56878 0 1115200 -514.56878 -514.56878 1.3994044 2.5136429 0.060685203 1.6238849 -514.56878 0 1115300 -514.56878 -514.56878 0.57117494 0.11547422 0.32873906 1.2693115 -514.56878 0 1115400 -514.56878 -514.56878 -0.073437004 -0.11059017 -0.026481679 -0.083239162 -514.56878 0 1115500 -514.56878 -514.56878 -0.00013320834 -0.00014277519 -9.6219986e-05 -0.00016062984 -514.56878 0 1115600 -514.56878 -514.56878 -2.735188e-05 2.2917785e-05 -0.00010748484 2.5114188e-06 -514.56878 0 1115700 -514.56878 -514.56878 -1.9889376e-08 7.1437109e-09 4.4014034e-08 -1.1082587e-07 -514.56878 0 1115729 -514.56878 -514.56878 -1.6725089e-07 -4.1238552e-07 2.2763407e-07 -3.1700121e-07 -514.56878 0 Loop time of 1.347 on 1 procs for 767 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.566145535 -514.568781084 -514.568781084 Force two-norm initial, final = 0.619477 4.51453e-10 Force max component initial, final = 0.587622 3.26455e-10 Final line search alpha, max atom move = 1 3.26455e-10 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1716 | 1.1716 | 1.1716 | 0.0 | 86.98 Neigh | 0.043467 | 0.043467 | 0.043467 | 0.0 | 3.23 Comm | 0.032855 | 0.032855 | 0.032855 | 0.0 | 2.44 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.02 Modify | 0.00093484 | 0.00093484 | 0.00093484 | 0.0 | 0.07 Other | | 0.09785 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27899 ave 27899 max 27899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27899 Ave neighs/atom = 240.509 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 : 1115729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115729 -514.50159 -514.50159 218.21807 17.051918 56.433007 581.16928 -514.50159 0 1115800 -514.50311 -514.50311 37.089223 -59.834739 41.251027 129.85138 -514.50311 0 1115900 -514.50317 -514.50317 1.6765882 4.2724361 -0.28627941 1.0436079 -514.50317 0 1116000 -514.50317 -514.50317 -3.020277 -2.5517721 -0.58012122 -5.9289376 -514.50317 0 1116100 -514.50317 -514.50317 -0.42063126 -0.21278751 -0.53828103 -0.51082523 -514.50317 0 1116195 -514.50317 -514.50317 -0.05347828 -0.068921935 -0.020018553 -0.071494352 -514.50317 0 Loop time of 0.827079 on 1 procs for 466 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.501594114 -514.5031673 -514.5031673 Force two-norm initial, final = 0.481799 8.19386e-05 Force max component initial, final = 0.460076 5.65987e-05 Final line search alpha, max atom move = 1 5.65987e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69583 | 0.69583 | 0.69583 | 0.0 | 84.13 Neigh | 0.052371 | 0.052371 | 0.052371 | 0.0 | 6.33 Comm | 0.021017 | 0.021017 | 0.021017 | 0.0 | 2.54 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.07 Other | | 0.05719 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27871 ave 27871 max 27871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27871 Ave neighs/atom = 240.267 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 : 1116195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116195 -514.4666 -514.4666 145.02557 24.585496 30.515168 379.97605 -514.4666 0 1116200 -514.46689 -514.46689 -164.44052 -146.58545 -148.61097 -198.12515 -514.46689 0 1116300 -514.46721 -514.46721 -16.422447 -16.284263 -8.3800224 -24.603055 -514.46721 0 1116400 -514.46722 -514.46722 0.21749781 0.29124862 0.50826325 -0.14701843 -514.46722 0 1116500 -514.46722 -514.46722 0.21513418 -0.58933558 0.72128771 0.51345043 -514.46722 0 1116600 -514.46722 -514.46722 0.00052362934 0.0013489024 0.0001763872 4.559848e-05 -514.46722 0 1116700 -514.46722 -514.46722 5.4070301e-05 5.7913139e-05 6.0785272e-05 4.3512491e-05 -514.46722 0 1116758 -514.46722 -514.46722 9.8444909e-09 4.2864499e-08 3.820647e-08 -5.1537496e-08 -514.46722 0 Loop time of 0.977682 on 1 procs for 563 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.466603499 -514.467218298 -514.467218298 Force two-norm initial, final = 0.312636 7.58316e-11 Force max component initial, final = 0.3009 4.08125e-11 Final line search alpha, max atom move = 1 4.08125e-11 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84743 | 0.84743 | 0.84743 | 0.0 | 86.68 Neigh | 0.035682 | 0.035682 | 0.035682 | 0.0 | 3.65 Comm | 0.023867 | 0.023867 | 0.023867 | 0.0 | 2.44 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.07 Other | | 0.0699 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27885 ave 27885 max 27885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27885 Ave neighs/atom = 240.388 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 : 1116758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116758 -514.46081 -514.46081 62.208336 19.973957 7.749054 158.902 -514.46081 0 1116800 -514.46088 -514.46088 1.8117848 1.6514784 4.3284579 -0.54458174 -514.46088 0 1116900 -514.4609 -514.4609 0.0060560601 0.22796471 0.052711632 -0.26250816 -514.4609 0 1117000 -514.4609 -514.4609 0.77239598 -0.21233192 1.5492682 0.98025167 -514.4609 0 1117100 -514.4609 -514.4609 -0.67820761 -0.48572594 -1.0941738 -0.45472306 -514.4609 0 1117200 -514.4609 -514.4609 -0.00057459615 -0.012612131 -0.0035198426 0.014408185 -514.4609 0 1117300 -514.4609 -514.4609 0.00021336545 0.00015599816 0.00013674059 0.0003473576 -514.4609 0 1117400 -514.4609 -514.4609 1.3503452e-05 1.9442218e-05 1.514441e-05 5.9237274e-06 -514.4609 0 1117500 -514.4609 -514.4609 1.8442547e-06 1.8876759e-06 1.8547217e-06 1.7903667e-06 -514.4609 0 1117515 -514.4609 -514.4609 -4.3002488e-06 -6.5930019e-06 -4.75792e-06 -1.5498247e-06 -514.4609 0 Loop time of 1.26706 on 1 procs for 757 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.460813338 -514.460895612 -514.460895612 Force two-norm initial, final = 0.129382 6.59429e-09 Force max component initial, final = 0.125859 5.22237e-09 Final line search alpha, max atom move = 1 5.22237e-09 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1261 | 1.1261 | 1.1261 | 0.0 | 88.88 Neigh | 0.017863 | 0.017863 | 0.017863 | 0.0 | 1.41 Comm | 0.029812 | 0.029812 | 0.029812 | 0.0 | 2.35 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 0.07 Other | | 0.09221 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27891 ave 27891 max 27891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27891 Ave neighs/atom = 240.44 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 : 1117515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117515 -514.48369 -514.48369 -25.767765 6.5956248 -14.044991 -69.853929 -514.48369 0 1117600 -514.48381 -514.48381 4.7493272 7.6423061 3.1414403 3.4642352 -514.48381 0 1117700 -514.48382 -514.48382 0.028557007 -0.17261544 -0.41210833 0.67039479 -514.48382 0 1117800 -514.48382 -514.48382 -0.0039525382 -0.017295856 -0.0010129513 0.0064511924 -514.48382 0 1117880 -514.48382 -514.48382 0.00078459871 0.0010794925 0.00095809413 0.00031620949 -514.48382 0 Loop time of 0.631493 on 1 procs for 365 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.48368622 -514.483815109 -514.483815109 Force two-norm initial, final = 0.0746346 1.2239e-06 Force max component initial, final = 0.0553324 8.55037e-07 Final line search alpha, max atom move = 1 8.55037e-07 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55468 | 0.55468 | 0.55468 | 0.0 | 87.84 Neigh | 0.015507 | 0.015507 | 0.015507 | 0.0 | 2.46 Comm | 0.015233 | 0.015233 | 0.015233 | 0.0 | 2.41 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.07 Other | | 0.04559 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27893 ave 27893 max 27893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27893 Ave neighs/atom = 240.457 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 : 1117880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117880 -514.53471 -514.53471 -116.23099 -12.174994 -37.623786 -298.89418 -514.53471 0 1117900 -514.53531 -514.53531 -22.264031 -133.93031 44.130122 23.008089 -514.53531 0 1118000 -514.53544 -514.53544 19.758397 39.534219 6.179192 13.561779 -514.53544 0 1118100 -514.53546 -514.53546 -1.0712206 -5.5372788 2.5987468 -0.27512993 -514.53546 0 1118200 -514.53546 -514.53546 -0.69123397 1.8530981 1.1546387 -5.0814386 -514.53546 0 1118300 -514.53546 -514.53546 -0.69915491 -0.25954089 -0.46213702 -1.3757868 -514.53546 0 1118400 -514.53546 -514.53546 0.094165516 -0.015575414 0.24047971 0.057592255 -514.53546 0 1118500 -514.53546 -514.53546 0.007300583 -0.061025581 0.040910344 0.042016985 -514.53546 0 1118600 -514.53546 -514.53546 -0.00030628874 -0.002809553 0.003265074 -0.0013743872 -514.53546 0 1118700 -514.53546 -514.53546 -3.5848756e-06 -1.9018986e-05 -2.2550309e-05 3.0814669e-05 -514.53546 0 1118800 -514.53546 -514.53546 2.2151454e-08 -1.486587e-08 7.2269485e-08 9.0507457e-09 -514.53546 0 1118864 -514.53546 -514.53546 -3.6708843e-09 -2.4372118e-08 2.854127e-08 -1.5181805e-08 -514.53546 0 Loop time of 1.7426 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 = -514.534709945 -514.53545697 -514.53545697 Force two-norm initial, final = 0.261049 3.5004e-11 Force max component initial, final = 0.236744 2.26021e-11 Final line search alpha, max atom move = 1 2.26021e-11 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4862 | 1.4862 | 1.4862 | 0.0 | 85.28 Neigh | 0.088982 | 0.088982 | 0.088982 | 0.0 | 5.11 Comm | 0.043647 | 0.043647 | 0.043647 | 0.0 | 2.50 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.0011399 | 0.0011399 | 0.0011399 | 0.0 | 0.07 Other | | 0.1224 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27891 ave 27891 max 27891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27891 Ave neighs/atom = 240.44 Neighbor list builds = 126 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 : 1118864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118864 -514.61344 -514.61344 -198.24287 -16.354098 -62.681848 -515.69265 -514.61344 0 1118900 -514.61506 -514.61506 120.23032 -84.430269 302.53292 142.5883 -514.61506 0 1119000 -514.6152 -514.6152 -4.8068803 -7.2647119 3.2200526 -10.375981 -514.6152 0 1119100 -514.6152 -514.6152 -3.8163457 0.098239011 -4.7302872 -6.8169891 -514.6152 0 1119200 -514.6152 -514.6152 0.93059659 3.586573 -2.3053376 1.5105544 -514.6152 0 1119293 -514.61521 -514.61521 0.029417144 0.026211026 0.059593541 0.0024468647 -514.61521 0 Loop time of 0.797085 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 = -514.613438791 -514.615205093 -514.615205093 Force two-norm initial, final = 0.441005 5.95664e-05 Force max component initial, final = 0.408382 4.71782e-05 Final line search alpha, max atom move = 1 4.71782e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67109 | 0.67109 | 0.67109 | 0.0 | 84.19 Neigh | 0.048728 | 0.048728 | 0.048728 | 0.0 | 6.11 Comm | 0.020392 | 0.020392 | 0.020392 | 0.0 | 2.56 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.07 Other | | 0.05625 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27914 ave 27914 max 27914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27914 Ave neighs/atom = 240.638 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 : 1119293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119293 -514.71882 -514.71882 -254.87936 20.271703 -85.777697 -699.1321 -514.71882 0 1119300 -514.72048 -514.72048 -83.866861 -85.18458 -131.01454 -35.401459 -514.72048 0 1119400 -514.72165 -514.72165 -1.1946145 -4.2148942 3.1050121 -2.4739615 -514.72165 0 1119500 -514.72168 -514.72168 -3.0113635 -1.8668943 -4.1103948 -3.0568014 -514.72168 0 1119600 -514.72168 -514.72168 -0.068655193 -0.86062505 0.70262355 -0.047964076 -514.72168 0 1119700 -514.72168 -514.72168 0.73158394 0.51720499 1.3569924 0.3205544 -514.72168 0 1119719 -514.72168 -514.72168 -0.033260396 -0.021337972 -0.03595812 -0.042485096 -514.72168 0 Loop time of 0.788753 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 = -514.718823748 -514.721680354 -514.721680354 Force two-norm initial, final = 0.593242 6.38811e-05 Force max component initial, final = 0.553482 3.36338e-05 Final line search alpha, max atom move = 1 3.36338e-05 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65875 | 0.65875 | 0.65875 | 0.0 | 83.52 Neigh | 0.054997 | 0.054997 | 0.054997 | 0.0 | 6.97 Comm | 0.020215 | 0.020215 | 0.020215 | 0.0 | 2.56 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.07 Other | | 0.05414 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 Neighbor list builds = 75 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1119719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119719 -514.84799 -514.84799 -281.85694 92.376315 -104.4125 -833.53463 -514.84799 0 1119800 -514.85152 -514.85152 46.556728 32.951278 53.630587 53.088319 -514.85152 0 1119900 -514.85167 -514.85167 -2.2801434 -2.3977467 -3.9301101 -0.51257331 -514.85167 0 1120000 -514.85167 -514.85167 1.3306302 0.97099318 1.5958259 1.4250714 -514.85167 0 1120100 -514.85167 -514.85167 -0.28480194 -0.82676861 -0.67972888 0.65209167 -514.85167 0 1120200 -514.85167 -514.85167 0.0056086189 0.11473105 0.05696891 -0.15487411 -514.85167 0 1120300 -514.85167 -514.85167 -0.0027965546 -0.0038350828 -0.0033408428 -0.0012137381 -514.85167 0 1120400 -514.85167 -514.85167 0.000737278 0.0010908547 -8.9900899e-05 0.0012108802 -514.85167 0 1120500 -514.85167 -514.85167 -7.4620169e-07 -6.9315606e-07 -7.6911948e-07 -7.7632954e-07 -514.85167 0 1120596 -514.85167 -514.85167 5.9894824e-09 1.382427e-08 6.9458131e-10 3.4495962e-09 -514.85167 0 Loop time of 1.59855 on 1 procs for 877 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.847987711 -514.851667201 -514.851667201 Force two-norm initial, final = 0.708089 1.14688e-11 Force max component initial, final = 0.659641 1.09355e-11 Final line search alpha, max atom move = 1 1.09355e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3658 | 1.3658 | 1.3658 | 0.0 | 85.44 Neigh | 0.077488 | 0.077488 | 0.077488 | 0.0 | 4.85 Comm | 0.040196 | 0.040196 | 0.040196 | 0.0 | 2.51 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.0010452 | 0.0010452 | 0.0010452 | 0.0 | 0.07 Other | | 0.1138 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27943 ave 27943 max 27943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27943 Ave neighs/atom = 240.888 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 : 1120596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120596 -514.99518 -514.99518 -280.52444 182.07579 -116.40164 -907.24747 -514.99518 0 1120600 -514.99737 -514.99737 -541.35055 -647.02983 59.228855 -1036.2507 -514.99737 0 1120700 -514.9992 -514.9992 -9.3942626 -32.259656 9.0676273 -4.990759 -514.9992 0 1120800 -514.9992 -514.9992 -0.20100319 -2.9104766 -3.9194448 6.2269118 -514.9992 0 1120900 -514.9992 -514.9992 -0.58792586 -0.19584507 -1.7684507 0.20051822 -514.9992 0 1121000 -514.9992 -514.9992 -1.2941416 -1.4204417 -1.7826712 -0.67931187 -514.9992 0 1121100 -514.9992 -514.9992 0.0011789636 -3.921307e-05 -0.00066688918 0.0042429931 -514.9992 0 1121200 -514.9992 -514.9992 3.3001037e-05 7.9355296e-05 -1.1665973e-05 3.1313787e-05 -514.9992 0 1121300 -514.9992 -514.9992 -6.3136521e-08 2.3839491e-06 8.8480444e-07 -3.4581631e-06 -514.9992 0 1121400 -514.9992 -514.9992 -3.3212786e-09 -1.5085543e-09 -3.0004454e-09 -5.4548361e-09 -514.9992 0 1121419 -514.9992 -514.9992 4.8316136e-09 -4.0947714e-09 5.0768601e-09 1.3512752e-08 -514.9992 0 Loop time of 1.46542 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 = -514.995183965 -514.999199994 -514.999199994 Force two-norm initial, final = 0.77847 1.40114e-11 Force max component initial, final = 0.717697 1.06902e-11 Final line search alpha, max atom move = 1 1.06902e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2779 | 1.2779 | 1.2779 | 0.0 | 87.20 Neigh | 0.045864 | 0.045864 | 0.045864 | 0.0 | 3.13 Comm | 0.035356 | 0.035356 | 0.035356 | 0.0 | 2.41 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.02 Modify | 0.00092673 | 0.00092673 | 0.00092673 | 0.0 | 0.06 Other | | 0.1052 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27955 ave 27955 max 27955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27955 Ave neighs/atom = 240.991 Neighbor list builds = 63 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1121419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121419 -515.15166 -515.15166 -255.91806 269.88974 -119.29206 -918.35186 -515.15166 0 1121500 -515.1554 -515.1554 19.73801 30.164074 -6.2403089 35.290264 -515.1554 0 1121600 -515.15548 -515.15548 0.056067883 -4.4048921 2.2927073 2.2803885 -515.15548 0 1121700 -515.15548 -515.15548 -4.6416908 -2.7252532 -2.1715595 -9.0282598 -515.15548 0 1121800 -515.15548 -515.15548 -0.55090151 -0.39492078 -0.67815426 -0.57962949 -515.15548 0 1121900 -515.15548 -515.15548 0.0050761551 0.010748572 0.016718972 -0.012239079 -515.15548 0 1121933 -515.15548 -515.15548 -0.012664502 -0.014681414 -0.015733493 -0.0075785979 -515.15548 0 Loop time of 1.04876 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 = -515.151655958 -515.155480774 -515.155480774 Force two-norm initial, final = 0.802079 1.84384e-05 Force max component initial, final = 0.726216 1.24386e-05 Final line search alpha, max atom move = 1 1.24386e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82935 | 0.82935 | 0.82935 | 0.0 | 79.08 Neigh | 0.11906 | 0.11906 | 0.11906 | 0.0 | 11.35 Comm | 0.029064 | 0.029064 | 0.029064 | 0.0 | 2.77 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.06 Other | | 0.07052 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27939 ave 27939 max 27939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27939 Ave neighs/atom = 240.853 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 : 1121933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121933 -515.3064 -515.3064 -217.50022 332.82012 -111.70648 -873.61431 -515.3064 0 1122000 -515.30954 -515.30954 -33.947382 -57.18474 -27.254329 -17.403078 -515.30954 0 1122100 -515.30962 -515.30962 1.160095 10.581639 -0.7596747 -6.3416794 -515.30962 0 1122200 -515.30963 -515.30963 -0.076027557 -0.46305367 -0.052108171 0.28707917 -515.30963 0 1122300 -515.30963 -515.30963 -0.0014059166 0.0023116495 -0.013864246 0.0073348464 -515.30963 0 1122384 -515.30963 -515.30963 0.0085557461 0.0091842216 0.0086776243 0.0078053925 -515.30963 0 Loop time of 0.838748 on 1 procs for 451 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.306402897 -515.309626041 -515.309626041 Force two-norm initial, final = 0.77954 1.17559e-05 Force max component initial, final = 0.690621 7.25711e-06 Final line search alpha, max atom move = 1 7.25711e-06 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70212 | 0.70212 | 0.70212 | 0.0 | 83.71 Neigh | 0.056067 | 0.056067 | 0.056067 | 0.0 | 6.68 Comm | 0.021758 | 0.021758 | 0.021758 | 0.0 | 2.59 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.07 Other | | 0.05815 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27941 ave 27941 max 27941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27941 Ave neighs/atom = 240.871 Neighbor list builds = 79 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 : 1122384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122384 -515.44746 -515.44746 -173.73437 350.81265 -94.268095 -777.74767 -515.44746 0 1122400 -515.44944 -515.44944 -18.815645 10.095092 -56.711309 -9.8307164 -515.44944 0 1122500 -515.44984 -515.44984 0.68815197 -1.6315136 2.9344685 0.76150104 -515.44984 0 1122600 -515.44984 -515.44984 0.037292973 0.021501924 -0.0045548313 0.094931826 -515.44984 0 1122700 -515.44984 -515.44984 -0.19539952 -0.28104706 0.2087245 -0.51387601 -515.44984 0 1122800 -515.44984 -515.44984 -0.00011451293 -0.00032719073 0.00028092 -0.00029726807 -515.44984 0 1122900 -515.44984 -515.44984 -2.7339269e-06 -5.979463e-06 -8.8827226e-07 -1.3340453e-06 -515.44984 0 1122971 -515.44984 -515.44984 -1.1449417e-08 -6.0899451e-09 -1.6289029e-08 -1.1969276e-08 -515.44984 0 Loop time of 1.01015 on 1 procs for 587 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.447462493 -515.449839938 -515.449839938 Force two-norm initial, final = 0.707643 2.68765e-11 Force max component initial, final = 0.61468 1.28723e-11 Final line search alpha, max atom move = 1 1.28723e-11 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87728 | 0.87728 | 0.87728 | 0.0 | 86.85 Neigh | 0.036082 | 0.036082 | 0.036082 | 0.0 | 3.57 Comm | 0.024631 | 0.024631 | 0.024631 | 0.0 | 2.44 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.06 Other | | 0.07137 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27929 ave 27929 max 27929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27929 Ave neighs/atom = 240.767 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 : 1122971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122971 -515.56337 -515.56337 -134.03115 308.76535 -71.988932 -638.86987 -515.56337 0 1123000 -515.56472 -515.56472 -14.820456 33.166045 -17.523875 -60.103538 -515.56472 0 1123100 -515.56485 -515.56485 -1.9098939 -6.9753795 -4.4789751 5.724673 -515.56485 0 1123200 -515.56485 -515.56485 3.1946401 3.5069092 1.369987 4.707024 -515.56485 0 1123300 -515.56485 -515.56485 1.1641039 1.1865461 0.42602394 1.8797418 -515.56485 0 1123400 -515.56485 -515.56485 0.031499286 0.0082585986 -0.064157093 0.15039635 -515.56485 0 1123500 -515.56485 -515.56485 0.036201212 0.052133894 0.13944188 -0.082972135 -515.56485 0 1123600 -515.56485 -515.56485 0.058307136 0.075755798 0.037718085 0.061447525 -515.56485 0 1123700 -515.56485 -515.56485 0.018399351 0.023256011 0.015815504 0.016126537 -515.56485 0 1123800 -515.56485 -515.56485 -0.00040715087 0.00015670726 -0.00067768238 -0.00070047749 -515.56485 0 1123900 -515.56485 -515.56485 -1.108011e-06 -1.2956644e-06 -1.1042719e-06 -9.2409678e-07 -515.56485 0 1124000 -515.56485 -515.56485 3.4843042e-08 3.9279181e-08 2.760233e-08 3.7647615e-08 -515.56485 0 1124030 -515.56485 -515.56485 1.0731608e-08 1.8498074e-08 1.0299265e-08 3.3974863e-09 -515.56485 0 Loop time of 1.83255 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 = -515.563365886 -515.564849972 -515.564849972 Force two-norm initial, final = 0.585695 1.80038e-11 Force max component initial, final = 0.504824 1.4612e-11 Final line search alpha, max atom move = 1 1.4612e-11 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6135 | 1.6135 | 1.6135 | 0.0 | 88.04 Neigh | 0.040896 | 0.040896 | 0.040896 | 0.0 | 2.23 Comm | 0.043496 | 0.043496 | 0.043496 | 0.0 | 2.37 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.02 Modify | 0.0012743 | 0.0012743 | 0.0012743 | 0.0 | 0.07 Other | | 0.1331 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27920 ave 27920 max 27920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27920 Ave neighs/atom = 240.69 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 : 1124030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124030 -515.64456 -515.64456 -99.850815 211.04103 -44.777066 -465.81641 -515.64456 0 1124100 -515.64525 -515.64525 13.807775 23.686492 17.650333 0.086500083 -515.64525 0 1124200 -515.64527 -515.64527 -0.41713917 -1.5929385 -2.7208301 3.0623511 -515.64527 0 1124300 -515.64527 -515.64527 0.09596381 0.19926174 -0.28372624 0.37235593 -515.64527 0 1124400 -515.64527 -515.64527 0.0006949566 0.0041367966 0.031905759 -0.033957686 -515.64527 0 1124500 -515.64527 -515.64527 2.3995566e-05 4.1839225e-05 4.5734779e-05 -1.5587306e-05 -515.64527 0 1124508 -515.64527 -515.64527 2.1508267e-06 1.5546034e-05 1.23528e-05 -2.1446354e-05 -515.64527 0 Loop time of 0.843733 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 = -515.644555975 -515.645269784 -515.645269784 Force two-norm initial, final = 0.420067 2.34857e-08 Force max component initial, final = 0.36803 1.69459e-08 Final line search alpha, max atom move = 1 1.69459e-08 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73514 | 0.73514 | 0.73514 | 0.0 | 87.13 Neigh | 0.026565 | 0.026565 | 0.026565 | 0.0 | 3.15 Comm | 0.020518 | 0.020518 | 0.020518 | 0.0 | 2.43 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.07 Other | | 0.06082 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27929 ave 27929 max 27929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27929 Ave neighs/atom = 240.767 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1124508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124508 -515.68445 -515.68445 -69.384647 73.204937 -12.335337 -269.02354 -515.68445 0 1124600 -515.68464 -515.68464 3.0928003 0.28603027 4.9261819 4.0661887 -515.68464 0 1124700 -515.68465 -515.68465 0.87352851 -0.32783338 1.9956535 0.9527654 -515.68465 0 1124800 -515.68465 -515.68465 1.4320509 -0.22563813 1.9249936 2.5967973 -515.68465 0 1124900 -515.68465 -515.68465 -1.2756536 -1.2213698 -1.708153 -0.89743813 -515.68465 0 1125000 -515.68465 -515.68465 0.0025425389 0.0067255151 0.0011953999 -0.00029329828 -515.68465 0 1125100 -515.68465 -515.68465 7.3783271e-06 1.5934387e-05 -4.7359874e-06 1.0936582e-05 -515.68465 0 1125200 -515.68465 -515.68465 6.3561461e-06 8.9462655e-06 7.2673061e-06 2.8548666e-06 -515.68465 0 1125300 -515.68465 -515.68465 -2.8359329e-08 1.700981e-08 -1.0236353e-07 2.7573142e-10 -515.68465 0 1125322 -515.68465 -515.68465 3.1265337e-10 3.338315e-09 3.9590792e-09 -6.3594341e-09 -515.68465 0 Loop time of 1.38631 on 1 procs for 814 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.684447632 -515.684647092 -515.684647092 Force two-norm initial, final = 0.227184 1.51711e-11 Force max component initial, final = 0.212529 5.02422e-12 Final line search alpha, max atom move = 1 5.02422e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.225 | 1.225 | 1.225 | 0.0 | 88.36 Neigh | 0.027617 | 0.027617 | 0.027617 | 0.0 | 1.99 Comm | 0.032861 | 0.032861 | 0.032861 | 0.0 | 2.37 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.00093198 | 0.00093198 | 0.00093198 | 0.0 | 0.07 Other | | 0.09969 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27932 ave 27932 max 27932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27932 Ave neighs/atom = 240.793 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1125322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125322 -515.68016 -515.68016 -40.842685 -83.840534 23.557282 -62.244802 -515.68016 0 1125400 -515.68018 -515.68018 3.9383932 0.93828616 5.2208938 5.6559997 -515.68018 0 1125500 -515.68018 -515.68018 0.40940475 1.3233333 -0.2583994 0.16328031 -515.68018 0 1125600 -515.68018 -515.68018 0.10065249 -0.03303035 -0.027493062 0.36248088 -515.68018 0 1125700 -515.68018 -515.68018 0.019901514 0.018592633 0.013552364 0.027559544 -515.68018 0 1125800 -515.68018 -515.68018 -4.0147002e-05 -2.9124429e-05 -2.0259763e-05 -7.1056816e-05 -515.68018 0 1125900 -515.68018 -515.68018 3.143302e-09 9.3564826e-09 3.4183731e-09 -3.3449498e-09 -515.68018 0 1125969 -515.68018 -515.68018 -1.2226031e-08 -4.4559789e-08 -1.0886817e-08 1.8768512e-08 -515.68018 0 Loop time of 1.08916 on 1 procs for 647 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.680160983 -515.680179817 -515.680179817 Force two-norm initial, final = 0.086611 4.04868e-11 Force max component initial, final = 0.0662306 3.52006e-11 Final line search alpha, max atom move = 1 3.52006e-11 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97461 | 0.97461 | 0.97461 | 0.0 | 89.48 Neigh | 0.0092375 | 0.0092375 | 0.0092375 | 0.0 | 0.85 Comm | 0.025332 | 0.025332 | 0.025332 | 0.0 | 2.33 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.07 Other | | 0.07909 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27932 ave 27932 max 27932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27932 Ave neighs/atom = 240.793 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1125969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125969 -515.63281 -515.63281 -12.228063 -236.49055 60.134399 139.67197 -515.63281 0 1126000 -515.63298 -515.63298 -3.0190488 -9.3173145 4.0283872 -3.7682189 -515.63298 0 1126100 -515.63299 -515.63299 -1.0929531 -2.3416301 -0.35335778 -0.58387138 -515.63299 0 1126200 -515.63299 -515.63299 -1.5448111 -1.5870194 -1.4856073 -1.5618067 -515.63299 0 1126300 -515.63299 -515.63299 -1.2342128 -1.9858929 -2.4042109 0.6874653 -515.63299 0 1126400 -515.63299 -515.63299 0.11801096 0.14457947 0.097940793 0.1115126 -515.63299 0 1126481 -515.63299 -515.63299 0.00016561745 -0.0024078773 0.00045057919 0.0024541505 -515.63299 0 Loop time of 0.879284 on 1 procs for 512 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.632811027 -515.63298831 -515.63298831 Force two-norm initial, final = 0.231398 2.77123e-06 Force max component initial, final = 0.186814 1.93852e-06 Final line search alpha, max atom move = 1 1.93852e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.783 | 0.783 | 0.783 | 0.0 | 89.05 Neigh | 0.011004 | 0.011004 | 0.011004 | 0.0 | 1.25 Comm | 0.020404 | 0.020404 | 0.020404 | 0.0 | 2.32 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.07 Other | | 0.06413 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27925 ave 27925 max 27925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27925 Ave neighs/atom = 240.733 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 : 1126481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126481 -515.54732 -515.54732 19.994334 -360.57398 95.324165 325.23282 -515.54732 0 1126500 -515.54787 -515.54787 -26.940807 8.9201189 -8.6782773 -81.064261 -515.54787 0 1126600 -515.54793 -515.54793 1.6209243 -0.39451306 3.8446735 1.4126125 -515.54793 0 1126700 -515.54793 -515.54793 1.1101829 1.4177661 3.0907308 -1.1779481 -515.54793 0 1126800 -515.54793 -515.54793 0.3982086 0.59736049 0.73495569 -0.13769037 -515.54793 0 1126900 -515.54793 -515.54793 0.0018929189 0.037130887 0.031379723 -0.062831854 -515.54793 0 1127000 -515.54793 -515.54793 9.595633e-05 -1.0731327e-05 0.00047092978 -0.00017232946 -515.54793 0 1127100 -515.54793 -515.54793 8.2762147e-07 1.0377886e-06 1.1745347e-06 2.7054114e-07 -515.54793 0 1127200 -515.54793 -515.54793 1.4308106e-08 -3.2270584e-08 1.3360915e-07 -5.8414251e-08 -515.54793 0 1127208 -515.54793 -515.54793 2.9651866e-09 -3.6262088e-08 -5.7814e-09 5.0939048e-08 -515.54793 0 Loop time of 1.24816 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 = -515.547316778 -515.547928761 -515.547928761 Force two-norm initial, final = 0.40755 5.37266e-11 Force max component initial, final = 0.284834 4.02351e-11 Final line search alpha, max atom move = 1 4.02351e-11 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0935 | 1.0935 | 1.0935 | 0.0 | 87.61 Neigh | 0.03442 | 0.03442 | 0.03442 | 0.0 | 2.76 Comm | 0.030116 | 0.030116 | 0.030116 | 0.0 | 2.41 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.00083947 | 0.00083947 | 0.00083947 | 0.0 | 0.07 Other | | 0.08907 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27941 ave 27941 max 27941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27941 Ave neighs/atom = 240.871 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 : 1127208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127208 -515.43182 -515.43182 59.878875 -435.20107 127.70025 487.13744 -515.43182 0 1127300 -515.43303 -515.43303 5.7103357 6.2808382 2.8768783 7.9732906 -515.43303 0 1127400 -515.43304 -515.43304 0.0032194783 -0.11147069 -0.036252261 0.15738139 -515.43304 0 1127500 -515.43304 -515.43304 0.0025021623 0.016053781 0.013385319 -0.021932613 -515.43304 0 1127600 -515.43304 -515.43304 4.0535088e-06 5.4294808e-05 -4.6579825e-05 4.445543e-06 -515.43304 0 1127700 -515.43304 -515.43304 -9.8429785e-09 7.4522372e-07 -5.8206686e-07 -1.926858e-07 -515.43304 0 1127753 -515.43304 -515.43304 -1.1525955e-08 -1.5450265e-08 -7.3175464e-09 -1.1810055e-08 -515.43304 0 Loop time of 0.950956 on 1 procs for 545 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.431818543 -515.433036287 -515.433036287 Force two-norm initial, final = 0.549221 1.85407e-11 Force max component initial, final = 0.384829 1.22092e-11 Final line search alpha, max atom move = 1 1.22092e-11 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8298 | 0.8298 | 0.8298 | 0.0 | 87.26 Neigh | 0.029144 | 0.029144 | 0.029144 | 0.0 | 3.06 Comm | 0.023135 | 0.023135 | 0.023135 | 0.0 | 2.43 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.07 Other | | 0.06812 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27929 ave 27929 max 27929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27929 Ave neighs/atom = 240.767 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1127753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127753 -515.29675 -515.29675 105.96801 -452.94547 151.17881 619.6707 -515.29675 0 1127800 -515.29854 -515.29854 -3.7403519 0.34349061 -9.1061046 -2.4584417 -515.29854 0 1127900 -515.29861 -515.29861 3.8188332 4.4141076 8.0127434 -0.97035119 -515.29861 0 1128000 -515.29861 -515.29861 -0.11258627 1.3683544 -2.0016176 0.29550442 -515.29861 0 1128100 -515.29861 -515.29861 0.1139103 0.037732664 0.12123471 0.18276353 -515.29861 0 1128200 -515.29861 -515.29861 0.004231685 0.047986167 -0.030243053 -0.0050480588 -515.29861 0 1128300 -515.29861 -515.29861 0.0030843586 0.0024913294 0.0043900245 0.0023717218 -515.29861 0 1128338 -515.29861 -515.29861 0.00016185185 -0.00023063403 0.00030954044 0.00040664914 -515.29861 0 Loop time of 1.08213 on 1 procs for 585 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.296746189 -515.298611328 -515.298611328 Force two-norm initial, final = 0.647119 4.43932e-07 Force max component initial, final = 0.48957 3.21233e-07 Final line search alpha, max atom move = 1 3.21233e-07 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92208 | 0.92208 | 0.92208 | 0.0 | 85.21 Neigh | 0.054814 | 0.054814 | 0.054814 | 0.0 | 5.07 Comm | 0.026868 | 0.026868 | 0.026868 | 0.0 | 2.48 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.06 Other | | 0.07747 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27967 ave 27967 max 27967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27967 Ave neighs/atom = 241.095 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 : 1128338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128338 -515.15362 -515.15362 156.08964 -414.3762 161.41196 721.23315 -515.15362 0 1128400 -515.156 -515.156 -0.15051104 13.56475 -4.4907946 -9.5254883 -515.156 0 1128500 -515.15605 -515.15605 3.0923016 -4.0620804 8.5041183 4.8348669 -515.15605 0 1128600 -515.15605 -515.15605 0.74909604 0.65123118 0.94028536 0.65577157 -515.15605 0 1128700 -515.15605 -515.15605 0.041516478 -0.039393219 -0.053357046 0.2172997 -515.15605 0 1128800 -515.15605 -515.15605 -0.032096496 -0.038702425 -0.029264724 -0.028322339 -515.15605 0 1128900 -515.15605 -515.15605 -0.00050169517 0.0012492884 -0.00019181723 -0.0025625567 -515.15605 0 1129000 -515.15605 -515.15605 -0.00030465534 -0.0016179007 0.001688478 -0.00098454328 -515.15605 0 1129100 -515.15605 -515.15605 -1.3604687e-07 -9.8625365e-06 -1.0316411e-05 1.9770807e-05 -515.15605 0 1129200 -515.15605 -515.15605 -2.7547917e-08 -1.9056911e-08 -2.2980431e-08 -4.0606407e-08 -515.15605 0 1129224 -515.15605 -515.15605 -6.3686079e-10 2.7966102e-09 9.9899719e-09 -1.4697164e-08 -515.15605 0 Loop time of 1.52996 on 1 procs for 886 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.153622704 -515.156054391 -515.156054391 Force two-norm initial, final = 0.702381 1.53947e-11 Force max component initial, final = 0.56989 1.16118e-11 Final line search alpha, max atom move = 1 1.16118e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3455 | 1.3455 | 1.3455 | 0.0 | 87.95 Neigh | 0.035435 | 0.035435 | 0.035435 | 0.0 | 2.32 Comm | 0.036983 | 0.036983 | 0.036983 | 0.0 | 2.42 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.02 Modify | 0.0010402 | 0.0010402 | 0.0010402 | 0.0 | 0.07 Other | | 0.1107 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27947 ave 27947 max 27947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27947 Ave neighs/atom = 240.922 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 : 1129224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129224 -515.01389 -515.01389 204.56255 -329.41379 158.83588 784.26557 -515.01389 0 1129300 -515.01663 -515.01663 -11.142645 -17.732417 -5.956102 -9.7394157 -515.01663 0 1129400 -515.01667 -515.01667 6.8291964 4.211082 -1.8162389 18.092746 -515.01667 0 1129500 -515.01668 -515.01668 0.098252921 -0.78445898 -1.5737504 2.6529681 -515.01668 0 1129600 -515.01668 -515.01668 -0.082210743 -0.38397982 0.050499886 0.086847706 -515.01668 0 1129700 -515.01668 -515.01668 -0.038582842 -0.21735141 0.24982615 -0.14822327 -515.01668 0 1129800 -515.01668 -515.01668 -0.042518714 -0.018190549 -0.039078979 -0.070286613 -515.01668 0 1129900 -515.01668 -515.01668 -0.0033963873 -0.0028646403 -0.0011176723 -0.0062068493 -515.01668 0 1129912 -515.01668 -515.01668 -0.0068109807 -0.012929656 -0.0017213402 -0.0057819464 -515.01668 0 Loop time of 1.23372 on 1 procs for 688 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.013890209 -515.016677791 -515.016677791 Force two-norm initial, final = 0.718102 1.33271e-05 Force max component initial, final = 0.619819 1.02227e-05 Final line search alpha, max atom move = 1 1.02227e-05 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.069 | 1.069 | 1.069 | 0.0 | 86.65 Neigh | 0.044668 | 0.044668 | 0.044668 | 0.0 | 3.62 Comm | 0.030077 | 0.030077 | 0.030077 | 0.0 | 2.44 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 0.07 Other | | 0.08899 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27931 ave 27931 max 27931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27931 Ave neighs/atom = 240.784 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 : 1129912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129912 -514.88763 -514.88763 239.71054 -220.0797 145.03653 794.1748 -514.88763 0 1130000 -514.89043 -514.89043 -18.552069 -6.8809255 -36.065657 -12.709624 -514.89043 0 1130100 -514.89043 -514.89043 -0.21286476 -1.115934 0.17937161 0.2979681 -514.89043 0 1130200 -514.89043 -514.89043 0.046059921 0.10168289 -0.022394461 0.05889133 -514.89043 0 1130300 -514.89043 -514.89043 0.00029076942 0.021320929 -0.014841719 -0.0056069021 -514.89043 0 1130374 -514.89043 -514.89043 -0.00014748413 -0.00048516743 0.00010053269 -5.7817658e-05 -514.89043 0 Loop time of 0.822581 on 1 procs for 462 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.887632617 -514.890431619 -514.890431619 Force two-norm initial, final = 0.694185 3.95791e-07 Force max component initial, final = 0.627814 3.83686e-07 Final line search alpha, max atom move = 1 3.83686e-07 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71406 | 0.71406 | 0.71406 | 0.0 | 86.81 Neigh | 0.028515 | 0.028515 | 0.028515 | 0.0 | 3.47 Comm | 0.019949 | 0.019949 | 0.019949 | 0.0 | 2.43 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.07 Other | | 0.05941 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27931 ave 27931 max 27931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27931 Ave neighs/atom = 240.784 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 : 1130374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130374 -514.78247 -514.78247 251.00136 -112.84293 121.24027 744.60672 -514.78247 0 1130400 -514.78448 -514.78448 -15.230395 -162.80912 -10.708979 127.82691 -514.78448 0 1130500 -514.78488 -514.78488 -0.23359608 -0.88103216 0.70307856 -0.52283463 -514.78488 0 1130600 -514.78489 -514.78489 0.047890976 0.17801778 -1.6215534 1.5872085 -514.78489 0 1130700 -514.78489 -514.78489 -0.57262341 -0.98463912 -0.46297463 -0.27025648 -514.78489 0 1130800 -514.78489 -514.78489 -0.10916253 -0.13749753 -0.10859381 -0.081396256 -514.78489 0 1130900 -514.78489 -514.78489 -0.0003092225 0.00085565519 0.0021705082 -0.0039538309 -514.78489 0 1131000 -514.78489 -514.78489 -1.9673698e-06 -6.9918038e-06 6.2879585e-06 -5.1982641e-06 -514.78489 0 1131065 -514.78489 -514.78489 -1.1420554e-06 -2.3349172e-06 2.8481728e-07 -1.3760662e-06 -514.78489 0 Loop time of 1.20074 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 = -514.782470161 -514.784885236 -514.784885236 Force two-norm initial, final = 0.631553 2.36535e-09 Force max component initial, final = 0.588809 1.84702e-09 Final line search alpha, max atom move = 1 1.84702e-09 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0454 | 1.0454 | 1.0454 | 0.0 | 87.07 Neigh | 0.038209 | 0.038209 | 0.038209 | 0.0 | 3.18 Comm | 0.029176 | 0.029176 | 0.029176 | 0.0 | 2.43 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.07 Other | | 0.0869 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27903 ave 27903 max 27903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27903 Ave neighs/atom = 240.543 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 : 1131065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131065 -514.70324 -514.70324 229.07506 -39.589541 90.577689 636.23702 -514.70324 0 1131100 -514.70481 -514.70481 73.605466 29.763004 124.33379 66.719606 -514.70481 0 1131200 -514.70495 -514.70495 -0.83199458 -0.56563653 -1.0371515 -0.89319572 -514.70495 0 1131300 -514.70495 -514.70495 -0.094489266 0.087983631 -0.067133427 -0.304318 -514.70495 0 1131360 -514.70495 -514.70495 0.038448201 0.087213139 0.0077808888 0.020350575 -514.70495 0 Loop time of 0.550073 on 1 procs for 295 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 = -514.703240369 -514.70494663 -514.70494663 Force two-norm initial, final = 0.530884 8.08042e-05 Force max component initial, final = 0.503275 6.90071e-05 Final line search alpha, max atom move = 1 6.90071e-05 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44028 | 0.44028 | 0.44028 | 0.0 | 80.04 Neigh | 0.057667 | 0.057667 | 0.057667 | 0.0 | 10.48 Comm | 0.015159 | 0.015159 | 0.015159 | 0.0 | 2.76 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.06 Other | | 0.03653 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27903 ave 27903 max 27903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27903 Ave neighs/atom = 240.543 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 : 1131360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131360 -514.65234 -514.65234 177.18801 -5.0679433 57.486473 479.14549 -514.65234 0 1131400 -514.65315 -514.65315 -35.348937 -141.51594 52.247526 -16.778398 -514.65315 0 1131500 -514.65324 -514.65324 -0.092121835 -1.724326 1.8214158 -0.37345531 -514.65324 0 1131600 -514.65324 -514.65324 0.60290834 1.5006289 0.17051271 0.13758346 -514.65324 0 1131700 -514.65324 -514.65324 0.054365053 1.0119533 -0.59416037 -0.25469779 -514.65324 0 1131800 -514.65324 -514.65324 0.00097936205 -0.0076325077 0.0035897836 0.0069808102 -514.65324 0 1131900 -514.65324 -514.65324 1.6553394e-07 -2.4400854e-05 -4.0638798e-06 2.8961336e-05 -514.65324 0 1132000 -514.65324 -514.65324 -1.3529193e-07 -1.2825526e-07 -2.1977087e-07 -5.7849649e-08 -514.65324 0 Loop time of 1.09463 on 1 procs for 640 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.65234363 -514.653237961 -514.653237961 Force two-norm initial, final = 0.395245 4.44997e-10 Force max component initial, final = 0.379125 1.73937e-10 Final line search alpha, max atom move = 1 1.73937e-10 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95657 | 0.95657 | 0.95657 | 0.0 | 87.39 Neigh | 0.031566 | 0.031566 | 0.031566 | 0.0 | 2.88 Comm | 0.026189 | 0.026189 | 0.026189 | 0.0 | 2.39 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.07 Other | | 0.07944 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27903 ave 27903 max 27903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27903 Ave neighs/atom = 240.543 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 : 1132000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132000 -514.63046 -514.63046 108.91922 9.138882 26.317937 291.30085 -514.63046 0 1132100 -514.63072 -514.63072 1.7967774 4.4744454 -0.26474061 1.1806272 -514.63072 0 1132200 -514.63072 -514.63072 0.63152797 0.83048588 0.30707708 0.75702095 -514.63072 0 1132300 -514.63072 -514.63072 -0.33806673 -0.036983442 -0.56768337 -0.40953338 -514.63072 0 1132400 -514.63072 -514.63072 0.15223299 0.18948101 0.13198875 0.13522922 -514.63072 0 1132500 -514.63072 -514.63072 -0.00018456399 -0.0026823492 0.00057520497 0.0015534522 -514.63072 0 1132579 -514.63072 -514.63072 -0.00088149965 0.0011776378 -0.00085368572 -0.002968451 -514.63072 0 Loop time of 0.990206 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 = -514.630455147 -514.630722989 -514.630722989 Force two-norm initial, final = 0.236813 2.65591e-06 Force max component initial, final = 0.230545 2.34932e-06 Final line search alpha, max atom move = 1 2.34932e-06 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87029 | 0.87029 | 0.87029 | 0.0 | 87.89 Neigh | 0.022968 | 0.022968 | 0.022968 | 0.0 | 2.32 Comm | 0.023951 | 0.023951 | 0.023951 | 0.0 | 2.42 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.07 Other | | 0.07223 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27901 ave 27901 max 27901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27901 Ave neighs/atom = 240.526 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 : 1132579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132579 -514.63737 -514.63737 35.833091 20.09236 -1.2547656 88.661678 -514.63737 0 1132600 -514.6374 -514.6374 -1.5211474 16.045615 5.8215064 -26.430564 -514.6374 0 1132700 -514.6374 -514.6374 -7.7426504 -10.329856 -4.0425837 -8.8555119 -514.6374 0 1132800 -514.6374 -514.6374 -0.041758211 0.016755939 0.098634012 -0.24066459 -514.6374 0 1132900 -514.6374 -514.6374 -0.015393848 -0.099806308 0.026690649 0.026934114 -514.6374 0 1133000 -514.6374 -514.6374 0.0072293201 -0.13994754 0.1198359 0.041799602 -514.6374 0 1133023 -514.6374 -514.6374 -0.079472211 -0.067742679 -0.090882515 -0.079791438 -514.6374 0 Loop time of 0.755578 on 1 procs for 444 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.637372927 -514.637401735 -514.637401735 Force two-norm initial, final = 0.0751997 0.000109835 Force max component initial, final = 0.0701789 7.19392e-05 Final line search alpha, max atom move = 1 7.19392e-05 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66945 | 0.66945 | 0.66945 | 0.0 | 88.60 Neigh | 0.012047 | 0.012047 | 0.012047 | 0.0 | 1.59 Comm | 0.018042 | 0.018042 | 0.018042 | 0.0 | 2.39 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.07 Other | | 0.05538 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27911 ave 27911 max 27911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27911 Ave neighs/atom = 240.612 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 : 1133023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133023 -514.6725 -514.6725 -45.356522 17.428383 -30.016692 -123.48126 -514.6725 0 1133100 -514.67274 -514.67274 6.0434943 -13.627828 18.410504 13.347807 -514.67274 0 1133200 -514.67275 -514.67275 2.4594611 -1.1743462 1.7348909 6.8178385 -514.67275 0 1133300 -514.67275 -514.67275 0.19122171 0.62535012 0.18852124 -0.24020623 -514.67275 0 1133400 -514.67275 -514.67275 -0.037262252 -0.048062193 -0.030381637 -0.033342926 -514.67275 0 1133419 -514.67275 -514.67275 0.0003157059 -0.0010118501 0.0010339219 0.00092504589 -514.67275 0 Loop time of 0.679978 on 1 procs for 396 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.672499003 -514.67274675 -514.67274675 Force two-norm initial, final = 0.123042 9.33683e-06 Force max component initial, final = 0.0977423 1.74384e-06 Final line search alpha, max atom move = 1 1.74384e-06 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58264 | 0.58264 | 0.58264 | 0.0 | 85.68 Neigh | 0.031871 | 0.031871 | 0.031871 | 0.0 | 4.69 Comm | 0.01696 | 0.01696 | 0.01696 | 0.0 | 2.49 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00048351 | 0.00048351 | 0.00048351 | 0.0 | 0.07 Other | | 0.04793 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27907 ave 27907 max 27907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27907 Ave neighs/atom = 240.578 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 : 1133419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133419 -514.73493 -514.73493 -125.85249 15.128364 -60.561979 -332.12385 -514.73493 0 1133500 -514.7358 -514.7358 -4.412507 -13.769678 -2.5846301 3.1167868 -514.7358 0 1133600 -514.7358 -514.7358 0.095522513 -0.32237793 2.22395 -1.6150045 -514.7358 0 1133700 -514.7358 -514.7358 -0.6079719 -1.300469 -0.51198684 -0.011459901 -514.7358 0 1133800 -514.7358 -514.7358 -0.89644116 -0.66532676 -0.89343244 -1.1305643 -514.7358 0 1133900 -514.7358 -514.7358 0.055769763 0.057869263 0.041436038 0.068003989 -514.7358 0 1134000 -514.7358 -514.7358 0.0052798038 -0.00074350466 0.018796721 -0.0022138045 -514.7358 0 1134100 -514.7358 -514.7358 0.00011161023 0.00022482318 -0.00068823696 0.00079824446 -514.7358 0 1134200 -514.7358 -514.7358 8.732617e-07 -1.3703237e-05 7.8313451e-06 8.4916775e-06 -514.7358 0 1134300 -514.7358 -514.7358 2.4438292e-08 1.0975705e-08 1.9852705e-08 4.2486466e-08 -514.7358 0 1134338 -514.7358 -514.7358 -1.0172156e-08 -1.1602847e-08 -1.7516703e-08 -1.396918e-09 -514.7358 0 Loop time of 1.58583 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 = -514.734932404 -514.73580415 -514.73580415 Force two-norm initial, final = 0.293464 1.93351e-11 Force max component initial, final = 0.262871 1.38616e-11 Final line search alpha, max atom move = 1 1.38616e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.393 | 1.393 | 1.393 | 0.0 | 87.84 Neigh | 0.036976 | 0.036976 | 0.036976 | 0.0 | 2.33 Comm | 0.038029 | 0.038029 | 0.038029 | 0.0 | 2.40 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.0011547 | 0.0011547 | 0.0011547 | 0.0 | 0.07 Other | | 0.1164 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27939 ave 27939 max 27939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27939 Ave neighs/atom = 240.853 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 : 1134338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134338 -514.82315 -514.82315 -187.58489 43.115024 -90.455868 -515.41383 -514.82315 0 1134400 -514.82477 -514.82477 -11.848806 2.1454604 -23.107972 -14.583905 -514.82477 0 1134500 -514.82483 -514.82483 0.7323161 2.1098327 -1.2480034 1.3351189 -514.82483 0 1134600 -514.82483 -514.82483 2.9485128 3.8712923 3.8295727 1.1446734 -514.82483 0 1134700 -514.82483 -514.82483 1.4360071 3.1113131 1.0928598 0.10384829 -514.82483 0 1134800 -514.82483 -514.82483 0.0078006715 0.010345083 0.073118806 -0.060061874 -514.82483 0 1134900 -514.82483 -514.82483 -0.15369729 -0.072898417 -0.21666263 -0.17153082 -514.82483 0 1135000 -514.82483 -514.82483 -0.0013773098 0.00068846504 0.0013356511 -0.0061560455 -514.82483 0 1135051 -514.82483 -514.82483 0.0019123731 -0.023648011 -0.017699679 0.047084809 -514.82483 0 Loop time of 1.25647 on 1 procs for 713 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 = -514.823145799 -514.824830878 -514.824830878 Force two-norm initial, final = 0.44683 4.41637e-05 Force max component initial, final = 0.407866 3.72597e-05 Final line search alpha, max atom move = 1 3.72597e-05 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0944 | 1.0944 | 1.0944 | 0.0 | 87.10 Neigh | 0.038706 | 0.038706 | 0.038706 | 0.0 | 3.08 Comm | 0.030731 | 0.030731 | 0.030731 | 0.0 | 2.45 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.02 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.07 Other | | 0.09159 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27953 ave 27953 max 27953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27953 Ave neighs/atom = 240.974 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 : 1135051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135051 -514.9342 -514.9342 -219.70252 112.0391 -116.47917 -654.66748 -514.9342 0 1135100 -514.93644 -514.93644 72.139622 101.17425 26.813679 88.43094 -514.93644 0 1135200 -514.9366 -514.9366 0.84861764 6.5854933 -3.6858322 -0.35380821 -514.9366 0 1135300 -514.9366 -514.9366 -0.30688851 -1.9132323 0.67751824 0.31504857 -514.9366 0 1135400 -514.9366 -514.9366 -0.19896009 0.31788211 -0.27589644 -0.63886595 -514.9366 0 1135483 -514.9366 -514.9366 -0.00013112543 -3.4416183e-05 0.0057481708 -0.0061071309 -514.9366 0 Loop time of 0.770698 on 1 procs for 432 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.934204488 -514.936601513 -514.936601513 Force two-norm initial, final = 0.568388 6.74435e-06 Force max component initial, final = 0.517927 4.83163e-06 Final line search alpha, max atom move = 1 4.83163e-06 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65456 | 0.65456 | 0.65456 | 0.0 | 84.93 Neigh | 0.041487 | 0.041487 | 0.041487 | 0.0 | 5.38 Comm | 0.01932 | 0.01932 | 0.01932 | 0.0 | 2.51 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.07 Other | | 0.05472 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27957 ave 27957 max 27957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27957 Ave neighs/atom = 241.009 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 : 1135483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135483 -515.06283 -515.06283 -224.73001 201.60694 -135.61565 -740.18132 -515.06283 0 1135500 -515.06511 -515.06511 42.88096 7.9598954 14.724634 105.95835 -515.06511 0 1135600 -515.06562 -515.06562 3.5838514 -13.68794 0.78421427 23.65528 -515.06562 0 1135700 -515.06563 -515.06563 1.2487002 0.69607819 0.85537669 2.1946456 -515.06563 0 1135800 -515.06563 -515.06563 0.14234819 0.87052576 -0.35950943 -0.083971767 -515.06563 0 1135900 -515.06563 -515.06563 0.0022019329 0.058011441 -0.095200857 0.043795215 -515.06563 0 1136000 -515.06563 -515.06563 -1.5967248e-05 -0.0023067343 0.0010196634 0.0012391691 -515.06563 0 1136100 -515.06563 -515.06563 -9.8629542e-06 -4.8450308e-07 -2.647958e-05 -2.62478e-06 -515.06563 0 1136187 -515.06563 -515.06563 -1.4687612e-08 1.0965833e-06 -2.2197294e-06 1.0790833e-06 -515.06563 0 Loop time of 1.2661 on 1 procs for 704 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.062834795 -515.065629021 -515.065629021 Force two-norm initial, final = 0.652246 2.29058e-09 Force max component initial, final = 0.585407 1.75514e-09 Final line search alpha, max atom move = 1 1.75514e-09 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0761 | 1.0761 | 1.0761 | 0.0 | 84.99 Neigh | 0.065011 | 0.065011 | 0.065011 | 0.0 | 5.13 Comm | 0.032195 | 0.032195 | 0.032195 | 0.0 | 2.54 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.06 Other | | 0.0918 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27965 ave 27965 max 27965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27965 Ave neighs/atom = 241.078 Neighbor list builds = 99 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 : 1136187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136187 -515.20111 -515.20111 -209.03303 291.05149 -147.04515 -771.10542 -515.20111 0 1136200 -515.20325 -515.20325 -187.67877 -52.959507 -59.816967 -450.25985 -515.20325 0 1136300 -515.20391 -515.20391 -5.4641555 -6.4593393 -4.9515907 -4.9815366 -515.20391 0 1136400 -515.20391 -515.20391 -0.26525114 -0.33383382 -0.30963067 -0.15228894 -515.20391 0 1136500 -515.20391 -515.20391 -0.0026817659 -0.0034921646 -0.0035013248 -0.0010518084 -515.20391 0 1136600 -515.20391 -515.20391 0.00010298553 0.00012167503 0.00012090209 6.6379476e-05 -515.20391 0 1136686 -515.20391 -515.20391 -1.3004498e-08 -2.5097843e-08 -1.5746371e-08 1.8307183e-09 -515.20391 0 Loop time of 0.878508 on 1 procs for 499 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.201109134 -515.203910829 -515.203910829 Force two-norm initial, final = 0.69658 2.88278e-11 Force max component initial, final = 0.609689 1.98359e-11 Final line search alpha, max atom move = 1 1.98359e-11 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75844 | 0.75844 | 0.75844 | 0.0 | 86.33 Neigh | 0.033606 | 0.033606 | 0.033606 | 0.0 | 3.83 Comm | 0.021619 | 0.021619 | 0.021619 | 0.0 | 2.46 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.07 Other | | 0.06409 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27956 ave 27956 max 27956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27956 Ave neighs/atom = 241 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1136686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136686 -515.33898 -515.33898 -179.9846 360.38914 -150.12259 -750.22036 -515.33898 0 1136700 -515.34101 -515.34101 140.36073 238.28324 106.99644 75.802527 -515.34101 0 1136800 -515.34144 -515.34144 -2.4928269 0.48656052 -3.5799997 -4.3850413 -515.34144 0 1136900 -515.34144 -515.34144 -2.7975348 -2.7784225 -3.2436617 -2.3705203 -515.34144 0 1137000 -515.34144 -515.34144 0.26374146 0.35361874 0.15346794 0.2841377 -515.34144 0 1137017 -515.34144 -515.34144 -0.039860493 -0.040953799 -0.058311061 -0.020316618 -515.34144 0 Loop time of 0.605518 on 1 procs for 331 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.338982448 -515.341438426 -515.341438426 Force two-norm initial, final = 0.699147 5.91627e-05 Force max component initial, final = 0.593023 4.60868e-05 Final line search alpha, max atom move = 1 4.60868e-05 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51007 | 0.51007 | 0.51007 | 0.0 | 84.24 Neigh | 0.036324 | 0.036324 | 0.036324 | 0.0 | 6.00 Comm | 0.015629 | 0.015629 | 0.015629 | 0.0 | 2.58 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.03 Modify | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.07 Other | | 0.04293 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27948 ave 27948 max 27948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27948 Ave neighs/atom = 240.931 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 : 1137017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137017 -515.46523 -515.46523 -142.08443 393.00142 -142.03703 -677.21769 -515.46523 0 1137100 -515.46705 -515.46705 -34.057928 -40.068878 -58.498368 -3.6065368 -515.46705 0 1137200 -515.46708 -515.46708 -0.41763123 1.4373776 -2.6821182 -0.0081530966 -515.46708 0 1137300 -515.46708 -515.46708 0.97703135 0.12090972 1.8824899 0.9276944 -515.46708 0 1137400 -515.46708 -515.46708 -0.012170998 -0.018535466 0.037252776 -0.055230304 -515.46708 0 1137500 -515.46708 -515.46708 -0.00045114718 -0.0036097193 -0.0082930819 0.01054936 -515.46708 0 1137502 -515.46708 -515.46708 -0.0030064473 -0.0042112744 -0.001734184 -0.0030738836 -515.46708 0 Loop time of 0.859529 on 1 procs for 485 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 = -515.465229631 -515.467083464 -515.467083464 Force two-norm initial, final = 0.653641 4.65578e-06 Force max component initial, final = 0.535203 3.32688e-06 Final line search alpha, max atom move = 1 3.32688e-06 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73643 | 0.73643 | 0.73643 | 0.0 | 85.68 Neigh | 0.03861 | 0.03861 | 0.03861 | 0.0 | 4.49 Comm | 0.021359 | 0.021359 | 0.021359 | 0.0 | 2.48 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.07 Other | | 0.06244 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27934 ave 27934 max 27934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27934 Ave neighs/atom = 240.81 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 : 1137502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137502 -515.56861 -515.56861 -101.40047 375.52187 -122.79197 -556.9313 -515.56861 0 1137600 -515.56975 -515.56975 -10.892118 -19.842429 -30.34683 17.512903 -515.56975 0 1137700 -515.56976 -515.56976 2.4835718 3.9214083 1.5802427 1.9490646 -515.56976 0 1137800 -515.56976 -515.56976 -0.679951 -2.0450669 1.3560025 -1.3507886 -515.56976 0 1137900 -515.56976 -515.56976 -0.28852555 -0.21382011 -0.87418406 0.22242753 -515.56976 0 1138000 -515.56976 -515.56976 -0.21031713 -0.03052957 -0.4029129 -0.19750893 -515.56976 0 1138100 -515.56976 -515.56976 -0.026785745 -0.21269389 0.078929393 0.053407261 -515.56976 0 1138200 -515.56976 -515.56976 0.0086601322 0.029739987 0.014050064 -0.017809654 -515.56976 0 1138289 -515.56976 -515.56976 -3.4885214e-07 6.0315263e-06 -8.9121885e-07 -6.1868639e-06 -515.56976 0 Loop time of 1.40865 on 1 procs for 787 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.568606041 -515.569759747 -515.569759747 Force two-norm initial, final = 0.557249 4.58337e-08 Force max component initial, final = 0.440069 1.10495e-08 Final line search alpha, max atom move = 1 1.10495e-08 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2147 | 1.2147 | 1.2147 | 0.0 | 86.23 Neigh | 0.05469 | 0.05469 | 0.05469 | 0.0 | 3.88 Comm | 0.034974 | 0.034974 | 0.034974 | 0.0 | 2.48 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00097227 | 0.00097227 | 0.00097227 | 0.0 | 0.07 Other | | 0.1032 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27946 ave 27946 max 27946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27946 Ave neighs/atom = 240.914 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 : 1138289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138289 -515.63927 -515.63927 -66.302499 299.48861 -98.081401 -400.31471 -515.63927 0 1138300 -515.63969 -515.63969 15.359028 20.62352 4.9241984 20.529367 -515.63969 0 1138400 -515.6398 -515.6398 1.886695 0.87561277 1.7812528 3.0032193 -515.6398 0 1138500 -515.6398 -515.6398 -0.2862964 -1.6095614 -0.32722173 1.0778939 -515.6398 0 1138600 -515.6398 -515.6398 -0.92424436 -0.1922816 -0.98996706 -1.5904844 -515.6398 0 1138700 -515.6398 -515.6398 -0.0084468228 -0.015467478 -0.0033003813 -0.0065726094 -515.6398 0 1138800 -515.6398 -515.6398 0.00030742798 0.0002314621 0.0033243602 -0.0026335384 -515.6398 0 1138900 -515.6398 -515.6398 -0.00066525877 4.4454215e-05 -0.0012180556 -0.00082217498 -515.6398 0 1139000 -515.6398 -515.6398 3.6597187e-05 3.7233756e-05 3.8264747e-05 3.4293057e-05 -515.6398 0 1139088 -515.6398 -515.6398 2.9013855e-08 3.6317586e-08 6.7601371e-08 -1.6877392e-08 -515.6398 0 Loop time of 1.308 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 = -515.639272151 -515.639803972 -515.639803972 Force two-norm initial, final = 0.41282 6.25385e-11 Force max component initial, final = 0.31628 5.34105e-11 Final line search alpha, max atom move = 1 5.34105e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1529 | 1.1529 | 1.1529 | 0.0 | 88.14 Neigh | 0.027202 | 0.027202 | 0.027202 | 0.0 | 2.08 Comm | 0.03161 | 0.03161 | 0.03161 | 0.0 | 2.42 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.02 Modify | 0.00088024 | 0.00088024 | 0.00088024 | 0.0 | 0.07 Other | | 0.09523 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27941 ave 27941 max 27941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27941 Ave neighs/atom = 240.871 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 : 1139088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139088 -515.67007 -515.67007 -37.380663 174.64193 -68.994626 -217.78929 -515.67007 0 1139100 -515.67016 -515.67016 3.8654895 -26.387671 24.221136 13.763004 -515.67016 0 1139200 -515.6702 -515.6702 -0.3880882 -0.57284181 1.1617859 -1.7532087 -515.6702 0 1139300 -515.6702 -515.6702 -0.0080614383 -0.012027568 -0.01499579 0.0028390437 -515.6702 0 1139400 -515.6702 -515.6702 -0.0068529546 -0.0090946159 -0.003566193 -0.0078980549 -515.6702 0 1139500 -515.6702 -515.6702 5.3130056e-06 -0.00012279533 -0.00014146551 0.00028019985 -515.6702 0 1139600 -515.6702 -515.6702 -3.5579359e-09 -3.7649688e-09 1.9869745e-09 -8.8958136e-09 -515.6702 0 1139620 -515.6702 -515.6702 -1.7712607e-09 -3.9365008e-09 -5.5403544e-09 4.1630732e-09 -515.6702 0 Loop time of 0.921197 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 = -515.670069099 -515.670195325 -515.670195325 Force two-norm initial, final = 0.23063 6.73737e-12 Force max component initial, final = 0.172059 4.37705e-12 Final line search alpha, max atom move = 1 4.37705e-12 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80694 | 0.80694 | 0.80694 | 0.0 | 87.60 Neigh | 0.022589 | 0.022589 | 0.022589 | 0.0 | 2.45 Comm | 0.02224 | 0.02224 | 0.02224 | 0.0 | 2.41 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.06 Other | | 0.06869 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27943 ave 27943 max 27943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27943 Ave neighs/atom = 240.888 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 : 1139620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139620 -515.65734 -515.65734 -11.167395 21.501721 -35.640927 -19.36298 -515.65734 0 1139700 -515.65737 -515.65737 2.141919 4.1994465 2.7434039 -0.51709339 -515.65737 0 1139800 -515.65737 -515.65737 0.2129603 0.17778872 0.19874738 0.26234481 -515.65737 0 1139900 -515.65737 -515.65737 0.34296712 0.40885366 0.32458376 0.29546395 -515.65737 0 1140000 -515.65737 -515.65737 0.0063878717 -0.025332246 0.016030717 0.028465144 -515.65737 0 1140100 -515.65737 -515.65737 0.0036466672 0.003436647 0.00086482697 0.0066385278 -515.65737 0 1140174 -515.65737 -515.65737 0.00011396444 0.00027712471 -0.00013702879 0.0002017974 -515.65737 0 Loop time of 0.937759 on 1 procs for 554 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.657344479 -515.657371276 -515.657371276 Force two-norm initial, final = 0.046001 5.29023e-07 Force max component initial, final = 0.0281562 2.18924e-07 Final line search alpha, max atom move = 1 2.18924e-07 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84264 | 0.84264 | 0.84264 | 0.0 | 89.86 Neigh | 0.0010931 | 0.0010931 | 0.0010931 | 0.0 | 0.12 Comm | 0.022019 | 0.022019 | 0.022019 | 0.0 | 2.35 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.07 Other | | 0.07121 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27932 ave 27932 max 27932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27932 Ave neighs/atom = 240.793 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140174 -515.60138 -515.60138 15.215998 -136.28819 0.0068511336 181.92933 -515.60138 0 1140200 -515.60164 -515.60164 19.095533 20.493815 9.2701718 27.522613 -515.60164 0 1140300 -515.60165 -515.60165 -3.865177 -0.38537832 -7.7559849 -3.4541678 -515.60165 0 1140400 -515.60165 -515.60165 -0.15971633 0.014169087 -0.31187916 -0.18143892 -515.60165 0 1140500 -515.60165 -515.60165 -0.11175123 -0.12308633 0.035875107 -0.24804248 -515.60165 0 1140600 -515.60165 -515.60165 0.036578008 0.028939512 0.028812662 0.051981849 -515.60165 0 1140603 -515.60165 -515.60165 0.037786206 0.086751545 0.032288184 -0.0056811112 -515.60165 0 Loop time of 0.709448 on 1 procs for 429 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.601384091 -515.601648218 -515.601648218 Force two-norm initial, final = 0.196893 9.03662e-05 Force max component initial, final = 0.143723 6.85403e-05 Final line search alpha, max atom move = 1 6.85403e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6275 | 0.6275 | 0.6275 | 0.0 | 88.45 Neigh | 0.012452 | 0.012452 | 0.012452 | 0.0 | 1.76 Comm | 0.016945 | 0.016945 | 0.016945 | 0.0 | 2.39 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 0.07 Other | | 0.05194 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27920 ave 27920 max 27920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27920 Ave neighs/atom = 240.69 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 : 1140603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140603 -515.50637 -515.50637 43.888835 -275.13214 35.12425 371.6744 -515.50637 0 1140700 -515.50717 -515.50717 -11.842145 -20.739888 -2.6446535 -12.141893 -515.50717 0 1140800 -515.50717 -515.50717 0.096234138 -0.13540691 -0.90043243 1.3245418 -515.50717 0 1140900 -515.50717 -515.50717 0.83176018 0.57737021 0.59235362 1.3255567 -515.50717 0 1141000 -515.50717 -515.50717 -0.016447885 -0.29681065 -0.085888287 0.33335528 -515.50717 0 1141100 -515.50717 -515.50717 -0.0017165256 -0.0016185488 -0.001704111 -0.0018269169 -515.50717 0 1141200 -515.50717 -515.50717 -5.6802229e-07 -2.6816918e-07 -2.3554883e-07 -1.2003489e-06 -515.50717 0 1141300 -515.50717 -515.50717 7.3858624e-08 6.6624892e-08 9.5660168e-08 5.9290813e-08 -515.50717 0 1141342 -515.50717 -515.50717 -3.6770613e-09 -5.8088082e-09 -4.8533022e-09 -3.690735e-10 -515.50717 0 Loop time of 1.27268 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 = -515.506370979 -515.50716919 -515.50716919 Force two-norm initial, final = 0.389693 8.27635e-12 Force max component initial, final = 0.293628 4.59004e-12 Final line search alpha, max atom move = 1 4.59004e-12 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.117 | 1.117 | 1.117 | 0.0 | 87.77 Neigh | 0.029799 | 0.029799 | 0.029799 | 0.0 | 2.34 Comm | 0.031 | 0.031 | 0.031 | 0.0 | 2.44 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00090718 | 0.00090718 | 0.00090718 | 0.0 | 0.07 Other | | 0.09379 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 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 : 1141342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141342 -515.37989 -515.37989 78.068462 -373.28117 67.711203 539.77535 -515.37989 0 1141400 -515.38139 -515.38139 -29.376654 -81.629497 28.919262 -35.419726 -515.38139 0 1141500 -515.38142 -515.38142 2.7973971 3.6092357 2.5309438 2.2520118 -515.38142 0 1141600 -515.38142 -515.38142 -0.21299122 -0.4303862 -0.01161494 -0.19697252 -515.38142 0 1141700 -515.38142 -515.38142 -0.096762856 -0.09007346 -0.073209345 -0.12700576 -515.38142 0 1141800 -515.38142 -515.38142 0.00033569495 0.020249644 -0.013435483 -0.0058070767 -515.38142 0 1141876 -515.38142 -515.38142 0.00022655433 0.00021037032 9.9711466e-05 0.00036958121 -515.38142 0 Loop time of 0.917035 on 1 procs for 534 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 = -515.37988768 -515.381418568 -515.381418568 Force two-norm initial, final = 0.550865 7.76586e-07 Force max component initial, final = 0.426459 2.91958e-07 Final line search alpha, max atom move = 1 2.91958e-07 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79668 | 0.79668 | 0.79668 | 0.0 | 86.88 Neigh | 0.030225 | 0.030225 | 0.030225 | 0.0 | 3.30 Comm | 0.022524 | 0.022524 | 0.022524 | 0.0 | 2.46 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.07 Other | | 0.06686 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 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 : 1141876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141876 -515.23211 -515.23211 122.05073 -412.54424 97.08392 681.61251 -515.23211 0 1141900 -515.23422 -515.23422 76.101661 -77.646068 282.6209 23.330151 -515.23422 0 1142000 -515.23445 -515.23445 -0.13464151 -2.1734349 1.911032 -0.14152166 -515.23445 0 1142100 -515.23445 -515.23445 0.065661089 -0.0069349194 -0.15943026 0.36334845 -515.23445 0 1142196 -515.23445 -515.23445 -0.0086703397 -0.015327818 -0.0077619525 -0.0029212486 -515.23445 0 Loop time of 0.575685 on 1 procs for 320 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.232110775 -515.234453345 -515.234453345 Force two-norm initial, final = 0.669395 1.85946e-05 Force max component initial, final = 0.538579 1.2116e-05 Final line search alpha, max atom move = 1 1.2116e-05 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48511 | 0.48511 | 0.48511 | 0.0 | 84.27 Neigh | 0.034432 | 0.034432 | 0.034432 | 0.0 | 5.98 Comm | 0.014771 | 0.014771 | 0.014771 | 0.0 | 2.57 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.01 Modify | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.06 Other | | 0.04096 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27930 ave 27930 max 27930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27930 Ave neighs/atom = 240.776 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 : 1142196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142196 -515.32428 -515.32428 -177.23247 -63.25584 99.53887 -567.98045 -515.32428 0 1142200 -515.32493 -515.32493 -412.49237 -98.777987 -565.5409 -573.15824 -515.32493 0 1142300 -515.32545 -515.32545 -3.5762793 -1.130052 -12.226127 2.6273412 -515.32545 0 1142400 -515.32547 -515.32547 -1.6756355 1.1439529 -3.4411482 -2.7297113 -515.32547 0 1142500 -515.32547 -515.32547 0.04254553 0.033584679 0.022034458 0.072017452 -515.32547 0 1142600 -515.32547 -515.32547 4.1397158e-05 0.00094190415 -0.00061583948 -0.00020187319 -515.32547 0 1142670 -515.32547 -515.32547 8.1612298e-06 9.8311907e-06 8.3202311e-06 6.3322675e-06 -515.32547 0 Loop time of 0.872822 on 1 procs for 474 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.32428263 -515.325466759 -515.325466759 Force two-norm initial, final = 0.479621 1.14265e-08 Force max component initial, final = 0.448868 7.76814e-09 Final line search alpha, max atom move = 1 7.76814e-09 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73461 | 0.73461 | 0.73461 | 0.0 | 84.17 Neigh | 0.052045 | 0.052045 | 0.052045 | 0.0 | 5.96 Comm | 0.02229 | 0.02229 | 0.02229 | 0.0 | 2.55 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.07 Other | | 0.06316 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27946 ave 27946 max 27946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27946 Ave neighs/atom = 240.914 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 : 1142670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142670 -515.1777 -515.1777 143.35018 -425.20633 143.81438 711.44251 -515.1777 0 1142700 -515.17995 -515.17995 50.921541 50.455613 80.36476 21.944248 -515.17995 0 1142800 -515.18013 -515.18013 12.18088 13.995552 18.665247 3.8818413 -515.18013 0 1142900 -515.18013 -515.18013 0.33945705 0.57312546 1.1822923 -0.7370466 -515.18013 0 1142995 -515.18013 -515.18013 0.032105416 -0.0031206954 0.079632611 0.019804332 -515.18013 0 Loop time of 0.565925 on 1 procs for 325 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.177698733 -515.180130661 -515.180130661 Force two-norm initial, final = 0.698411 6.90403e-05 Force max component initial, final = 0.56215 6.29284e-05 Final line search alpha, max atom move = 1 6.29284e-05 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47424 | 0.47424 | 0.47424 | 0.0 | 83.80 Neigh | 0.037643 | 0.037643 | 0.037643 | 0.0 | 6.65 Comm | 0.014554 | 0.014554 | 0.014554 | 0.0 | 2.57 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.0003767 | 0.0003767 | 0.0003767 | 0.0 | 0.07 Other | | 0.03904 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27956 ave 27956 max 27956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27956 Ave neighs/atom = 241 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 : 1142995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142995 -515.03094 -515.03094 194.35921 -358.03562 148.49948 792.61378 -515.03094 0 1143000 -515.03276 -515.03276 -157.1236 -143.14634 -147.84207 -180.38239 -515.03276 0 1143100 -515.03386 -515.03386 4.1296269 5.4825876 5.4869571 1.4193359 -515.03386 0 1143200 -515.03387 -515.03387 -1.2357435 -0.59769527 -1.9313632 -1.1781721 -515.03387 0 1143300 -515.03387 -515.03387 -0.56851199 -1.5369798 -0.5290336 0.36047738 -515.03387 0 1143400 -515.03387 -515.03387 0.5579414 0.71933195 0.42044755 0.53404472 -515.03387 0 1143500 -515.03387 -515.03387 -0.0050210103 -0.010563938 -0.0057867028 0.0012876095 -515.03387 0 1143539 -515.03387 -515.03387 -0.0057795875 -0.0067491784 0.011242872 -0.021832456 -515.03387 0 Loop time of 0.945071 on 1 procs for 544 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.030935611 -515.033866201 -515.033866201 Force two-norm initial, final = 0.733302 2.03277e-05 Force max component initial, final = 0.626407 1.72527e-05 Final line search alpha, max atom move = 1 1.72527e-05 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79684 | 0.79684 | 0.79684 | 0.0 | 84.32 Neigh | 0.057454 | 0.057454 | 0.057454 | 0.0 | 6.08 Comm | 0.024261 | 0.024261 | 0.024261 | 0.0 | 2.57 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00061727 | 0.00061727 | 0.00061727 | 0.0 | 0.07 Other | | 0.06574 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27948 ave 27948 max 27948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27948 Ave neighs/atom = 240.931 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1143539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143539 -514.89431 -514.89431 236.46747 -256.76438 140.93737 825.22941 -514.89431 0 1143600 -514.89731 -514.89731 -25.828906 -45.668425 -28.815974 -3.0023174 -514.89731 0 1143700 -514.89742 -514.89742 -0.3628657 -0.12654782 -0.70340121 -0.25864808 -514.89742 0 1143800 -514.89742 -514.89742 -0.0020646196 0.29527481 0.015838424 -0.31730709 -514.89742 0 1143849 -514.89742 -514.89742 -0.0020784146 -0.031606651 0.0020305236 0.023340884 -514.89742 0 Loop time of 0.582645 on 1 procs for 310 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.89430959 -514.897423171 -514.897423171 Force two-norm initial, final = 0.727712 6.49826e-05 Force max component initial, final = 0.652349 2.49957e-05 Final line search alpha, max atom move = 1 2.49957e-05 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47579 | 0.47579 | 0.47579 | 0.0 | 81.66 Neigh | 0.050614 | 0.050614 | 0.050614 | 0.0 | 8.69 Comm | 0.015415 | 0.015415 | 0.015415 | 0.0 | 2.65 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 0.06 Other | | 0.04038 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27921 ave 27921 max 27921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27921 Ave neighs/atom = 240.698 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 : 1143849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143849 -514.77658 -514.77658 258.63835 -146.01798 123.55292 798.38012 -514.77658 0 1143900 -514.77936 -514.77936 -37.535943 103.0436 -12.886932 -202.7645 -514.77936 0 1144000 -514.77946 -514.77946 -2.420467 -7.6064931 -0.15626774 0.50135986 -514.77946 0 1144100 -514.77946 -514.77946 -2.8246183 -6.5451999 -0.21032437 -1.7183306 -514.77946 0 1144200 -514.77946 -514.77946 -0.89456606 -1.065313 -0.76880408 -0.84958105 -514.77946 0 1144300 -514.77946 -514.77946 0.056722077 0.17650713 -0.0057937097 -0.00054718818 -514.77946 0 1144400 -514.77946 -514.77946 0.034960028 0.06335534 0.063853651 -0.022328907 -514.77946 0 1144500 -514.77946 -514.77946 0.077898513 0.12627923 -0.058398299 0.16581461 -514.77946 0 1144600 -514.77946 -514.77946 -0.004937356 -0.0024258295 -0.026673669 0.014287431 -514.77946 0 1144700 -514.77946 -514.77946 -1.3168396e-06 2.7025065e-05 -3.0218969e-05 -7.5661588e-07 -514.77946 0 1144800 -514.77946 -514.77946 -1.2747027e-08 7.644073e-08 -9.7195319e-08 -1.7486493e-08 -514.77946 0 1144881 -514.77946 -514.77946 1.8264337e-08 2.7494736e-08 8.7489001e-10 2.6423383e-08 -514.77946 0 Loop time of 1.78972 on 1 procs for 1032 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.776582808 -514.779461761 -514.779461761 Force two-norm initial, final = 0.681276 3.13386e-11 Force max component initial, final = 0.631321 2.175e-11 Final line search alpha, max atom move = 1 2.175e-11 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5587 | 1.5587 | 1.5587 | 0.0 | 87.09 Neigh | 0.054504 | 0.054504 | 0.054504 | 0.0 | 3.05 Comm | 0.043798 | 0.043798 | 0.043798 | 0.0 | 2.45 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.0012064 | 0.0012064 | 0.0012064 | 0.0 | 0.07 Other | | 0.1312 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27921 ave 27921 max 27921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27921 Ave neighs/atom = 240.698 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 : 1144881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144881 -514.68367 -514.68367 250.92532 -55.829012 97.892072 710.7129 -514.68367 0 1144900 -514.68558 -514.68558 -55.811598 -5.1841261 -70.322739 -91.927928 -514.68558 0 1145000 -514.6859 -514.6859 -8.936344 4.2950544 -19.350638 -11.753448 -514.6859 0 1145100 -514.68591 -514.68591 -0.57020868 -3.2779233 2.3147961 -0.74749889 -514.68591 0 1145200 -514.68591 -514.68591 0.27164216 0.93638084 0.49121146 -0.61266584 -514.68591 0 1145300 -514.68591 -514.68591 -0.014894767 -0.011596097 -0.016291396 -0.016796809 -514.68591 0 1145400 -514.68591 -514.68591 -0.0049058446 0.0053645362 -0.008299663 -0.011782407 -514.68591 0 1145500 -514.68591 -514.68591 -2.0951693e-05 -6.0014917e-05 5.5743251e-05 -5.8583413e-05 -514.68591 0 1145588 -514.68591 -514.68591 7.548621e-07 1.0566638e-06 5.8370546e-07 6.2421709e-07 -514.68591 0 Loop time of 1.25605 on 1 procs for 707 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.6836696 -514.685912004 -514.685912004 Force two-norm initial, final = 0.595238 6.74587e-09 Force max component initial, final = 0.56219 1.57053e-09 Final line search alpha, max atom move = 1 1.57053e-09 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0844 | 1.0844 | 1.0844 | 0.0 | 86.34 Neigh | 0.048949 | 0.048949 | 0.048949 | 0.0 | 3.90 Comm | 0.03092 | 0.03092 | 0.03092 | 0.0 | 2.46 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 0.07 Other | | 0.09076 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27899 ave 27899 max 27899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27899 Ave neighs/atom = 240.509 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 : 1145588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145588 -514.61877 -514.61877 209.0283 -7.9174242 67.622849 567.37948 -514.61877 0 1145600 -514.61968 -514.61968 -61.333011 -73.263694 -198.92217 88.186826 -514.61968 0 1145700 -514.62014 -514.62014 -4.065918 -5.9653382 2.630154 -8.8625697 -514.62014 0 1145800 -514.62014 -514.62014 0.33577022 1.892494 -1.4122374 0.52705406 -514.62014 0 1145900 -514.62014 -514.62014 0.66977454 0.13695412 1.3431361 0.52923336 -514.62014 0 1146000 -514.62014 -514.62014 -0.0047777549 0.001307459 -0.016884448 0.0012437245 -514.62014 0 1146100 -514.62014 -514.62014 -0.14221937 -0.076114095 -0.30989074 -0.04065327 -514.62014 0 1146199 -514.62014 -514.62014 0.027353782 0.021309555 0.0290506 0.031701191 -514.62014 0 Loop time of 1.03967 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 = -514.618771494 -514.620139916 -514.620139916 Force two-norm initial, final = 0.470238 3.83815e-05 Force max component initial, final = 0.44896 2.50848e-05 Final line search alpha, max atom move = 1 2.50848e-05 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90025 | 0.90025 | 0.90025 | 0.0 | 86.59 Neigh | 0.039361 | 0.039361 | 0.039361 | 0.0 | 3.79 Comm | 0.025281 | 0.025281 | 0.025281 | 0.0 | 2.43 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00071621 | 0.00071621 | 0.00071621 | 0.0 | 0.07 Other | | 0.07394 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27891 ave 27891 max 27891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27891 Ave neighs/atom = 240.44 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 : 1146199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146199 -514.58302 -514.58302 143.42231 8.8508793 37.419986 383.99607 -514.58302 0 1146200 -514.58304 -514.58304 -85.962294 -119.65224 -111.11396 -27.120681 -514.58304 0 1146300 -514.58357 -514.58357 -0.017701519 0.27638957 -7.9186627 7.5891686 -514.58357 0 1146400 -514.58357 -514.58357 -4.9405004 -7.3384166 -0.36610415 -7.1169806 -514.58357 0 1146500 -514.58357 -514.58357 -0.41301609 -0.50560123 -0.35215216 -0.38129488 -514.58357 0 1146600 -514.58357 -514.58357 -0.012700037 -0.014241497 -0.010912656 -0.012945957 -514.58357 0 1146700 -514.58357 -514.58357 -3.0696238e-05 0.0016687889 0.0024563156 -0.0042171932 -514.58357 0 1146707 -514.58357 -514.58357 3.9036716e-06 -5.2658372e-05 0.00013463033 -7.0260945e-05 -514.58357 0 Loop time of 0.929742 on 1 procs for 508 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.583016645 -514.583573984 -514.583573984 Force two-norm initial, final = 0.314835 3.50376e-07 Force max component initial, final = 0.303936 1.11538e-07 Final line search alpha, max atom move = 1 1.11538e-07 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79178 | 0.79178 | 0.79178 | 0.0 | 85.16 Neigh | 0.04756 | 0.04756 | 0.04756 | 0.0 | 5.12 Comm | 0.023249 | 0.023249 | 0.023249 | 0.0 | 2.50 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00075746 | 0.00075746 | 0.00075746 | 0.0 | 0.08 Other | | 0.06624 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27905 ave 27905 max 27905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27905 Ave neighs/atom = 240.56 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 : 1146707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146707 -514.5764 -514.5764 69.203004 16.841079 10.78444 179.98349 -514.5764 0 1146800 -514.57648 -514.57648 2.1676346 2.2551468 2.583202 1.6645548 -514.57648 0 1146900 -514.57648 -514.57648 0.85606537 0.7927332 0.61442233 1.1610406 -514.57648 0 1147000 -514.57648 -514.57648 0.40480536 1.217778 -0.089552669 0.086190731 -514.57648 0 1147100 -514.57648 -514.57648 -0.050531041 0.03790789 -0.048892501 -0.14060851 -514.57648 0 1147200 -514.57648 -514.57648 -0.0003252705 -0.002405943 0.00034024142 0.0010898901 -514.57648 0 1147300 -514.57648 -514.57648 -2.4905131e-05 -4.415652e-05 -1.9382754e-06 -2.8620598e-05 -514.57648 0 1147382 -514.57648 -514.57648 9.4997358e-08 7.6802371e-06 4.2601605e-07 -7.8212611e-06 -514.57648 0 Loop time of 1.13897 on 1 procs for 675 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.576396021 -514.576483492 -514.576483492 Force two-norm initial, final = 0.145541 1.12701e-08 Force max component initial, final = 0.142485 6.19174e-09 Final line search alpha, max atom move = 1 6.19174e-09 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0137 | 1.0137 | 1.0137 | 0.0 | 89.00 Neigh | 0.015119 | 0.015119 | 0.015119 | 0.0 | 1.33 Comm | 0.026613 | 0.026613 | 0.026613 | 0.0 | 2.34 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.07 Other | | 0.08266 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27903 ave 27903 max 27903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27903 Ave neighs/atom = 240.543 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 : 1147382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147382 -514.59844 -514.59844 -10.44054 17.407165 -14.395895 -34.33289 -514.59844 0 1147400 -514.59853 -514.59853 5.0198857 -1.4939617 8.8376684 7.7159505 -514.59853 0 1147500 -514.59854 -514.59854 3.4161667 1.7484934 4.3514043 4.1486024 -514.59854 0 1147600 -514.59854 -514.59854 0.55274505 0.15388608 0.92639037 0.5779587 -514.59854 0 1147700 -514.59854 -514.59854 0.41051631 -0.15064296 0.70896115 0.67323074 -514.59854 0 1147800 -514.59854 -514.59854 0.066665649 0.11143067 0.13814612 -0.049579844 -514.59854 0 1147900 -514.59854 -514.59854 0.00084261072 0.0017356899 -0.00021777804 0.0010099204 -514.59854 0 1147933 -514.59854 -514.59854 -0.00035394599 0.00029378611 -0.00047166094 -0.00088396312 -514.59854 0 Loop time of 0.935567 on 1 procs for 551 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.598441457 -514.598536724 -514.598536724 Force two-norm initial, final = 0.0558741 2.2418e-06 Force max component initial, final = 0.027182 6.99843e-07 Final line search alpha, max atom move = 1 6.99843e-07 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83532 | 0.83532 | 0.83532 | 0.0 | 89.28 Neigh | 0.0092864 | 0.0092864 | 0.0092864 | 0.0 | 0.99 Comm | 0.021781 | 0.021781 | 0.021781 | 0.0 | 2.33 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.07 Other | | 0.06838 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27905 ave 27905 max 27905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27905 Ave neighs/atom = 240.56 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 : 1147933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147933 -514.64846 -514.64846 -95.887365 7.0383226 -42.084034 -252.61638 -514.64846 0 1148000 -514.64904 -514.64904 12.431912 -2.7522998 2.413512 37.634522 -514.64904 0 1148100 -514.64905 -514.64905 -0.10894171 -0.068660861 -0.74133777 0.4831735 -514.64905 0 1148200 -514.64905 -514.64905 -0.049086005 -0.079704602 -0.021058844 -0.04649457 -514.64905 0 1148300 -514.64905 -514.64905 -0.032111335 -0.028599361 -0.035060946 -0.032673698 -514.64905 0 1148345 -514.64905 -514.64905 -0.00062785914 -0.00063463517 -0.00062743056 -0.00062151169 -514.64905 0 Loop time of 0.695026 on 1 procs for 412 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.648461186 -514.649050271 -514.649050271 Force two-norm initial, final = 0.225807 1.08392e-06 Force max component initial, final = 0.199993 5.02363e-07 Final line search alpha, max atom move = 1 5.02363e-07 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60744 | 0.60744 | 0.60744 | 0.0 | 87.40 Neigh | 0.021017 | 0.021017 | 0.021017 | 0.0 | 3.02 Comm | 0.01661 | 0.01661 | 0.01661 | 0.0 | 2.39 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.06 Other | | 0.04944 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27929 ave 27929 max 27929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27929 Ave neighs/atom = 240.767 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 : 1148345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148345 -514.72551 -514.72551 -171.88718 12.251264 -70.759901 -457.15292 -514.72551 0 1148400 -514.72685 -514.72685 16.044046 -3.7612088 50.052699 1.8406489 -514.72685 0 1148500 -514.72693 -514.72693 5.6444107 9.0095794 3.8197698 4.103883 -514.72693 0 1148600 -514.72693 -514.72693 0.62401157 0.68720419 0.64208451 0.54274601 -514.72693 0 1148700 -514.72693 -514.72693 -0.50518824 -0.54102034 -0.46348802 -0.51105638 -514.72693 0 1148800 -514.72693 -514.72693 -0.002724084 -0.0030243632 -0.0029273306 -0.0022205582 -514.72693 0 1148858 -514.72693 -514.72693 0.00061993365 0.0011448474 -0.00097336111 0.0016883147 -514.72693 0 Loop time of 0.882826 on 1 procs for 513 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.725510482 -514.726932801 -514.726932801 Force two-norm initial, final = 0.395392 1.79503e-06 Force max component initial, final = 0.361865 1.33638e-06 Final line search alpha, max atom move = 1 1.33638e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75513 | 0.75513 | 0.75513 | 0.0 | 85.54 Neigh | 0.043874 | 0.043874 | 0.043874 | 0.0 | 4.97 Comm | 0.021943 | 0.021943 | 0.021943 | 0.0 | 2.49 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 0.06 Other | | 0.06121 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27937 ave 27937 max 27937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27937 Ave neighs/atom = 240.836 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1148858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148858 -514.82777 -514.82777 -221.78193 58.171462 -97.262283 -626.25496 -514.82777 0 1148900 -514.82994 -514.82994 15.008527 11.011138 25.501635 8.5128082 -514.82994 0 1149000 -514.83007 -514.83007 -0.45357819 3.0516793 -3.3344683 -1.0779455 -514.83007 0 1149100 -514.83007 -514.83007 -0.29399799 -0.99119669 0.37784431 -0.26864159 -514.83007 0 1149200 -514.83008 -514.83008 -0.68848263 -0.11934971 -1.5926664 -0.35343175 -514.83008 0 1149300 -514.83008 -514.83008 0.004920628 0.00095147625 0.0050055038 0.0088049038 -514.83008 0 1149400 -514.83008 -514.83008 0.00055258874 0.00068337422 0.00036239473 0.00061199725 -514.83008 0 1149431 -514.83008 -514.83008 -9.6665792e-05 -0.00037497009 -0.00011250255 0.00019747527 -514.83008 0 Loop time of 1.02635 on 1 procs for 573 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.827772469 -514.830075138 -514.830075138 Force two-norm initial, final = 0.537754 3.49907e-07 Force max component initial, final = 0.495595 2.96643e-07 Final line search alpha, max atom move = 1 2.96643e-07 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88711 | 0.88711 | 0.88711 | 0.0 | 86.43 Neigh | 0.040231 | 0.040231 | 0.040231 | 0.0 | 3.92 Comm | 0.025159 | 0.025159 | 0.025159 | 0.0 | 2.45 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.07 Other | | 0.07301 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27950 ave 27950 max 27950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27950 Ave neighs/atom = 240.948 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 : 1149431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149431 -514.95154 -514.95154 -242.05102 137.48145 -118.33541 -745.29909 -514.95154 0 1149500 -514.95442 -514.95442 -6.0264326 -35.046788 7.8783737 9.0891166 -514.95442 0 1149600 -514.95448 -514.95448 -1.7476136 -0.54138482 -3.0988984 -1.6025577 -514.95448 0 1149700 -514.95448 -514.95448 -0.2016516 -0.58525494 0.12724973 -0.1469496 -514.95448 0 1149800 -514.95448 -514.95448 -0.00021813446 0.00084503174 -0.0010678884 -0.00043154668 -514.95448 0 1149900 -514.95448 -514.95448 -3.2710978e-08 2.2762872e-07 -2.7918408e-07 -4.6577583e-08 -514.95448 0 1150000 -514.95448 -514.95448 -6.8935408e-09 -1.765581e-08 -2.5069414e-08 2.2044602e-08 -514.95448 0 1150011 -514.95448 -514.95448 6.3969791e-09 1.1148107e-08 1.2955639e-08 -4.912809e-09 -514.95448 0 Loop time of 1.03035 on 1 procs for 580 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.951539808 -514.954482672 -514.954482672 Force two-norm initial, final = 0.643827 2.73465e-11 Force max component initial, final = 0.58962 1.02464e-11 Final line search alpha, max atom move = 1 1.02464e-11 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8803 | 0.8803 | 0.8803 | 0.0 | 85.44 Neigh | 0.051419 | 0.051419 | 0.051419 | 0.0 | 4.99 Comm | 0.025617 | 0.025617 | 0.025617 | 0.0 | 2.49 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 0.06 Other | | 0.07221 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27959 ave 27959 max 27959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27959 Ave neighs/atom = 241.026 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 : 1150011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150011 -515.0904 -515.0904 -236.61651 228.98225 -132.07945 -806.75233 -515.0904 0 1150100 -515.09353 -515.09353 22.926393 39.49335 5.2882151 23.997615 -515.09353 0 1150200 -515.09357 -515.09357 -1.5561323 0.45425299 -4.1600333 -0.96261668 -515.09357 0 1150300 -515.09357 -515.09357 -0.10303218 -0.17104564 -0.08101338 -0.057037518 -515.09357 0 1150400 -515.09357 -515.09357 -0.10464628 -0.10271558 -0.25691893 0.04569568 -515.09357 0 1150500 -515.09357 -515.09357 -6.4694716e-06 -6.2300563e-05 2.3616529e-05 1.9275619e-05 -515.09357 0 1150547 -515.09357 -515.09357 0.00014970253 0.00011034242 0.00017894223 0.00015982294 -515.09357 0 Loop time of 0.972806 on 1 procs for 536 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.090397839 -515.093573657 -515.093573657 Force two-norm initial, final = 0.708729 2.09163e-07 Force max component initial, final = 0.638032 1.41483e-07 Final line search alpha, max atom move = 1 1.41483e-07 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82921 | 0.82921 | 0.82921 | 0.0 | 85.24 Neigh | 0.050282 | 0.050282 | 0.050282 | 0.0 | 5.17 Comm | 0.024231 | 0.024231 | 0.024231 | 0.0 | 2.49 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.06 Other | | 0.06832 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27955 ave 27955 max 27955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27955 Ave neighs/atom = 240.991 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 : 1150547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150547 -515.23531 -515.23531 -212.88031 312.39097 -138.25095 -812.78093 -515.23531 0 1150600 -515.23816 -515.23816 -98.985221 -156.32075 -66.909919 -73.724991 -515.23816 0 1150700 -515.2383 -515.2383 -13.995721 -15.744667 -8.575936 -17.66656 -515.2383 0 1150800 -515.2383 -515.2383 -1.8572545 -2.2493723 -0.77257443 -2.5498168 -515.2383 0 1150900 -515.2383 -515.2383 -0.019182898 -0.89812752 1.9787558 -1.1381769 -515.2383 0 1151000 -515.2383 -515.2383 0.008485507 -0.0113482 -0.055858485 0.092663206 -515.2383 0 1151100 -515.2383 -515.2383 0.019175173 0.014488749 0.029273643 0.013763128 -515.2383 0 1151200 -515.2383 -515.2383 0.0064450359 0.0032159766 0.011263636 0.004855495 -515.2383 0 1151300 -515.2383 -515.2383 8.4273218e-06 1.6342437e-05 1.5907168e-05 -6.9676401e-06 -515.2383 0 1151394 -515.2383 -515.2383 5.7604155e-09 -1.0164872e-08 -8.9995446e-09 3.6445663e-08 -515.2383 0 Loop time of 1.4725 on 1 procs for 847 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.235309156 -515.238299179 -515.238299179 Force two-norm initial, final = 0.731976 4.21808e-11 Force max component initial, final = 0.642606 2.88179e-11 Final line search alpha, max atom move = 1 2.88179e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2636 | 1.2636 | 1.2636 | 0.0 | 85.82 Neigh | 0.068185 | 0.068185 | 0.068185 | 0.0 | 4.63 Comm | 0.036932 | 0.036932 | 0.036932 | 0.0 | 2.51 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.01 Modify | 0.0009532 | 0.0009532 | 0.0009532 | 0.0 | 0.06 Other | | 0.1026 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27947 ave 27947 max 27947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27947 Ave neighs/atom = 240.922 Neighbor list builds = 97 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1151394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151394 -515.37543 -515.37543 -177.70463 367.75305 -134.61108 -766.25586 -515.37543 0 1151400 -515.37698 -515.37698 -66.137051 -58.575585 -180.59786 40.762289 -515.37698 0 1151500 -515.37789 -515.37789 -2.1917114 -9.1826786 7.0155261 -4.4079817 -515.37789 0 1151600 -515.37789 -515.37789 1.5369177 5.1999333 -1.70315 1.1139699 -515.37789 0 1151700 -515.37789 -515.37789 -0.015122597 -0.59749695 0.0044564466 0.54767271 -515.37789 0 1151800 -515.37789 -515.37789 0.0031189723 -0.034154877 0.10406739 -0.060555593 -515.37789 0 1151900 -515.37789 -515.37789 8.1019736e-06 -0.00015925256 6.1202816e-05 0.00012235567 -515.37789 0 1152000 -515.37789 -515.37789 3.071677e-06 3.7241681e-06 3.07541e-06 2.415453e-06 -515.37789 0 1152100 -515.37789 -515.37789 1.2590851e-10 1.9336192e-09 -2.2205452e-09 6.6465154e-10 -515.37789 0 1152176 -515.37789 -515.37789 -1.1366981e-08 -1.6076826e-08 -4.5808238e-09 -1.3443292e-08 -515.37789 0 Loop time of 1.35784 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 = -515.375425176 -515.377891453 -515.377891453 Force two-norm initial, final = 0.710326 1.84791e-11 Force max component initial, final = 0.605665 1.27022e-11 Final line search alpha, max atom move = 1 1.27022e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2032 | 1.2032 | 1.2032 | 0.0 | 88.61 Neigh | 0.022567 | 0.022567 | 0.022567 | 0.0 | 1.66 Comm | 0.031585 | 0.031585 | 0.031585 | 0.0 | 2.33 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.02 Modify | 0.00089645 | 0.00089645 | 0.00089645 | 0.0 | 0.07 Other | | 0.09935 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27941 ave 27941 max 27941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27941 Ave neighs/atom = 240.871 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 : 1152176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152176 -515.49918 -515.49918 -136.32595 379.31205 -119.49868 -668.79122 -515.49918 0 1152200 -515.50064 -515.50064 189.9611 141.79675 181.02614 247.06041 -515.50064 0 1152300 -515.5009 -515.5009 0.63516263 -21.773321 5.4951699 18.183639 -515.5009 0 1152400 -515.50091 -515.50091 1.043125 2.8225767 -2.9214299 3.2282284 -515.50091 0 1152500 -515.50092 -515.50092 2.0347187 -1.6243079 3.7844864 3.9439777 -515.50092 0 1152600 -515.50092 -515.50092 0.078933511 -0.013791978 -0.2391436 0.48973611 -515.50092 0 1152700 -515.50092 -515.50092 0.02273184 0.053630157 0.042794301 -0.028228938 -515.50092 0 1152800 -515.50092 -515.50092 0.0031050017 0.054529297 0.001563503 -0.046777795 -515.50092 0 1152836 -515.50092 -515.50092 -0.0079109918 -0.0066838201 -0.0058639059 -0.011185249 -515.50092 0 Loop time of 1.25162 on 1 procs for 660 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.499175321 -515.500915985 -515.500915985 Force two-norm initial, final = 0.638591 1.69772e-05 Force max component initial, final = 0.528518 8.84044e-06 Final line search alpha, max atom move = 1 8.84044e-06 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0399 | 1.0399 | 1.0399 | 0.0 | 83.09 Neigh | 0.091486 | 0.091486 | 0.091486 | 0.0 | 7.31 Comm | 0.032262 | 0.032262 | 0.032262 | 0.0 | 2.58 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00079656 | 0.00079656 | 0.00079656 | 0.0 | 0.06 Other | | 0.08698 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27933 ave 27933 max 27933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27933 Ave neighs/atom = 240.802 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 : 1152836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152836 -515.59561 -515.59561 -97.752698 333.31497 -97.467227 -529.10583 -515.59561 0 1152900 -515.59659 -515.59659 35.109135 22.49014 23.120274 59.716991 -515.59659 0 1153000 -515.59661 -515.59661 0.23668286 -2.9287517 0.78141878 2.8573815 -515.59661 0 1153100 -515.59661 -515.59661 0.022461366 -0.15427107 -0.12648716 0.34814233 -515.59661 0 1153200 -515.59661 -515.59661 -0.17887388 -0.15026503 -0.18157455 -0.20478205 -515.59661 0 1153300 -515.59661 -515.59661 -0.0089192498 0.0031472631 0.0042354651 -0.034140478 -515.59661 0 1153400 -515.59661 -515.59661 -1.6430609e-05 -8.2184497e-05 5.8610387e-05 -2.5717715e-05 -515.59661 0 1153500 -515.59661 -515.59661 -5.1017775e-09 -3.1395941e-08 -1.9738848e-08 3.5829456e-08 -515.59661 0 1153539 -515.59661 -515.59661 1.5411392e-11 -1.839504e-09 4.3193689e-11 1.8425445e-09 -515.59661 0 Loop time of 1.22956 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 = -515.595612247 -515.596609273 -515.596609273 Force two-norm initial, final = 0.516464 6.71039e-12 Force max component initial, final = 0.418067 1.71159e-12 Final line search alpha, max atom move = 1 1.71159e-12 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0831 | 1.0831 | 1.0831 | 0.0 | 88.09 Neigh | 0.027027 | 0.027027 | 0.027027 | 0.0 | 2.20 Comm | 0.029004 | 0.029004 | 0.029004 | 0.0 | 2.36 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.02 Modify | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.07 Other | | 0.08943 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27940 ave 27940 max 27940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27940 Ave neighs/atom = 240.862 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 : 1153539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153539 -515.65585 -515.65585 -65.754361 231.46568 -71.102669 -357.62609 -515.65585 0 1153600 -515.65622 -515.65622 -1.9643516 -12.55003 8.6646016 -2.0076261 -515.65622 0 1153700 -515.65625 -515.65625 0.39268686 0.15345563 -0.10652006 1.131125 -515.65625 0 1153800 -515.65625 -515.65625 0.13616567 0.14826402 0.10994579 0.1502872 -515.65625 0 1153900 -515.65625 -515.65625 0.0010535542 0.0025953564 0.0023827051 -0.0018173991 -515.65625 0 1154000 -515.65625 -515.65625 8.8730926e-07 5.1760581e-06 4.508863e-06 -7.0229933e-06 -515.65625 0 1154100 -515.65625 -515.65625 1.6925011e-09 2.0943246e-09 4.6059806e-10 2.5225805e-09 -515.65625 0 1154144 -515.65625 -515.65625 2.2836493e-08 2.3342919e-08 2.7479909e-08 1.7686651e-08 -515.65625 0 Loop time of 1.06158 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 = -515.655850585 -515.656248915 -515.656248915 Force two-norm initial, final = 0.350135 3.5105e-11 Force max component initial, final = 0.282545 2.17105e-11 Final line search alpha, max atom move = 1 2.17105e-11 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92344 | 0.92344 | 0.92344 | 0.0 | 86.99 Neigh | 0.035734 | 0.035734 | 0.035734 | 0.0 | 3.37 Comm | 0.025606 | 0.025606 | 0.025606 | 0.0 | 2.41 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.06 Other | | 0.07595 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27941 ave 27941 max 27941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27941 Ave neighs/atom = 240.871 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 : 1154144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154144 -515.6741 -515.6741 -37.922053 90.36876 -39.957904 -164.17702 -515.6741 0 1154200 -515.67416 -515.67416 -3.5346371 2.7473167 -4.896172 -8.455056 -515.67416 0 1154300 -515.67417 -515.67417 0.72255408 2.7592665 0.68482583 -1.2764301 -515.67417 0 1154400 -515.67417 -515.67417 0.60191545 -0.63172187 1.7582116 0.67925662 -515.67417 0 1154500 -515.67417 -515.67417 -0.20164598 0.5382006 0.90502315 -2.0481617 -515.67417 0 1154600 -515.67417 -515.67417 -0.0059341604 -0.0072983937 -0.012036683 0.0015325959 -515.67417 0 1154700 -515.67417 -515.67417 -0.00015980625 -0.00024230365 -7.4105489e-05 -0.00016300962 -515.67417 0 1154800 -515.67417 -515.67417 -2.3810787e-07 2.8230205e-07 -1.1277111e-07 -8.8385454e-07 -515.67417 0 1154900 -515.67417 -515.67417 -1.0692402e-08 5.9476889e-09 -1.0753518e-08 -2.7271376e-08 -515.67417 0 1154957 -515.67417 -515.67417 -3.1651618e-08 -2.1232878e-08 -3.3795981e-08 -3.9925995e-08 -515.67417 0 Loop time of 1.42118 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 = -515.674103604 -515.674167321 -515.674167321 Force two-norm initial, final = 0.153778 4.52048e-11 Force max component initial, final = 0.129701 3.15429e-11 Final line search alpha, max atom move = 1 3.15429e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.26 | 1.26 | 1.26 | 0.0 | 88.66 Neigh | 0.022202 | 0.022202 | 0.022202 | 0.0 | 1.56 Comm | 0.033318 | 0.033318 | 0.033318 | 0.0 | 2.34 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.02 Modify | 0.00096917 | 0.00096917 | 0.00096917 | 0.0 | 0.07 Other | | 0.1045 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27932 ave 27932 max 27932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27932 Ave neighs/atom = 240.793 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 : 1154957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154957 -515.64834 -515.64834 -11.358348 -67.877756 -5.3108693 39.113581 -515.64834 0 1155000 -515.6484 -515.6484 -11.735963 -4.5959128 -18.383002 -12.228976 -515.6484 0 1155100 -515.6484 -515.6484 -0.66182411 -0.83287214 -0.65831186 -0.49428833 -515.6484 0 1155200 -515.6484 -515.6484 -0.004761548 0.0018120925 -0.01137701 -0.0047197267 -515.6484 0 1155300 -515.6484 -515.6484 -3.4626303e-06 2.3367686e-06 -2.6986464e-06 -1.0026013e-05 -515.6484 0 1155400 -515.6484 -515.6484 3.5606084e-08 1.6506192e-08 3.0412554e-08 5.9899504e-08 -515.6484 0 1155420 -515.6484 -515.6484 1.0358174e-08 -5.3341467e-10 2.3694543e-08 7.9133923e-09 -515.6484 0 Loop time of 0.778521 on 1 procs for 463 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.648342095 -515.648401698 -515.648401698 Force two-norm initial, final = 0.0746284 2.86082e-11 Force max component initial, final = 0.0536223 1.87181e-11 Final line search alpha, max atom move = 1 1.87181e-11 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69888 | 0.69888 | 0.69888 | 0.0 | 89.77 Neigh | 0.0045369 | 0.0045369 | 0.0045369 | 0.0 | 0.58 Comm | 0.017929 | 0.017929 | 0.017929 | 0.0 | 2.30 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 0.07 Other | | 0.0565 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27932 ave 27932 max 27932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27932 Ave neighs/atom = 240.793 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1155420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155420 -515.58052 -515.58052 16.108681 -219.54546 30.172311 237.6992 -515.58052 0 1155500 -515.5809 -515.5809 -12.146671 -2.4192057 -12.729558 -21.29125 -515.5809 0 1155600 -515.5809 -515.5809 -0.70667466 -1.315376 -0.88564642 0.080998394 -515.5809 0 1155700 -515.5809 -515.5809 -0.060290506 0.62193327 -0.65824069 -0.14456409 -515.5809 0 1155800 -515.5809 -515.5809 0.47696716 0.51019562 1.029305 -0.10859915 -515.5809 0 1155900 -515.5809 -515.5809 -0.00057317774 4.7005001e-05 0.00064555544 -0.0024120936 -515.5809 0 1155996 -515.5809 -515.5809 9.6874021e-06 -0.00087682441 0.0010088329 -0.00010294625 -515.5809 0 Loop time of 1.02346 on 1 procs for 576 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.580519107 -515.580903059 -515.580903059 Force two-norm initial, final = 0.273624 1.06178e-06 Force max component initial, final = 0.187778 7.96952e-07 Final line search alpha, max atom move = 1 7.96952e-07 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89647 | 0.89647 | 0.89647 | 0.0 | 87.59 Neigh | 0.027367 | 0.027367 | 0.027367 | 0.0 | 2.67 Comm | 0.024402 | 0.024402 | 0.024402 | 0.0 | 2.38 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.07 Other | | 0.07435 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27937 ave 27937 max 27937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27937 Ave neighs/atom = 240.836 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 : 1155996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155996 -515.47631 -515.47631 47.171281 -341.45074 64.015872 418.94871 -515.47631 0 1156000 -515.47694 -515.47694 301.69332 403.62186 -87.124666 588.58278 -515.47694 0 1156100 -515.47728 -515.47728 -5.752245 3.4282062 -0.051067441 -20.633874 -515.47728 0 1156200 -515.47728 -515.47728 -1.3592311 -3.6717423 -0.97987167 0.57392075 -515.47728 0 1156300 -515.47728 -515.47728 -0.50410198 -0.02645683 -1.0842784 -0.40157074 -515.47728 0 1156400 -515.47728 -515.47728 -0.053555847 -0.026559998 -0.094150296 -0.039957247 -515.47728 0 1156500 -515.47728 -515.47728 -0.00014030261 -0.00018211473 -0.00020752916 -3.1263933e-05 -515.47728 0 1156552 -515.47728 -515.47728 -0.00065325722 -0.00047677453 -0.00086171732 -0.00062127982 -515.47728 0 Loop time of 0.958574 on 1 procs for 556 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.476310727 -515.477277602 -515.477277602 Force two-norm initial, final = 0.453484 9.36906e-07 Force max component initial, final = 0.330974 6.80766e-07 Final line search alpha, max atom move = 1 6.80766e-07 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83331 | 0.83331 | 0.83331 | 0.0 | 86.93 Neigh | 0.033466 | 0.033466 | 0.033466 | 0.0 | 3.49 Comm | 0.023246 | 0.023246 | 0.023246 | 0.0 | 2.43 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.07 Other | | 0.06771 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27933 ave 27933 max 27933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27933 Ave neighs/atom = 240.802 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 : 1156552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156552 -515.34447 -515.34447 86.209242 -412.61767 95.252488 575.99291 -515.34447 0 1156600 -515.34612 -515.34612 -7.8022787 -15.444763 -5.1424665 -2.8196065 -515.34612 0 1156700 -515.34617 -515.34617 0.81037762 0.79111358 0.82543487 0.8145844 -515.34617 0 1156800 -515.34617 -515.34617 -0.23378915 -0.22756933 -0.42088134 -0.052916787 -515.34617 0 1156900 -515.34617 -515.34617 -0.01451512 0.042982044 -0.023163158 -0.063364245 -515.34617 0 1157000 -515.34617 -515.34617 -5.606724e-05 -5.9042085e-05 -4.3937959e-05 -6.5221675e-05 -515.34617 0 1157100 -515.34617 -515.34617 3.2917744e-09 -7.8959522e-09 -6.0177834e-09 2.3789059e-08 -515.34617 0 1157137 -515.34617 -515.34617 7.5555229e-09 -8.9143322e-09 1.1628944e-09 3.0418007e-08 -515.34617 0 Loop time of 1.02173 on 1 procs for 585 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.34447127 -515.346169555 -515.346169555 Force two-norm initial, final = 0.594611 2.55593e-11 Force max component initial, final = 0.455073 2.40292e-11 Final line search alpha, max atom move = 1 2.40292e-11 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89352 | 0.89352 | 0.89352 | 0.0 | 87.45 Neigh | 0.029077 | 0.029077 | 0.029077 | 0.0 | 2.85 Comm | 0.024666 | 0.024666 | 0.024666 | 0.0 | 2.41 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.07 Other | | 0.07356 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27929 ave 27929 max 27929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27929 Ave neighs/atom = 240.767 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1157137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157137 -515.19592 -515.19592 134.28236 -422.47952 120.44501 704.88159 -515.19592 0 1157200 -515.19826 -515.19826 -38.852417 -40.837504 -1.4851487 -74.234599 -515.19826 0 1157300 -515.19837 -515.19837 -0.69442672 -0.38035449 -2.5241846 0.82125895 -515.19837 0 1157400 -515.19837 -515.19837 0.97529025 -0.10291711 1.9635395 1.0652484 -515.19837 0 1157500 -515.19837 -515.19837 0.0068221634 0.047478453 -0.0075857606 -0.019426203 -515.19837 0 1157600 -515.19837 -515.19837 0.00016860354 0.0075618379 0.0005970946 -0.0076531219 -515.19837 0 1157700 -515.19837 -515.19837 0.00074552666 0.0031476717 -0.00056080648 -0.00035028527 -515.19837 0 1157800 -515.19837 -515.19837 4.8037868e-06 5.3194352e-06 -1.3819304e-05 2.2911229e-05 -515.19837 0 1157900 -515.19837 -515.19837 -7.8321152e-07 -8.341946e-07 -6.6519862e-07 -8.5024136e-07 -515.19837 0 1158000 -515.19837 -515.19837 4.0463275e-09 1.7005353e-09 6.0857992e-09 4.3526479e-09 -515.19837 0 1158009 -515.19837 -515.19837 -7.3559583e-10 -2.2733157e-10 -3.5381614e-10 -1.6256398e-09 -515.19837 0 Loop time of 1.52736 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 = -515.195920706 -515.19837181 -515.19837181 Force two-norm initial, final = 0.69122 2.94653e-12 Force max component initial, final = 0.556971 1.28436e-12 Final line search alpha, max atom move = 1 1.28436e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3056 | 1.3056 | 1.3056 | 0.0 | 85.48 Neigh | 0.076534 | 0.076534 | 0.076534 | 0.0 | 5.01 Comm | 0.037835 | 0.037835 | 0.037835 | 0.0 | 2.48 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.00095201 | 0.00095201 | 0.00095201 | 0.0 | 0.06 Other | | 0.1062 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27937 ave 27937 max 27937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27937 Ave neighs/atom = 240.836 Neighbor list builds = 107 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1158009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158009 -515.04256 -515.04256 186.72187 -375.20146 133.17854 802.18854 -515.04256 0 1158100 -515.04564 -515.04564 -11.059116 4.296567 -17.909227 -19.564689 -515.04564 0 1158200 -515.04565 -515.04565 -1.145798 -0.55437854 -1.5515029 -1.3315126 -515.04565 0 1158300 -515.04565 -515.04565 -0.044605066 -0.047867031 -0.049700642 -0.036247525 -515.04565 0 1158400 -515.04565 -515.04565 -5.145784e-05 -4.253165e-05 -9.5014031e-05 -1.6827839e-05 -515.04565 0 1158427 -515.04565 -515.04565 2.4839002e-07 -4.8920674e-06 -2.3140316e-06 7.951269e-06 -515.04565 0 Loop time of 0.731813 on 1 procs for 418 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 = -515.042555521 -515.045645701 -515.045645701 Force two-norm initial, final = 0.745793 1.57778e-08 Force max component initial, final = 0.633976 6.2833e-09 Final line search alpha, max atom move = 1 6.2833e-09 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62956 | 0.62956 | 0.62956 | 0.0 | 86.03 Neigh | 0.031691 | 0.031691 | 0.031691 | 0.0 | 4.33 Comm | 0.01824 | 0.01824 | 0.01824 | 0.0 | 2.49 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.06 Other | | 0.05169 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27939 ave 27939 max 27939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27939 Ave neighs/atom = 240.853 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 : 1158427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158427 -514.89593 -514.89593 234.35645 -285.3308 132.67039 855.72977 -514.89593 0 1158500 -514.89934 -514.89934 67.029843 212.40169 -2.421025 -8.8911369 -514.89934 0 1158600 -514.89938 -514.89938 0.46162485 1.5598559 0.090791657 -0.26577301 -514.89938 0 1158700 -514.89938 -514.89938 -0.89438946 -1.3821603 -0.90557701 -0.39543104 -514.89938 0 1158800 -514.89938 -514.89938 0.27378883 0.36297143 2.512503 -2.054108 -514.89938 0 1158900 -514.89938 -514.89938 0.023389438 0.012956063 0.026849827 0.030362424 -514.89938 0 1159000 -514.89938 -514.89938 0.00063825435 -0.00081821415 0.0011328529 0.0016001243 -514.89938 0 1159100 -514.89938 -514.89938 4.5072806e-06 -9.8736091e-05 4.2253308e-05 7.0004625e-05 -514.89938 0 1159200 -514.89938 -514.89938 5.7609213e-08 6.6268561e-08 5.8811993e-08 4.7747086e-08 -514.89938 0 1159206 -514.89938 -514.89938 2.1270107e-08 2.0200415e-08 2.2695789e-08 2.0914116e-08 -514.89938 0 Loop time of 1.38825 on 1 procs for 779 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.89592883 -514.899381178 -514.899381178 Force two-norm initial, final = 0.759167 5.02044e-11 Force max component initial, final = 0.67646 1.79459e-11 Final line search alpha, max atom move = 1 1.79459e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1916 | 1.1916 | 1.1916 | 0.0 | 85.83 Neigh | 0.061256 | 0.061256 | 0.061256 | 0.0 | 4.41 Comm | 0.034764 | 0.034764 | 0.034764 | 0.0 | 2.50 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.01 Modify | 0.00091958 | 0.00091958 | 0.00091958 | 0.0 | 0.07 Other | | 0.09954 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27927 ave 27927 max 27927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27927 Ave neighs/atom = 240.75 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1159206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159206 -514.76585 -514.76585 264.89893 -176.74407 120.94219 850.49866 -514.76585 0 1159300 -514.76922 -514.76922 9.6486308 3.4124468 19.800887 5.7325589 -514.76922 0 1159400 -514.76924 -514.76924 -1.2796843 -0.26361264 -1.8837345 -1.6917057 -514.76924 0 1159500 -514.76924 -514.76924 0.099560302 1.0929775 0.92204483 -1.7163414 -514.76924 0 1159600 -514.76924 -514.76924 0.04172464 -1.2142885 0.31058345 1.028879 -514.76924 0 1159700 -514.76924 -514.76924 -0.035216072 -0.05180589 0.0026607344 -0.05650306 -514.76924 0 1159778 -514.76924 -514.76924 -0.00084215498 1.7769558e-05 -0.0019974554 -0.00054677915 -514.76924 0 Loop time of 0.997506 on 1 procs for 572 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.765851697 -514.769237186 -514.769237186 Force two-norm initial, final = 0.729417 2.51221e-06 Force max component initial, final = 0.672539 1.58003e-06 Final line search alpha, max atom move = 1 1.58003e-06 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86363 | 0.86363 | 0.86363 | 0.0 | 86.58 Neigh | 0.037457 | 0.037457 | 0.037457 | 0.0 | 3.76 Comm | 0.024356 | 0.024356 | 0.024356 | 0.0 | 2.44 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.01 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.06 Other | | 0.07129 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27931 ave 27931 max 27931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27931 Ave neighs/atom = 240.784 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 : 1159778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159778 -514.65934 -514.65934 269.84015 -74.853339 101.01078 783.36301 -514.65934 0 1159800 -514.66184 -514.66184 -51.191566 -107.3735 58.022674 -104.22388 -514.66184 0 1159900 -514.66219 -514.66219 -0.76765808 -3.9864677 7.565719 -5.8822256 -514.66219 0 1160000 -514.6622 -514.6622 3.5292979 4.6276284 0.27934299 5.6809223 -514.6622 0 1160100 -514.6622 -514.6622 -1.4810791 -1.1561278 -0.33600992 -2.9510997 -514.6622 0 1160200 -514.6622 -514.6622 -0.92179535 -0.215123 -1.0056546 -1.5446085 -514.6622 0 1160300 -514.6622 -514.6622 -0.022536091 -0.034531468 -0.0086540963 -0.024422708 -514.6622 0 1160400 -514.6622 -514.6622 -0.001729153 -0.00020739689 -0.0034764707 -0.0015035914 -514.6622 0 1160500 -514.6622 -514.6622 1.3482463e-06 1.1685666e-05 -2.6640835e-05 1.8999908e-05 -514.6622 0 1160526 -514.6622 -514.6622 1.7810152e-07 1.2490801e-05 -1.2098408e-05 1.4191175e-07 -514.6622 0 Loop time of 1.28286 on 1 procs for 748 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.6593427 -514.662198912 -514.662198912 Force two-norm initial, final = 0.658174 1.3808e-08 Force max component initial, final = 0.619676 9.8846e-09 Final line search alpha, max atom move = 1 9.8846e-09 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1165 | 1.1165 | 1.1165 | 0.0 | 87.03 Neigh | 0.041569 | 0.041569 | 0.041569 | 0.0 | 3.24 Comm | 0.031217 | 0.031217 | 0.031217 | 0.0 | 2.43 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.02 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.06 Other | | 0.09254 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27895 ave 27895 max 27895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27895 Ave neighs/atom = 240.474 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 : 1160526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160526 -514.58046 -514.58046 240.15642 -10.207947 74.80189 655.87533 -514.58046 0 1160600 -514.5824 -514.5824 36.191719 79.14289 28.006181 1.4260851 -514.5824 0 1160700 -514.58242 -514.58242 0.42349581 -2.6739102 5.8449598 -1.9005622 -514.58242 0 1160800 -514.58242 -514.58242 -0.28619194 -0.44250567 -0.0067573103 -0.40931282 -514.58242 0 1160900 -514.58242 -514.58242 -0.22258393 -0.26123322 0.68458772 -1.0911063 -514.58242 0 1161000 -514.58242 -514.58242 -0.0072105231 -0.014088556 0.026862533 -0.034405547 -514.58242 0 1161100 -514.58242 -514.58242 -3.0764665e-05 -3.0540311e-05 -3.0757352e-05 -3.0996332e-05 -514.58242 0 1161181 -514.58242 -514.58242 2.1499879e-08 9.2447455e-07 2.7125597e-07 -1.1312309e-06 -514.58242 0 Loop time of 1.14528 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 = -514.580457119 -514.582421927 -514.582421927 Force two-norm initial, final = 0.545437 1.66759e-09 Force max component initial, final = 0.519022 8.95199e-10 Final line search alpha, max atom move = 1 8.95199e-10 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99 | 0.99 | 0.99 | 0.0 | 86.44 Neigh | 0.043901 | 0.043901 | 0.043901 | 0.0 | 3.83 Comm | 0.028256 | 0.028256 | 0.028256 | 0.0 | 2.47 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.06 Other | | 0.08227 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27893 ave 27893 max 27893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27893 Ave neighs/atom = 240.457 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 : 1161181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161181 -514.53081 -514.53081 179.95639 13.959622 46.461761 479.44779 -514.53081 0 1161200 -514.53159 -514.53159 13.279327 21.86925 12.495294 5.4734387 -514.53159 0 1161300 -514.53179 -514.53179 4.294131 5.541177 5.5200859 1.8211302 -514.53179 0 1161400 -514.5318 -514.5318 -2.6164966 -7.0217895 -6.5359921 5.7082917 -514.5318 0 1161500 -514.5318 -514.5318 -0.56136834 -0.12833608 -0.24282033 -1.3129486 -514.5318 0 1161600 -514.5318 -514.5318 0.00095147091 -0.0015827818 0.004993584 -0.0005563895 -514.5318 0 1161608 -514.5318 -514.5318 0.0055761259 -0.023803358 0.025034561 0.015497175 -514.5318 0 Loop time of 0.726299 on 1 procs for 427 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.530809107 -514.531797384 -514.531797384 Force two-norm initial, final = 0.395632 3.10475e-05 Force max component initial, final = 0.379535 1.98229e-05 Final line search alpha, max atom move = 1 1.98229e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62265 | 0.62265 | 0.62265 | 0.0 | 85.73 Neigh | 0.034558 | 0.034558 | 0.034558 | 0.0 | 4.76 Comm | 0.01807 | 0.01807 | 0.01807 | 0.0 | 2.49 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.07 Other | | 0.05042 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27883 ave 27883 max 27883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27883 Ave neighs/atom = 240.371 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 : 1161608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161608 -514.51054 -514.51054 104.14425 18.349981 20.506008 273.57676 -514.51054 0 1161700 -514.51081 -514.51081 0.60713561 9.6238395 -3.5624241 -4.2400086 -514.51081 0 1161800 -514.51081 -514.51081 -1.1110441 -1.4150951 0.099423267 -2.0174605 -514.51081 0 1161900 -514.51081 -514.51081 -0.37543642 -0.72457838 0.056135552 -0.45786643 -514.51081 0 1162000 -514.51081 -514.51081 -0.5641959 -0.17899567 -0.36508875 -1.1485033 -514.51081 0 1162100 -514.51081 -514.51081 0.026224444 -0.051098064 0.017879198 0.1118922 -514.51081 0 1162200 -514.51081 -514.51081 0.0020101978 0.0087382257 -0.0086270072 0.0059193748 -514.51081 0 1162300 -514.51081 -514.51081 0.00096486225 0.0002977028 0.001771105 0.00082577899 -514.51081 0 1162400 -514.51081 -514.51081 -8.4861986e-08 6.7759994e-08 -1.7240579e-07 -1.4994016e-07 -514.51081 0 1162500 -514.51081 -514.51081 -3.5798273e-09 1.258695e-09 5.2181543e-09 -1.7216331e-08 -514.51081 0 1162505 -514.51081 -514.51081 7.5220764e-08 1.3171698e-07 7.6752958e-08 1.7192353e-08 -514.51081 0 Loop time of 1.54421 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 = -514.510541075 -514.510808711 -514.510808711 Force two-norm initial, final = 0.223149 1.22091e-10 Force max component initial, final = 0.21662 1.04307e-10 Final line search alpha, max atom move = 1 1.04307e-10 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3683 | 1.3683 | 1.3683 | 0.0 | 88.61 Neigh | 0.02345 | 0.02345 | 0.02345 | 0.0 | 1.52 Comm | 0.036353 | 0.036353 | 0.036353 | 0.0 | 2.35 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.02 Modify | 0.0010099 | 0.0010099 | 0.0010099 | 0.0 | 0.07 Other | | 0.1149 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27901 ave 27901 max 27901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27901 Ave neighs/atom = 240.526 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 : 1162505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162505 -514.51926 -514.51926 22.996282 16.650849 -2.5208364 54.858833 -514.51926 0 1162600 -514.51929 -514.51929 -1.8090904 -0.78088171 -3.2419432 -1.4044462 -514.51929 0 1162700 -514.51929 -514.51929 -0.79812102 -2.6270877 -1.7660936 1.9988182 -514.51929 0 1162800 -514.51929 -514.51929 0.32114809 -0.052868128 0.53705883 0.47925356 -514.51929 0 1162900 -514.51929 -514.51929 0.27708498 1.046241 0.57101707 -0.78600314 -514.51929 0 1163000 -514.51929 -514.51929 -0.0086831879 -0.0062276285 -0.020686929 0.00086499357 -514.51929 0 1163100 -514.51929 -514.51929 3.0677144e-05 2.403807e-05 1.8654621e-05 4.9338742e-05 -514.51929 0 1163200 -514.51929 -514.51929 -5.3508235e-09 2.275182e-07 2.1118607e-07 -4.5475675e-07 -514.51929 0 1163300 -514.51929 -514.51929 -2.3149977e-07 -3.4951264e-07 -1.4623799e-07 -1.9874869e-07 -514.51929 0 1163344 -514.51929 -514.51929 -1.7494502e-08 -1.0848728e-08 -1.9066763e-08 -2.2568016e-08 -514.51929 0 Loop time of 1.39577 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 = -514.519261044 -514.519290332 -514.519290332 Force two-norm initial, final = 0.0512258 3.64417e-11 Force max component initial, final = 0.0434437 1.78719e-11 Final line search alpha, max atom move = 1 1.78719e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2438 | 1.2438 | 1.2438 | 0.0 | 89.11 Neigh | 0.015554 | 0.015554 | 0.015554 | 0.0 | 1.11 Comm | 0.03276 | 0.03276 | 0.03276 | 0.0 | 2.35 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.02 Modify | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 0.07 Other | | 0.1025 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27887 ave 27887 max 27887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27887 Ave neighs/atom = 240.405 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 : 1163344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163344 -514.55638 -514.55638 -63.890816 4.3957187 -26.452269 -169.6159 -514.55638 0 1163400 -514.55671 -514.55671 -2.8824144 -7.2500333 3.8039003 -5.2011101 -514.55671 0 1163500 -514.55672 -514.55672 -3.6421761 -9.3000865 -1.1674389 -0.45900297 -514.55672 0 1163600 -514.55672 -514.55672 -0.11365013 0.064912847 -0.35384828 -0.052014959 -514.55672 0 1163700 -514.55672 -514.55672 -0.00052695237 -0.0020300167 -0.002252414 0.0027015736 -514.55672 0 1163800 -514.55672 -514.55672 -0.00019767981 -0.00045773029 -0.00037504089 0.00023973176 -514.55672 0 1163900 -514.55672 -514.55672 -1.9616065e-09 -8.6948362e-08 -4.481021e-08 1.2587375e-07 -514.55672 0 1163932 -514.55672 -514.55672 -3.3596979e-09 -4.301976e-09 2.1238772e-09 -7.9009948e-09 -514.55672 0 Loop time of 1.08418 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 = -514.556384246 -514.556724568 -514.556724568 Force two-norm initial, final = 0.155679 1.75886e-11 Force max component initial, final = 0.134323 6.25689e-12 Final line search alpha, max atom move = 1 6.25689e-12 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93573 | 0.93573 | 0.93573 | 0.0 | 86.31 Neigh | 0.040414 | 0.040414 | 0.040414 | 0.0 | 3.73 Comm | 0.026838 | 0.026838 | 0.026838 | 0.0 | 2.48 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.07 Other | | 0.08032 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27903 ave 27903 max 27903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27903 Ave neighs/atom = 240.543 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 : 1163932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163932 -514.62131 -514.62131 -150.00177 -7.1179823 -52.726104 -390.16124 -514.62131 0 1164000 -514.62238 -514.62238 5.6571331 63.310365 -51.848013 5.5090481 -514.62238 0 1164100 -514.62243 -514.62243 -0.72914756 -0.84098549 -0.67633062 -0.67012657 -514.62243 0 1164200 -514.62243 -514.62243 0.19214426 0.044423359 0.09676255 0.43524688 -514.62243 0 1164238 -514.62243 -514.62243 -0.008256159 0.074066884 0.05284242 -0.15167778 -514.62243 0 Loop time of 0.574923 on 1 procs for 306 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.621306783 -514.622431844 -514.622431844 Force two-norm initial, final = 0.337881 0.000204991 Force max component initial, final = 0.308942 0.0001201 Final line search alpha, max atom move = 1 0.0001201 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46849 | 0.46849 | 0.46849 | 0.0 | 81.49 Neigh | 0.05125 | 0.05125 | 0.05125 | 0.0 | 8.91 Comm | 0.015383 | 0.015383 | 0.015383 | 0.0 | 2.68 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.07 Other | | 0.03936 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27919 ave 27919 max 27919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27919 Ave neighs/atom = 240.681 Neighbor list builds = 73 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 : 1164238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164238 -514.7131 -514.7131 -217.7361 12.072521 -78.615501 -586.66531 -514.7131 0 1164300 -514.71517 -514.71517 40.558432 99.821288 20.317761 1.5362476 -514.71517 0 1164400 -514.71524 -514.71524 -0.97421213 -1.4144223 -0.69762739 -0.81058668 -514.71524 0 1164500 -514.71524 -514.71524 1.0906136 0.47135696 1.1214525 1.6790312 -514.71524 0 1164600 -514.71524 -514.71524 -0.53587531 -0.21965838 0.046797345 -1.4347649 -514.71524 0 1164700 -514.71524 -514.71524 -0.033713601 -0.020406753 -0.040822274 -0.039911776 -514.71524 0 1164784 -514.71524 -514.71524 0.00025095392 0.0010576764 0.0013183806 -0.0016231952 -514.71524 0 Loop time of 0.958536 on 1 procs for 546 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.713103176 -514.715235887 -514.715235887 Force two-norm initial, final = 0.501048 1.92111e-06 Force max component initial, final = 0.464431 1.28498e-06 Final line search alpha, max atom move = 1 1.28498e-06 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81873 | 0.81873 | 0.81873 | 0.0 | 85.41 Neigh | 0.047201 | 0.047201 | 0.047201 | 0.0 | 4.92 Comm | 0.024001 | 0.024001 | 0.024001 | 0.0 | 2.50 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.07 Other | | 0.06784 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27924 ave 27924 max 27924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27924 Ave neighs/atom = 240.724 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 : 1164784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164784 -514.82956 -514.82956 -255.7347 73.19556 -100.83229 -739.56736 -514.82956 0 1164800 -514.83202 -514.83202 13.731429 47.98034 -38.007552 31.221498 -514.83202 0 1164900 -514.83259 -514.83259 -6.9089011 38.239347 -15.585793 -43.380257 -514.83259 0 1165000 -514.83259 -514.83259 -0.079965944 -0.82336798 2.343609 -1.7601389 -514.83259 0 1165100 -514.83259 -514.83259 0.048446326 -0.17637943 1.0478737 -0.72615527 -514.83259 0 1165200 -514.83259 -514.83259 -0.10485024 -0.074602835 -0.1445006 -0.095447273 -514.83259 0 1165300 -514.83259 -514.83259 -0.011139339 -0.015816143 -0.01012135 -0.0074805236 -514.83259 0 1165400 -514.83259 -514.83259 -0.0026385078 -0.0031768171 -0.0010478401 -0.0036908662 -514.83259 0 1165500 -514.83259 -514.83259 7.8245118e-07 2.9872187e-06 -1.1969854e-06 5.571203e-07 -514.83259 0 1165600 -514.83259 -514.83259 -3.6979814e-09 1.2737557e-08 -2.6973428e-09 -2.1134158e-08 -514.83259 0 1165650 -514.83259 -514.83259 -9.2318751e-10 -3.3583816e-09 5.3994571e-11 5.3482451e-10 -514.83259 0 Loop time of 1.48047 on 1 procs for 866 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.829564573 -514.832593457 -514.832593457 Force two-norm initial, final = 0.630462 4.3828e-12 Force max component initial, final = 0.585289 2.6568e-12 Final line search alpha, max atom move = 1 2.6568e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2881 | 1.2881 | 1.2881 | 0.0 | 87.01 Neigh | 0.048256 | 0.048256 | 0.048256 | 0.0 | 3.26 Comm | 0.036234 | 0.036234 | 0.036234 | 0.0 | 2.45 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00099015 | 0.00099015 | 0.00099015 | 0.0 | 0.07 Other | | 0.1067 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27948 ave 27948 max 27948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27948 Ave neighs/atom = 240.931 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1165650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165650 -514.96606 -514.96606 -265.17379 158.55427 -116.8903 -837.18535 -514.96606 0 1165700 -514.96945 -514.96945 -103.03133 -147.03761 -23.470583 -138.5858 -514.96945 0 1165800 -514.9696 -514.9696 7.3265016 8.5535484 15.171966 -1.7460097 -514.9696 0 1165900 -514.9696 -514.9696 -0.86831142 4.0560716 -1.4312546 -5.2297513 -514.9696 0 1166000 -514.9696 -514.9696 -0.57262906 -2.1104057 -1.6984356 2.0909542 -514.9696 0 1166100 -514.96961 -514.96961 -0.2145298 -0.07258696 -0.70795341 0.13695098 -514.96961 0 1166200 -514.96961 -514.96961 -0.023200468 -0.015360518 -0.032825013 -0.021415875 -514.96961 0 1166260 -514.96961 -514.96961 -0.010989639 -0.0087915851 -0.010424797 -0.013752535 -514.96961 0 Loop time of 1.10365 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 = -514.966056412 -514.969605056 -514.969605056 Force two-norm initial, final = 0.719527 1.95518e-05 Force max component initial, final = 0.662309 1.08803e-05 Final line search alpha, max atom move = 1 1.08803e-05 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92958 | 0.92958 | 0.92958 | 0.0 | 84.23 Neigh | 0.066394 | 0.066394 | 0.066394 | 0.0 | 6.02 Comm | 0.028252 | 0.028252 | 0.028252 | 0.0 | 2.56 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.01 Modify | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 0.07 Other | | 0.07853 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27944 ave 27944 max 27944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27944 Ave neighs/atom = 240.897 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 : 1166260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166260 -515.115 -515.115 -249.97613 249.51592 -125.54516 -873.89916 -515.115 0 1166300 -515.11824 -515.11824 -23.785856 153.87041 -92.830363 -132.39762 -515.11824 0 1166400 -515.11857 -515.11857 7.5285391 1.5396051 13.196494 7.8495187 -515.11857 0 1166500 -515.11858 -515.11858 -2.9236854 -2.6740015 -6.2466871 0.14963246 -515.11858 0 1166600 -515.11858 -515.11858 -0.7319696 2.1553424 -1.6213179 -2.7299333 -515.11858 0 1166700 -515.11858 -515.11858 0.0030139432 0.12432065 -0.2625153 0.14723648 -515.11858 0 1166800 -515.11858 -515.11858 0.00013131272 -0.0057899958 0.0048968109 0.001287123 -515.11858 0 1166900 -515.11858 -515.11858 1.2976549e-05 6.9086095e-06 8.7097033e-07 3.1150067e-05 -515.11858 0 1166923 -515.11858 -515.11858 6.6073673e-07 5.4649087e-06 -1.4026951e-08 -3.4686716e-06 -515.11858 0 Loop time of 1.2217 on 1 procs for 663 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.114998951 -515.118580981 -515.118580981 Force two-norm initial, final = 0.764192 2.28472e-08 Force max component initial, final = 0.691111 5.46013e-09 Final line search alpha, max atom move = 1 5.46013e-09 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0232 | 1.0232 | 1.0232 | 0.0 | 83.75 Neigh | 0.079405 | 0.079405 | 0.079405 | 0.0 | 6.50 Comm | 0.031299 | 0.031299 | 0.031299 | 0.0 | 2.56 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.01 Modify | 0.00084066 | 0.00084066 | 0.00084066 | 0.0 | 0.07 Other | | 0.08681 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27948 ave 27948 max 27948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27948 Ave neighs/atom = 240.931 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 : 1166923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166923 -515.26631 -515.26631 -218.34755 324.24058 -125.01751 -854.26571 -515.26631 0 1167000 -515.26941 -515.26941 -2.4656672 17.57731 14.018356 -38.992667 -515.26941 0 1167100 -515.26949 -515.26949 4.2226126 4.6785298 3.5267937 4.4625142 -515.26949 0 1167200 -515.26949 -515.26949 -0.72197131 -1.1010818 -1.1639873 0.099155223 -515.26949 0 1167300 -515.26949 -515.26949 -1.0165496 -1.6865343 -1.2683323 -0.09478212 -515.26949 0 1167400 -515.26949 -515.26949 -0.014338269 -0.042258241 0.087172334 -0.0879289 -515.26949 0 1167500 -515.26949 -515.26949 -0.00020112674 -0.00018587063 -0.00017498309 -0.00024252652 -515.26949 0 1167600 -515.26949 -515.26949 -3.7340984e-05 -1.8212746e-05 -5.659695e-05 -3.7213257e-05 -515.26949 0 1167612 -515.26949 -515.26949 -1.9800456e-07 3.8670675e-07 -1.8272174e-07 -7.979987e-07 -515.26949 0 Loop time of 1.17973 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 = -515.266307467 -515.269491012 -515.269491012 Force two-norm initial, final = 0.764529 3.81992e-09 Force max component initial, final = 0.675373 8.3381e-10 Final line search alpha, max atom move = 1 8.3381e-10 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0158 | 1.0158 | 1.0158 | 0.0 | 86.10 Neigh | 0.04984 | 0.04984 | 0.04984 | 0.0 | 4.22 Comm | 0.029222 | 0.029222 | 0.029222 | 0.0 | 2.48 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.07 Other | | 0.08395 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27940 ave 27940 max 27940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27940 Ave neighs/atom = 240.862 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1167612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167612 -515.40845 -515.40845 -177.45365 363.12692 -113.55057 -781.93729 -515.40845 0 1167700 -515.41091 -515.41091 -9.1920127 -10.829687 -1.8577779 -14.888573 -515.41091 0 1167800 -515.41093 -515.41093 0.081183887 -0.045876102 0.32297715 -0.033549383 -515.41093 0 1167900 -515.41093 -515.41093 -0.010235422 -0.25256161 0.1020669 0.11978845 -515.41093 0 1168000 -515.41093 -515.41093 1.6315518e-05 1.3997963e-05 1.1707558e-05 2.3241032e-05 -515.41093 0 1168100 -515.41093 -515.41093 -1.9075585e-08 -5.5982577e-08 -1.2072253e-08 1.0828075e-08 -515.41093 0 1168162 -515.41093 -515.41093 -1.0480083e-08 1.208733e-09 -6.7595689e-09 -2.5889413e-08 -515.41093 0 Loop time of 0.982846 on 1 procs for 550 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.408452346 -515.410932092 -515.410932092 Force two-norm initial, final = 0.717275 2.22607e-11 Force max component initial, final = 0.61803 2.04654e-11 Final line search alpha, max atom move = 1 2.04654e-11 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84752 | 0.84752 | 0.84752 | 0.0 | 86.23 Neigh | 0.038131 | 0.038131 | 0.038131 | 0.0 | 3.88 Comm | 0.024444 | 0.024444 | 0.024444 | 0.0 | 2.49 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.07 Other | | 0.07192 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27942 ave 27942 max 27942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27942 Ave neighs/atom = 240.879 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 : 1168162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168162 -515.52974 -515.52974 -135.69993 348.87575 -93.763369 -662.21217 -515.52974 0 1168200 -515.53126 -515.53126 87.457112 142.21065 87.054244 33.10644 -515.53126 0 1168300 -515.53138 -515.53138 -11.489351 2.0078682 -18.244451 -18.231469 -515.53138 0 1168400 -515.53138 -515.53138 -0.29275325 -0.21364791 -0.31658977 -0.34802207 -515.53138 0 1168500 -515.53138 -515.53138 -0.1453809 0.056921443 -0.49010258 -0.0029615728 -515.53138 0 1168600 -515.53138 -515.53138 -0.017760547 0.10730221 -0.080383736 -0.080200114 -515.53138 0 1168700 -515.53138 -515.53138 -0.00020504613 0.0018668354 -0.0013596463 -0.0011223275 -515.53138 0 1168800 -515.53138 -515.53138 -1.6706307e-05 -8.5368208e-06 -2.1330666e-05 -2.0251434e-05 -515.53138 0 1168900 -515.53138 -515.53138 -7.3845339e-07 -1.0169446e-06 -1.1552153e-06 -4.3200281e-08 -515.53138 0 1168980 -515.53138 -515.53138 6.2157548e-08 8.9056953e-08 8.5534368e-08 1.1881322e-08 -515.53138 0 Loop time of 1.46453 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 = -515.529736627 -515.531383956 -515.531383956 Force two-norm initial, final = 0.619236 9.82915e-11 Force max component initial, final = 0.523296 7.03499e-11 Final line search alpha, max atom move = 1 7.03499e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2451 | 1.2451 | 1.2451 | 0.0 | 85.02 Neigh | 0.075686 | 0.075686 | 0.075686 | 0.0 | 5.17 Comm | 0.037174 | 0.037174 | 0.037174 | 0.0 | 2.54 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.001013 | 0.001013 | 0.001013 | 0.0 | 0.07 Other | | 0.1053 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27926 ave 27926 max 27926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27926 Ave neighs/atom = 240.741 Neighbor list builds = 110 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1168980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168980 -515.61979 -515.61979 -99.94783 274.70345 -69.653623 -504.89332 -515.61979 0 1169000 -515.6205 -515.6205 -18.00374 -72.207235 30.114946 -11.91893 -515.6205 0 1169100 -515.62065 -515.62065 22.917122 13.107377 14.157336 41.486653 -515.62065 0 1169200 -515.62066 -515.62066 -0.19201489 -1.8661034 1.258253 0.031805754 -515.62066 0 1169300 -515.62066 -515.62066 -0.29948819 -1.3857568 -0.35499523 0.8422874 -515.62066 0 1169400 -515.62066 -515.62066 0.03373642 0.19511239 0.047800917 -0.14170405 -515.62066 0 1169410 -515.62066 -515.62066 -0.00073756885 -0.0043960406 -0.0018273737 0.0040107077 -515.62066 0 Loop time of 0.825558 on 1 procs for 430 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.619785966 -515.620657806 -515.620657806 Force two-norm initial, final = 0.473142 1.42814e-05 Force max component initial, final = 0.398921 3.47242e-06 Final line search alpha, max atom move = 1 3.47242e-06 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68474 | 0.68474 | 0.68474 | 0.0 | 82.94 Neigh | 0.059106 | 0.059106 | 0.059106 | 0.0 | 7.16 Comm | 0.021464 | 0.021464 | 0.021464 | 0.0 | 2.60 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.07 Other | | 0.05952 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27929 ave 27929 max 27929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27929 Ave neighs/atom = 240.767 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 : 1169410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169410 -515.67079 -515.67079 -69.255749 152.1159 -40.489144 -319.394 -515.67079 0 1169500 -515.67109 -515.67109 10.631859 14.336886 11.691152 5.8675393 -515.67109 0 1169600 -515.67109 -515.67109 -2.4673772 -2.0187565 -4.3328097 -1.0505653 -515.67109 0 1169700 -515.67109 -515.67109 0.17466867 0.095229218 0.29963007 0.12914673 -515.67109 0 1169800 -515.67109 -515.67109 -0.01127321 -0.00023249989 -0.0038204387 -0.029766692 -515.67109 0 1169900 -515.67109 -515.67109 -0.00012651988 0.00023394694 0.00014102377 -0.00075453034 -515.67109 0 1170000 -515.67109 -515.67109 -0.00045916997 -0.0003778208 -0.00045702509 -0.00054266403 -515.67109 0 1170100 -515.67109 -515.67109 -3.010895e-07 -2.4980839e-07 -5.0964633e-08 -6.0249548e-07 -515.67109 0 1170102 -515.67109 -515.67109 -8.9692801e-06 -5.1395551e-06 -1.3519597e-05 -8.2486881e-06 -515.67109 0 Loop time of 1.1853 on 1 procs for 692 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.670794512 -515.671094159 -515.671094159 Force two-norm initial, final = 0.289379 1.3243e-08 Force max component initial, final = 0.252331 1.06806e-08 Final line search alpha, max atom move = 1 1.06806e-08 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0361 | 1.0361 | 1.0361 | 0.0 | 87.41 Neigh | 0.032251 | 0.032251 | 0.032251 | 0.0 | 2.72 Comm | 0.028758 | 0.028758 | 0.028758 | 0.0 | 2.43 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.02 Modify | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 0.07 Other | | 0.08717 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27943 ave 27943 max 27943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27943 Ave neighs/atom = 240.888 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 : 1170102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170102 -515.67839 -515.67839 -41.189386 0.43864962 -6.8378085 -117.169 -515.67839 0 1170200 -515.67842 -515.67842 -0.95496498 -2.869711 -0.58437737 0.58919343 -515.67842 0 1170300 -515.67842 -515.67842 1.2554144 0.12477778 2.2579779 1.3834876 -515.67842 0 1170400 -515.67842 -515.67842 -0.48590066 -0.0063802371 -0.46780467 -0.98351707 -515.67842 0 1170500 -515.67842 -515.67842 0.41236846 0.26923871 0.70781428 0.2600524 -515.67842 0 1170546 -515.67842 -515.67842 0.022219147 0.042166448 -0.18718418 0.21167518 -515.67842 0 Loop time of 0.750522 on 1 procs for 444 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.678391965 -515.678423794 -515.678423794 Force two-norm initial, final = 0.0947664 0.000228006 Force max component initial, final = 0.0925617 0.000167222 Final line search alpha, max atom move = 1 0.000167222 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66486 | 0.66486 | 0.66486 | 0.0 | 88.59 Neigh | 0.011306 | 0.011306 | 0.011306 | 0.0 | 1.51 Comm | 0.017885 | 0.017885 | 0.017885 | 0.0 | 2.38 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.01 Modify | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.07 Other | | 0.05584 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27932 ave 27932 max 27932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27932 Ave neighs/atom = 240.793 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 : 1170546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170546 -515.64213 -515.64213 -13.664388 -157.41973 28.777635 87.648935 -515.64213 0 1170600 -515.64223 -515.64223 0.040367552 -0.094051578 -0.038723033 0.25387727 -515.64223 0 1170700 -515.64224 -515.64224 0.093616982 0.031073353 0.32642779 -0.076650192 -515.64224 0 1170800 -515.64224 -515.64224 0.052395005 -0.10920222 0.012100326 0.25428691 -515.64224 0 1170900 -515.64224 -515.64224 -0.015120821 -0.0042672508 -0.018059314 -0.023035898 -515.64224 0 1171000 -515.64224 -515.64224 -8.5364911e-06 4.4680083e-05 -0.00011597608 4.5686519e-05 -515.64224 0 1171100 -515.64224 -515.64224 -3.713342e-07 3.3515726e-08 -1.6304357e-07 -9.8447477e-07 -515.64224 0 1171186 -515.64224 -515.64224 -1.9764256e-09 1.1734535e-08 -2.6175747e-09 -1.5046237e-08 -515.64224 0 Loop time of 1.04077 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 = -515.642130406 -515.642236632 -515.642236632 Force two-norm initial, final = 0.153373 1.98781e-11 Force max component initial, final = 0.124356 1.18855e-11 Final line search alpha, max atom move = 1 1.18855e-11 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93121 | 0.93121 | 0.93121 | 0.0 | 89.47 Neigh | 0.0072539 | 0.0072539 | 0.0072539 | 0.0 | 0.70 Comm | 0.024401 | 0.024401 | 0.024401 | 0.0 | 2.34 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.07 Other | | 0.07702 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27926 ave 27926 max 27926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27926 Ave neighs/atom = 240.741 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 : 1171186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171186 -515.56549 -515.56549 15.575661 -297.7425 64.177029 280.29245 -515.56549 0 1171200 -515.56592 -515.56592 -7.160625 -5.9084876 -15.527658 -0.045729822 -515.56592 0 1171300 -515.56598 -515.56598 2.0560389 4.9790455 2.8416958 -1.6526247 -515.56598 0 1171400 -515.56598 -515.56598 0.75315116 2.3648049 -1.3934953 1.2881439 -515.56598 0 1171500 -515.56598 -515.56598 0.062176832 0.030313638 -0.069456596 0.22567345 -515.56598 0 1171600 -515.56598 -515.56598 0.00039666214 0.00026481646 0.00029907272 0.00062609723 -515.56598 0 1171647 -515.56598 -515.56598 -5.8611663e-06 -4.4409481e-05 -1.1136095e-05 3.7962078e-05 -515.56598 0 Loop time of 0.797071 on 1 procs for 461 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.565492914 -515.565980725 -515.565980725 Force two-norm initial, final = 0.343287 4.76254e-08 Force max component initial, final = 0.235206 3.50886e-08 Final line search alpha, max atom move = 1 3.50886e-08 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69506 | 0.69506 | 0.69506 | 0.0 | 87.20 Neigh | 0.022848 | 0.022848 | 0.022848 | 0.0 | 2.87 Comm | 0.019403 | 0.019403 | 0.019403 | 0.0 | 2.43 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.07 Other | | 0.05906 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 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 : 1171647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171647 -515.45546 -515.45546 50.752265 -397.34956 97.347044 452.25931 -515.45546 0 1171700 -515.45652 -515.45652 22.280998 9.824352 31.241824 25.776817 -515.45652 0 1171800 -515.45654 -515.45654 -4.2029049 -6.0242472 -6.0604964 -0.52397119 -515.45654 0 1171900 -515.45654 -515.45654 -1.9612855 -4.6842328 -1.492939 0.29331545 -515.45654 0 1172000 -515.45654 -515.45654 0.010391941 -4.6860852 -0.38988067 5.1071417 -515.45654 0 1172100 -515.45654 -515.45654 0.04469934 0.13699581 0.021699543 -0.024597336 -515.45654 0 1172105 -515.45654 -515.45654 -0.0066808784 -0.0069908117 -0.0058765758 -0.0071752478 -515.45654 0 Loop time of 0.822489 on 1 procs for 458 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.455455874 -515.456541577 -515.456541577 Force two-norm initial, final = 0.504921 1.32744e-05 Force max component initial, final = 0.357282 5.66773e-06 Final line search alpha, max atom move = 1 5.66773e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71305 | 0.71305 | 0.71305 | 0.0 | 86.69 Neigh | 0.026906 | 0.026906 | 0.026906 | 0.0 | 3.27 Comm | 0.020338 | 0.020338 | 0.020338 | 0.0 | 2.47 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.07 Other | | 0.06149 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27934 ave 27934 max 27934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27934 Ave neighs/atom = 240.81 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1172105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172105 -515.32172 -515.32172 94.582468 -440.12241 126.21056 597.65926 -515.32172 0 1172200 -515.3235 -515.3235 -21.626436 -20.931206 -38.776188 -5.1719145 -515.3235 0 1172300 -515.3235 -515.3235 -0.42602585 -1.9112563 0.030746717 0.60243206 -515.3235 0 1172400 -515.3235 -515.3235 -0.16617262 -0.1744705 -0.1497522 -0.17429516 -515.3235 0 1172500 -515.3235 -515.3235 -0.00035921151 -0.00012756922 -0.00014834158 -0.00080172373 -515.3235 0 1172600 -515.3235 -515.3235 1.8989311e-07 1.9882352e-07 2.8115353e-07 8.970228e-08 -515.3235 0 1172637 -515.3235 -515.3235 -1.2757304e-08 -7.7383189e-09 -2.3217402e-08 -7.3161914e-09 -515.3235 0 Loop time of 0.878909 on 1 procs for 532 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.321722154 -515.323502298 -515.323502298 Force two-norm initial, final = 0.624057 2.09864e-11 Force max component initial, final = 0.472183 1.83436e-11 Final line search alpha, max atom move = 1 1.83436e-11 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75979 | 0.75979 | 0.75979 | 0.0 | 86.45 Neigh | 0.034404 | 0.034404 | 0.034404 | 0.0 | 3.91 Comm | 0.021714 | 0.021714 | 0.021714 | 0.0 | 2.47 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.06 Other | | 0.06231 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27946 ave 27946 max 27946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27946 Ave neighs/atom = 240.914 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 : 1172637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172637 -515.41495 -515.41495 -172.31688 -59.636725 99.478804 -556.79271 -515.41495 0 1172700 -515.41606 -515.41606 -24.997915 -30.328648 -43.885119 -0.77997917 -515.41606 0 1172800 -515.41608 -515.41608 -1.2543159 -0.19096176 -1.6844916 -1.8874944 -515.41608 0 1172900 -515.41608 -515.41608 -1.6188329 -2.1194028 -1.1609751 -1.5761206 -515.41608 0 1173000 -515.41608 -515.41608 -0.091502934 0.93667879 -1.0198409 -0.19134672 -515.41608 0 1173100 -515.41608 -515.41608 -0.31007513 -0.18486194 -0.42351861 -0.32184483 -515.41608 0 1173200 -515.41608 -515.41608 -0.012303444 -0.022118712 0.0081026496 -0.02289427 -515.41608 0 1173300 -515.41608 -515.41608 -0.0014482549 -0.0032952951 0.0048718515 -0.0059213209 -515.41608 0 1173400 -515.41608 -515.41608 -6.5141951e-05 -2.568597e-05 -0.0005963231 0.00042658322 -515.41608 0 1173438 -515.41608 -515.41608 -7.6666487e-07 -1.0515018e-07 -9.6892853e-07 -1.2259159e-06 -515.41608 0 Loop time of 1.37587 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 = -515.414953488 -515.416078072 -515.416078072 Force two-norm initial, final = 0.470848 1.31912e-09 Force max component initial, final = 0.439954 9.68727e-10 Final line search alpha, max atom move = 1 9.68727e-10 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2065 | 1.2065 | 1.2065 | 0.0 | 87.69 Neigh | 0.032638 | 0.032638 | 0.032638 | 0.0 | 2.37 Comm | 0.033619 | 0.033619 | 0.033619 | 0.0 | 2.44 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.0010972 | 0.0010972 | 0.0010972 | 0.0 | 0.08 Other | | 0.1018 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27956 ave 27956 max 27956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27956 Ave neighs/atom = 241 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 : 1173438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173438 -515.28094 -515.28094 117.73845 -457.42524 178.2353 632.40531 -515.28094 0 1173500 -515.28272 -515.28272 -42.644773 -86.705239 13.50199 -54.731071 -515.28272 0 1173600 -515.28282 -515.28282 -0.99010503 -1.6868682 0.026471983 -1.3099188 -515.28282 0 1173700 -515.28282 -515.28282 0.67229598 1.0806242 0.86133043 0.074933261 -515.28282 0 1173800 -515.28282 -515.28282 -0.065952721 -0.0054664323 -0.0095967231 -0.18279501 -515.28282 0 1173900 -515.28282 -515.28282 -0.097455143 -0.16227454 -0.10616954 -0.023921352 -515.28282 0 1174000 -515.28282 -515.28282 -0.0002490997 0.00055458054 9.612963e-05 -0.0013980093 -515.28282 0 1174064 -515.28282 -515.28282 6.2866548e-05 7.9602695e-05 9.1110157e-05 1.7886792e-05 -515.28282 0 Loop time of 1.10223 on 1 procs for 626 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.280941504 -515.282823997 -515.282823997 Force two-norm initial, final = 0.660745 1.35378e-07 Force max component initial, final = 0.499623 7.19836e-08 Final line search alpha, max atom move = 1 7.19836e-08 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92496 | 0.92496 | 0.92496 | 0.0 | 83.92 Neigh | 0.070565 | 0.070565 | 0.070565 | 0.0 | 6.40 Comm | 0.028325 | 0.028325 | 0.028325 | 0.0 | 2.57 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00071239 | 0.00071239 | 0.00071239 | 0.0 | 0.06 Other | | 0.07751 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27948 ave 27948 max 27948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27948 Ave neighs/atom = 240.931 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 : 1174064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174064 -515.14344 -515.14344 167.67901 -395.94503 180.4731 718.50897 -515.14344 0 1174100 -515.14556 -515.14556 -7.7014353 5.6008805 -0.6803366 -28.02485 -515.14556 0 1174200 -515.14577 -515.14577 -3.372047 -5.5253487 2.4608989 -7.0516913 -515.14577 0 1174300 -515.14577 -515.14577 -2.025996 -3.806619 -0.72497592 -1.5463932 -515.14577 0 1174400 -515.14577 -515.14577 -0.84413633 -1.9228788 -0.014706118 -0.59482407 -515.14577 0 1174500 -515.14577 -515.14577 0.228232 0.073095397 0.063230492 0.54837012 -515.14577 0 1174600 -515.14577 -515.14577 -0.014929099 0.015393523 -0.040205402 -0.019975418 -515.14577 0 1174700 -515.14577 -515.14577 0.0093771979 0.031872109 -0.012612313 0.0088717977 -515.14577 0 1174800 -515.14577 -515.14577 -0.0027026787 -0.00359208 -0.0023218028 -0.0021941532 -515.14577 0 1174806 -515.14577 -515.14577 -2.9000711e-05 -0.0020644675 -0.00092916234 0.0029066277 -515.14577 0 Loop time of 1.2737 on 1 procs for 742 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.143437229 -515.145768665 -515.145768665 Force two-norm initial, final = 0.694981 2.91987e-06 Force max component initial, final = 0.567732 2.29645e-06 Final line search alpha, max atom move = 1 2.29645e-06 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1172 | 1.1172 | 1.1172 | 0.0 | 87.71 Neigh | 0.030924 | 0.030924 | 0.030924 | 0.0 | 2.43 Comm | 0.031018 | 0.031018 | 0.031018 | 0.0 | 2.44 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.02 Modify | 0.0009017 | 0.0009017 | 0.0009017 | 0.0 | 0.07 Other | | 0.09346 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27936 ave 27936 max 27936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27936 Ave neighs/atom = 240.828 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 : 1174806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174806 -515.01315 -515.01315 211.83322 -296.14876 170.20851 761.43991 -515.01315 0 1174900 -515.01568 -515.01568 -3.038576 1.2742459 -6.482726 -3.9072479 -515.01568 0 1175000 -515.01568 -515.01568 -1.8843537 2.4175931 -2.6983377 -5.3723164 -515.01568 0 1175100 -515.01568 -515.01568 -0.12962105 0.066456388 -0.06534247 -0.38997705 -515.01568 0 1175200 -515.01568 -515.01568 0.00054511043 -0.0012333012 -0.0037313426 0.006599975 -515.01568 0 1175213 -515.01568 -515.01568 -6.8770515e-05 -0.0082604662 0.0072174858 0.00083666886 -515.01568 0 Loop time of 0.739626 on 1 procs for 407 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.013151689 -515.015683666 -515.015683666 Force two-norm initial, final = 0.691195 8.76786e-06 Force max component initial, final = 0.601777 6.53087e-06 Final line search alpha, max atom move = 1 6.53087e-06 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61895 | 0.61895 | 0.61895 | 0.0 | 83.68 Neigh | 0.047802 | 0.047802 | 0.047802 | 0.0 | 6.46 Comm | 0.019109 | 0.019109 | 0.019109 | 0.0 | 2.58 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.06 Other | | 0.0532 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27929 ave 27929 max 27929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27929 Ave neighs/atom = 240.767 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1175213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175213 -514.89916 -514.89916 238.06242 -182.48578 148.19995 748.4731 -514.89916 0 1175300 -514.90153 -514.90153 -14.350593 -7.8996339 -0.25653258 -34.895613 -514.90153 0 1175400 -514.90154 -514.90154 1.6837947 -1.0285177 3.6731155 2.4067864 -514.90154 0 1175500 -514.90154 -514.90154 -0.00021421603 0.0032320108 0.0025850733 -0.0064597321 -514.90154 0 1175600 -514.90154 -514.90154 -5.7700718e-06 -2.0148457e-05 7.41705e-06 -4.5788082e-06 -514.90154 0 1175700 -514.90154 -514.90154 1.1783812e-07 1.3512845e-07 1.3071503e-07 8.7670883e-08 -514.90154 0 1175769 -514.90154 -514.90154 -1.0778314e-08 -1.2571142e-08 -8.0715882e-09 -1.1692212e-08 -514.90154 0 Loop time of 0.987301 on 1 procs for 556 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.89915992 -514.901544741 -514.901544741 Force two-norm initial, final = 0.649359 1.52245e-11 Force max component initial, final = 0.591682 9.94125e-12 Final line search alpha, max atom move = 1 9.94125e-12 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85339 | 0.85339 | 0.85339 | 0.0 | 86.44 Neigh | 0.037239 | 0.037239 | 0.037239 | 0.0 | 3.77 Comm | 0.024152 | 0.024152 | 0.024152 | 0.0 | 2.45 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.01 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.07 Other | | 0.07173 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27913 ave 27913 max 27913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27913 Ave neighs/atom = 240.629 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 : 1175769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175769 -514.80793 -514.80793 236.09214 -86.184062 117.36658 677.09391 -514.80793 0 1175800 -514.80953 -514.80953 96.919195 80.444096 -37.693752 248.00724 -514.80953 0 1175900 -514.80982 -514.80982 -0.34126293 -1.1412117 -1.6855348 1.8029577 -514.80982 0 1176000 -514.80982 -514.80982 0.2210969 -0.89436741 2.9614043 -1.4037462 -514.80982 0 1176100 -514.80982 -514.80982 -0.37094736 -0.70010235 -0.18008583 -0.23265391 -514.80982 0 1176200 -514.80982 -514.80982 0.00011896216 0.00014857874 0.00013410957 7.4198183e-05 -514.80982 0 1176300 -514.80982 -514.80982 0.0001040295 4.4438183e-05 0.0001917592 7.5891125e-05 -514.80982 0 1176400 -514.80982 -514.80982 8.8634073e-08 6.2041068e-07 -1.0626108e-06 7.0810234e-07 -514.80982 0 1176448 -514.80982 -514.80982 -7.9152104e-10 -6.101546e-10 -2.5115886e-09 7.4718005e-10 -514.80982 0 Loop time of 1.18008 on 1 procs for 679 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.807926378 -514.809818957 -514.809818957 Force two-norm initial, final = 0.571617 4.0279e-11 Force max component initial, final = 0.53541 7.80276e-12 Final line search alpha, max atom move = 1 7.80276e-12 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0153 | 1.0153 | 1.0153 | 0.0 | 86.04 Neigh | 0.050791 | 0.050791 | 0.050791 | 0.0 | 4.30 Comm | 0.029347 | 0.029347 | 0.029347 | 0.0 | 2.49 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.07 Other | | 0.08371 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27919 ave 27919 max 27919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27919 Ave neighs/atom = 240.681 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 : 1176448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176448 -514.74333 -514.74333 201.26057 -29.514963 81.752202 551.54448 -514.74333 0 1176500 -514.74438 -514.74438 9.0808938 12.851964 23.581093 -9.1903754 -514.74438 0 1176600 -514.74448 -514.74448 6.0859495 7.3496451 12.728599 -1.8203958 -514.74448 0 1176700 -514.7445 -514.7445 7.662463 13.135247 11.028327 -1.1761848 -514.7445 0 1176800 -514.74451 -514.74451 1.2396329 4.1314211 17.621203 -18.033726 -514.74451 0 1176900 -514.74451 -514.74451 1.7331846 1.275726 2.3706492 1.5531787 -514.74451 0 1177000 -514.74451 -514.74451 -0.5047961 -0.50151404 -0.40760423 -0.60527002 -514.74451 0 1177100 -514.74451 -514.74451 0.17731924 0.28436891 -0.067472163 0.31506098 -514.74451 0 1177200 -514.74451 -514.74451 0.0025310172 0.0086795764 0.00048283564 -0.0015693605 -514.74451 0 1177300 -514.74451 -514.74451 -1.1415981e-05 0.00021244775 9.4344924e-05 -0.00034104062 -514.74451 0 1177400 -514.74451 -514.74451 -1.0205276e-06 7.7603725e-07 2.1212134e-06 -5.9588335e-06 -514.74451 0 1177500 -514.74451 -514.74451 7.2013882e-09 7.3336357e-09 5.8757737e-09 8.3947554e-09 -514.74451 0 1177554 -514.74451 -514.74451 1.7663911e-09 2.0012593e-09 9.6631891e-09 -6.3652751e-09 -514.74451 0 Loop time of 1.96808 on 1 procs for 1106 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.743331547 -514.744514768 -514.744514768 Force two-norm initial, final = 0.458348 1.59563e-11 Force max component initial, final = 0.436258 7.64534e-12 Final line search alpha, max atom move = 1 7.64534e-12 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6639 | 1.6639 | 1.6639 | 0.0 | 84.54 Neigh | 0.11467 | 0.11467 | 0.11467 | 0.0 | 5.83 Comm | 0.049899 | 0.049899 | 0.049899 | 0.0 | 2.54 Output | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.02 Modify | 0.0013254 | 0.0013254 | 0.0013254 | 0.0 | 0.07 Other | | 0.138 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27919 ave 27919 max 27919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27919 Ave neighs/atom = 240.681 Neighbor list builds = 160 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1177554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177554 -514.7071 -514.7071 143.0401 -2.8803544 45.82388 386.17676 -514.7071 0 1177600 -514.70756 -514.70756 7.3327643 -2.6506332 4.9028723 19.746054 -514.70756 0 1177700 -514.7076 -514.7076 -2.1972938 -1.1985527 -3.5649432 -1.8283856 -514.7076 0 1177800 -514.7076 -514.7076 0.31385486 0.54617689 0.33562334 0.05976436 -514.7076 0 1177900 -514.7076 -514.7076 -0.0050957501 -0.0060365958 0.0058885467 -0.015139201 -514.7076 0 1177948 -514.7076 -514.7076 -0.042867033 -0.046660623 -0.04239084 -0.039549635 -514.7076 0 Loop time of 0.705827 on 1 procs for 394 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.707099901 -514.707604095 -514.707604095 Force two-norm initial, final = 0.316342 5.89806e-05 Force max component initial, final = 0.305532 3.69224e-05 Final line search alpha, max atom move = 1 3.69224e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60733 | 0.60733 | 0.60733 | 0.0 | 86.05 Neigh | 0.030072 | 0.030072 | 0.030072 | 0.0 | 4.26 Comm | 0.017235 | 0.017235 | 0.017235 | 0.0 | 2.44 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.01 Modify | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.07 Other | | 0.05062 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27905 ave 27905 max 27905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27905 Ave neighs/atom = 240.56 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 : 1177948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177948 -514.69953 -514.69953 75.139681 13.937526 13.073992 198.40752 -514.69953 0 1178000 -514.69962 -514.69962 5.6886992 7.8877386 4.0794957 5.0988634 -514.69962 0 1178100 -514.69962 -514.69962 1.2324043 0.88344549 2.4385099 0.37525759 -514.69962 0 1178200 -514.69962 -514.69962 -0.39658361 -0.4211837 0.0011017272 -0.76966886 -514.69962 0 1178300 -514.69962 -514.69962 -0.043634578 -0.095306799 -0.03597616 0.00037922545 -514.69962 0 1178394 -514.69962 -514.69962 -1.9156674e-05 0.00014817775 0.00020134587 -0.00040699363 -514.69962 0 Loop time of 0.764365 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 = -514.699531373 -514.69962364 -514.69962364 Force two-norm initial, final = 0.159783 1.09302e-06 Force max component initial, final = 0.157001 3.22054e-07 Final line search alpha, max atom move = 1 3.22054e-07 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67265 | 0.67265 | 0.67265 | 0.0 | 88.00 Neigh | 0.017375 | 0.017375 | 0.017375 | 0.0 | 2.27 Comm | 0.018222 | 0.018222 | 0.018222 | 0.0 | 2.38 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.07 Other | | 0.05547 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27915 ave 27915 max 27915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27915 Ave neighs/atom = 240.647 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 : 1178394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178394 -514.72024 -514.72024 0.94039829 23.08266 -18.059473 -2.2019922 -514.72024 0 1178400 -514.72029 -514.72029 -8.044258 -33.188409 -0.097900207 9.1535358 -514.72029 0 1178500 -514.72031 -514.72031 -0.0029161191 -0.086777258 0.068686281 0.0093426198 -514.72031 0 1178600 -514.72031 -514.72031 -0.4042935 -0.71813662 -0.19192816 -0.30281572 -514.72031 0 1178669 -514.72031 -514.72031 -0.023643021 0.011783426 -0.011837951 -0.070874539 -514.72031 0 Loop time of 0.470651 on 1 procs for 275 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.720235091 -514.720307165 -514.720307165 Force two-norm initial, final = 0.0484365 5.95698e-05 Force max component initial, final = 0.0185903 5.60872e-05 Final line search alpha, max atom move = 1 5.60872e-05 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4161 | 0.4161 | 0.4161 | 0.0 | 88.41 Neigh | 0.008816 | 0.008816 | 0.008816 | 0.0 | 1.87 Comm | 0.01121 | 0.01121 | 0.01121 | 0.0 | 2.38 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.02 Modify | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.07 Other | | 0.03413 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27921 ave 27921 max 27921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27921 Ave neighs/atom = 240.698 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 : 1178669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178669 -514.76841 -514.76841 -78.989587 22.166575 -51.200624 -207.93471 -514.76841 0 1178700 -514.76883 -514.76883 0.37288236 -16.120265 -3.3328307 20.571743 -514.76883 0 1178800 -514.76887 -514.76887 4.029158 -1.4694592 5.0967376 8.4601956 -514.76887 0 1178900 -514.76887 -514.76887 0.070948726 0.40881212 -0.15413022 -0.041835721 -514.76887 0 1179000 -514.76887 -514.76887 0.99256837 1.550572 1.4208403 0.0062927781 -514.76887 0 1179100 -514.76887 -514.76887 -0.0053104078 -0.0049820235 -0.0050885233 -0.0058606764 -514.76887 0 1179200 -514.76887 -514.76887 0.00024778743 6.4637342e-06 0.00021873146 0.00051816709 -514.76887 0 1179300 -514.76887 -514.76887 4.4656029e-07 4.1717945e-07 4.263052e-07 4.9619622e-07 -514.76887 0 1179351 -514.76887 -514.76887 1.2618559e-08 2.844353e-08 5.0338906e-10 8.9087568e-09 -514.76887 0 Loop time of 1.19555 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 = -514.768411184 -514.76887026 -514.76887026 Force two-norm initial, final = 0.194033 4.98015e-11 Force max component initial, final = 0.164549 2.25062e-11 Final line search alpha, max atom move = 1 2.25062e-11 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.059 | 1.059 | 1.059 | 0.0 | 88.58 Neigh | 0.019659 | 0.019659 | 0.019659 | 0.0 | 1.64 Comm | 0.028149 | 0.028149 | 0.028149 | 0.0 | 2.35 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 0.07 Other | | 0.08773 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 Neighbor list builds = 27 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1179351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179351 -514.84267 -514.84267 -148.22045 38.17671 -84.575118 -398.26293 -514.84267 0 1179400 -514.84377 -514.84377 -61.086164 -38.793607 -32.651871 -111.81301 -514.84377 0 1179500 -514.8438 -514.8438 -0.16190315 0.32844468 -0.21607686 -0.59807726 -514.8438 0 1179600 -514.8438 -514.8438 0.54943206 0.68253333 0.24107328 0.72468956 -514.8438 0 1179700 -514.8438 -514.8438 0.12251193 0.2150155 0.024916082 0.1276042 -514.8438 0 1179780 -514.8438 -514.8438 -0.020568232 -0.0046432129 -0.029360413 -0.027701069 -514.8438 0 Loop time of 0.759203 on 1 procs for 429 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.842673457 -514.843800678 -514.843800678 Force two-norm initial, final = 0.3521 4.33615e-05 Force max component initial, final = 0.315125 2.32267e-05 Final line search alpha, max atom move = 1 2.32267e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64726 | 0.64726 | 0.64726 | 0.0 | 85.25 Neigh | 0.039901 | 0.039901 | 0.039901 | 0.0 | 5.26 Comm | 0.018812 | 0.018812 | 0.018812 | 0.0 | 2.48 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.07 Other | | 0.05261 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27949 ave 27949 max 27949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27949 Ave neighs/atom = 240.94 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 : 1179780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179780 -514.94052 -514.94052 -191.13576 94.086475 -115.34919 -552.14456 -514.94052 0 1179800 -514.94208 -514.94208 -12.710329 -23.536944 -20.689212 6.0951694 -514.94208 0 1179900 -514.94235 -514.94235 -16.351017 -27.002736 -10.690222 -11.360092 -514.94235 0 1180000 -514.94235 -514.94235 -0.20083105 0.48941818 -0.79820555 -0.29370577 -514.94235 0 1180100 -514.94235 -514.94235 -0.28919836 0.66671404 -0.20221631 -1.3320928 -514.94235 0 1180200 -514.94235 -514.94235 -0.0054902213 -0.0011661159 0.024200949 -0.039505497 -514.94235 0 1180216 -514.94235 -514.94235 -0.016145856 -0.027104416 -0.17343378 0.15210063 -514.94235 0 Loop time of 0.800237 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 = -514.940524088 -514.942347733 -514.942347733 Force two-norm initial, final = 0.484893 0.000185063 Force max component initial, final = 0.436794 0.000137168 Final line search alpha, max atom move = 1 0.000137168 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68658 | 0.68658 | 0.68658 | 0.0 | 85.80 Neigh | 0.035925 | 0.035925 | 0.035925 | 0.0 | 4.49 Comm | 0.019572 | 0.019572 | 0.019572 | 0.0 | 2.45 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.07 Other | | 0.05747 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27962 ave 27962 max 27962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27962 Ave neighs/atom = 241.052 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 : 1180216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180216 -515.05754 -515.05754 -205.6176 180.20006 -140.68524 -656.36762 -515.05754 0 1180300 -515.0598 -515.0598 15.085747 -17.570165 15.134292 47.693114 -515.0598 0 1180400 -515.05986 -515.05986 -0.53151446 -0.58119667 -0.62575736 -0.38758933 -515.05986 0 1180500 -515.05986 -515.05986 0.023545948 0.18703722 -0.23647531 0.12007594 -515.05986 0 1180600 -515.05986 -515.05986 -7.4083478e-05 -0.00059622055 0.00052889111 -0.00015492099 -515.05986 0 1180700 -515.05986 -515.05986 -2.0022055e-07 -4.0867589e-07 -1.5287023e-08 -1.7669872e-07 -515.05986 0 1180794 -515.05986 -515.05986 -4.9113963e-10 3.1591452e-08 2.4568195e-08 -5.7633066e-08 -515.05986 0 Loop time of 1.05694 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 = -515.057544808 -515.059857893 -515.059857893 Force two-norm initial, final = 0.583992 5.91584e-11 Force max component initial, final = 0.519112 4.5583e-11 Final line search alpha, max atom move = 1 4.5583e-11 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89068 | 0.89068 | 0.89068 | 0.0 | 84.27 Neigh | 0.064706 | 0.064706 | 0.064706 | 0.0 | 6.12 Comm | 0.026674 | 0.026674 | 0.026674 | 0.0 | 2.52 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.07 Other | | 0.07404 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27974 ave 27974 max 27974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27974 Ave neighs/atom = 241.155 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 : 1180794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180794 -515.18682 -515.18682 -198.21329 272.51253 -158.09759 -709.0548 -515.18682 0 1180800 -515.18838 -515.18838 22.246216 -54.858309 36.609529 84.98743 -515.18838 0 1180900 -515.18928 -515.18928 -6.3740469 -6.2367505 -10.452999 -2.432391 -515.18928 0 1181000 -515.18929 -515.18929 -3.5984827 -1.9415749 -5.9939018 -2.8599714 -515.18929 0 1181100 -515.18929 -515.18929 -2.2008033 -2.3609123 -2.6118874 -1.6296102 -515.18929 0 1181200 -515.18929 -515.18929 0.16695446 -0.33465162 0.79652064 0.038994378 -515.18929 0 1181300 -515.18929 -515.18929 -0.23550283 -0.068447675 -0.4409679 -0.19709293 -515.18929 0 1181400 -515.18929 -515.18929 0.0082758074 0.006282738 0.022425318 -0.0038806338 -515.18929 0 1181436 -515.18929 -515.18929 0.0033649659 0.0017678829 0.0070997547 0.0012272601 -515.18929 0 Loop time of 1.13136 on 1 procs for 642 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.186816995 -515.189290838 -515.189290838 Force two-norm initial, final = 0.646985 8.08638e-06 Force max component initial, final = 0.560633 5.61257e-06 Final line search alpha, max atom move = 1 5.61257e-06 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96758 | 0.96758 | 0.96758 | 0.0 | 85.52 Neigh | 0.055452 | 0.055452 | 0.055452 | 0.0 | 4.90 Comm | 0.028203 | 0.028203 | 0.028203 | 0.0 | 2.49 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.07 Other | | 0.07915 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27962 ave 27962 max 27962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27962 Ave neighs/atom = 241.052 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 : 1181436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181436 -515.31915 -515.31915 -175.45133 351.70655 -167.03581 -711.02474 -515.31915 0 1181500 -515.32138 -515.32138 -1.9046797 44.672234 -7.2197707 -43.166503 -515.32138 0 1181600 -515.32145 -515.32145 -0.25873943 1.3575253 -2.8680605 0.73431683 -515.32145 0 1181700 -515.32145 -515.32145 0.074299103 -2.0144612 1.0949686 1.14239 -515.32145 0 1181800 -515.32145 -515.32145 0.056009287 0.15526133 0.00059293912 0.012173589 -515.32145 0 1181900 -515.32145 -515.32145 0.0090406658 -0.017447004 -0.0079720035 0.052541005 -515.32145 0 1182000 -515.32145 -515.32145 0.039586305 0.067210814 0.019250808 0.032297293 -515.32145 0 1182100 -515.32145 -515.32145 0.0050996125 0.0074817212 0.0041141301 0.0037029861 -515.32145 0 1182165 -515.32145 -515.32145 0.00019370169 0.00022032157 0.00018866198 0.00017212151 -515.32145 0 Loop time of 1.24881 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 = -515.31915282 -515.321447973 -515.321447973 Force two-norm initial, final = 0.670988 5.7711e-07 Force max component initial, final = 0.562053 1.74091e-07 Final line search alpha, max atom move = 1 1.74091e-07 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0885 | 1.0885 | 1.0885 | 0.0 | 87.16 Neigh | 0.041167 | 0.041167 | 0.041167 | 0.0 | 3.30 Comm | 0.029969 | 0.029969 | 0.029969 | 0.0 | 2.40 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00084066 | 0.00084066 | 0.00084066 | 0.0 | 0.07 Other | | 0.08819 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27955 ave 27955 max 27955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27955 Ave neighs/atom = 240.991 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 : 1182165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182165 -515.44386 -515.44386 -142.16626 400.49643 -165.8115 -661.18372 -515.44386 0 1182200 -515.44555 -515.44555 -12.794429 6.4861488 -12.026019 -32.843416 -515.44555 0 1182300 -515.44569 -515.44569 -0.13876981 -0.47530292 0.33225171 -0.27325823 -515.44569 0 1182400 -515.44569 -515.44569 0.40326499 1.4971795 -0.43983708 0.15245258 -515.44569 0 1182500 -515.44569 -515.44569 0.2942618 0.076365447 0.44044883 0.36597113 -515.44569 0 1182600 -515.44569 -515.44569 0.060822245 0.21681508 0.21712981 -0.25147816 -515.44569 0 1182618 -515.44569 -515.44569 0.024399649 0.058217218 -0.048610369 0.063592098 -515.44569 0 Loop time of 0.814748 on 1 procs for 453 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.443856133 -515.445691974 -515.445691974 Force two-norm initial, final = 0.649674 8.01236e-05 Force max component initial, final = 0.522544 5.02641e-05 Final line search alpha, max atom move = 1 5.02641e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71058 | 0.71058 | 0.71058 | 0.0 | 87.21 Neigh | 0.025003 | 0.025003 | 0.025003 | 0.0 | 3.07 Comm | 0.019572 | 0.019572 | 0.019572 | 0.0 | 2.40 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.07 Other | | 0.0589 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27941 ave 27941 max 27941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27941 Ave neighs/atom = 240.871 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 : 1182618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182618 -515.54974 -515.54974 -102.76556 405.21563 -152.22631 -561.286 -515.54974 0 1182700 -515.55095 -515.55095 15.231175 17.696013 20.861895 7.1356177 -515.55095 0 1182800 -515.55096 -515.55096 0.022416346 0.086096864 -0.00036225075 -0.018485575 -515.55096 0 1182900 -515.55096 -515.55096 -0.034834061 -0.027523263 0.18117173 -0.25815065 -515.55096 0 1183000 -515.55096 -515.55096 -0.036532911 -0.087481645 -0.063625476 0.041508388 -515.55096 0 1183100 -515.55096 -515.55096 0.00034539007 0.0013471329 5.9007565e-06 -0.00031686342 -515.55096 0 1183200 -515.55096 -515.55096 1.3920393e-06 1.1483262e-06 6.9770186e-07 2.3300899e-06 -515.55096 0 1183232 -515.55096 -515.55096 3.7031253e-07 2.8485609e-07 -3.8987061e-07 1.2159521e-06 -515.55096 0 Loop time of 1.08205 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 = -515.54973852 -515.550959557 -515.550959557 Force two-norm initial, final = 0.578245 1.56514e-09 Force max component initial, final = 0.44352 9.60948e-10 Final line search alpha, max atom move = 1 9.60948e-10 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94659 | 0.94659 | 0.94659 | 0.0 | 87.48 Neigh | 0.031014 | 0.031014 | 0.031014 | 0.0 | 2.87 Comm | 0.025769 | 0.025769 | 0.025769 | 0.0 | 2.38 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.07 Other | | 0.07784 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27945 ave 27945 max 27945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27945 Ave neighs/atom = 240.905 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 : 1183232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183232 -515.6264 -515.6264 -64.294997 355.57165 -128.54951 -419.90714 -515.6264 0 1183300 -515.627 -515.627 -2.1798058 -6.2512589 -0.77988441 0.49172594 -515.627 0 1183400 -515.62702 -515.62702 -1.2208186 0.68467486 -3.8672318 -0.47989896 -515.62702 0 1183500 -515.62702 -515.62702 -1.8139482 0.30760393 -3.6525433 -2.0969053 -515.62702 0 1183600 -515.62702 -515.62702 -0.20504093 -0.73037189 -0.42633218 0.54158127 -515.62702 0 1183606 -515.62702 -515.62702 -0.11431817 -0.18058078 -0.13737501 -0.024998724 -515.62702 0 Loop time of 0.673054 on 1 procs for 374 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 = -515.626400814 -515.627018134 -515.627018134 Force two-norm initial, final = 0.457315 0.000216417 Force max component initial, final = 0.331765 0.000142637 Final line search alpha, max atom move = 1 0.000142637 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56818 | 0.56818 | 0.56818 | 0.0 | 84.42 Neigh | 0.041167 | 0.041167 | 0.041167 | 0.0 | 6.12 Comm | 0.016993 | 0.016993 | 0.016993 | 0.0 | 2.52 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.01 Modify | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.07 Other | | 0.04617 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27958 ave 27958 max 27958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27958 Ave neighs/atom = 241.017 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 : 1183606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183606 -515.66561 -515.66561 -32.875137 250.66526 -100.40027 -248.8904 -515.66561 0 1183700 -515.66579 -515.66579 -4.2294887 -8.172465 -3.2423017 -1.2736993 -515.66579 0 1183800 -515.6658 -515.6658 -1.2984283 -2.6594627 -0.13460594 -1.1012162 -515.6658 0 1183900 -515.6658 -515.6658 -0.90343848 -0.6502321 -0.4164546 -1.6436287 -515.6658 0 1184000 -515.6658 -515.6658 -1.0596155 -0.7019033 -0.059009469 -2.4179337 -515.6658 0 1184100 -515.6658 -515.6658 -0.020119891 -0.056927052 0.013729463 -0.017162084 -515.6658 0 1184192 -515.6658 -515.6658 0.00099160471 0.0025746441 -0.00035606713 0.00075623721 -515.6658 0 Loop time of 1.00956 on 1 procs for 586 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.665614635 -515.665796815 -515.665796815 Force two-norm initial, final = 0.294165 2.15863e-06 Force max component initial, final = 0.198034 2.03371e-06 Final line search alpha, max atom move = 1 2.03371e-06 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89459 | 0.89459 | 0.89459 | 0.0 | 88.61 Neigh | 0.015837 | 0.015837 | 0.015837 | 0.0 | 1.57 Comm | 0.023783 | 0.023783 | 0.023783 | 0.0 | 2.36 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.07 Other | | 0.07454 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27942 ave 27942 max 27942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27942 Ave neighs/atom = 240.879 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 : 1184192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184192 -515.66238 -515.66238 -6.2207128 107.44329 -67.775126 -58.330303 -515.66238 0 1184200 -515.66239 -515.66239 -2.4001206 -7.7589795 -5.428942 5.9875598 -515.66239 0 1184300 -515.6624 -515.6624 1.4605642 1.2824464 0.61524184 2.4840043 -515.6624 0 1184400 -515.6624 -515.6624 -0.47937616 0.0051185884 -1.0854402 -0.35780682 -515.6624 0 1184500 -515.6624 -515.6624 -0.046575523 0.42258024 -0.51444549 -0.047861321 -515.6624 0 1184600 -515.6624 -515.6624 -0.024377259 -0.083878903 -0.039949965 0.050697091 -515.6624 0 1184700 -515.6624 -515.6624 0.013288129 0.01071692 0.031742472 -0.0025950038 -515.6624 0 1184800 -515.6624 -515.6624 -0.00022696557 -0.00028045811 -0.00044616401 4.5725424e-05 -515.6624 0 1184900 -515.6624 -515.6624 -1.0044936e-05 -0.00013292468 -7.2569086e-05 0.00017535895 -515.6624 0 1185000 -515.6624 -515.6624 -5.6276187e-09 -9.3205321e-09 -5.9329357e-09 -1.6293882e-09 -515.6624 0 1185033 -515.6624 -515.6624 1.4519877e-08 2.9514878e-08 1.2574041e-08 1.4707116e-09 -515.6624 0 Loop time of 1.50038 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 = -515.662375835 -515.66239762 -515.66239762 Force two-norm initial, final = 0.112426 2.72397e-11 Force max component initial, final = 0.0848808 2.33156e-11 Final line search alpha, max atom move = 1 2.33156e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3434 | 1.3434 | 1.3434 | 0.0 | 89.54 Neigh | 0.0078917 | 0.0078917 | 0.0078917 | 0.0 | 0.53 Comm | 0.034634 | 0.034634 | 0.034634 | 0.0 | 2.31 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.02 Modify | 0.0010211 | 0.0010211 | 0.0010211 | 0.0 | 0.07 Other | | 0.1132 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27932 ave 27932 max 27932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27932 Ave neighs/atom = 240.793 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1185033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185033 -515.61549 -515.61549 19.405427 -51.2423 -31.934591 141.39317 -515.61549 0 1185100 -515.61568 -515.61568 -0.64656564 0.77448099 1.4369207 -4.1510986 -515.61568 0 1185200 -515.61568 -515.61568 1.5003546 1.5607787 1.2814579 1.6588273 -515.61568 0 1185300 -515.61568 -515.61568 0.066342509 -0.19422872 0.36344771 0.029808539 -515.61568 0 1185400 -515.61568 -515.61568 0.0047273989 0.060604856 0.078580493 -0.12500315 -515.61568 0 1185500 -515.61568 -515.61568 4.6036004e-05 -6.8700779e-05 5.2559368e-05 0.00015424942 -515.61568 0 1185533 -515.61568 -515.61568 -3.5563753e-06 1.7823329e-05 1.7277312e-05 -4.5769767e-05 -515.61568 0 Loop time of 0.853534 on 1 procs for 500 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.615490559 -515.61568381 -515.61568381 Force two-norm initial, final = 0.140678 7.3463e-08 Force max component initial, final = 0.111701 3.61569e-08 Final line search alpha, max atom move = 1 3.61569e-08 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75966 | 0.75966 | 0.75966 | 0.0 | 89.00 Neigh | 0.011016 | 0.011016 | 0.011016 | 0.0 | 1.29 Comm | 0.019823 | 0.019823 | 0.019823 | 0.0 | 2.32 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.07 Other | | 0.06229 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27932 ave 27932 max 27932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27932 Ave neighs/atom = 240.793 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 : 1185533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185533 -515.52774 -515.52774 46.758277 -201.03511 4.699432 336.61051 -515.52774 0 1185600 -515.52842 -515.52842 -4.1571401 -0.52935781 -6.8494064 -5.0926562 -515.52842 0 1185700 -515.52843 -515.52843 -0.43198804 -1.4558417 0.22083762 -0.060960047 -515.52843 0 1185800 -515.52843 -515.52843 0.7090214 0.22519371 0.8648606 1.0370099 -515.52843 0 1185900 -515.52843 -515.52843 0.079219109 0.95428954 -0.024116295 -0.69251592 -515.52843 0 1186000 -515.52843 -515.52843 0.0037600341 -0.0082902857 0.0056812374 0.01388915 -515.52843 0 1186080 -515.52843 -515.52843 -0.00042765563 0.00010425415 -0.0018703943 0.00048317323 -515.52843 0 Loop time of 0.959039 on 1 procs for 547 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.527744823 -515.5284308 -515.5284308 Force two-norm initial, final = 0.333964 1.72825e-06 Force max component initial, final = 0.26593 1.47769e-06 Final line search alpha, max atom move = 1 1.47769e-06 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84057 | 0.84057 | 0.84057 | 0.0 | 87.65 Neigh | 0.025532 | 0.025532 | 0.025532 | 0.0 | 2.66 Comm | 0.02334 | 0.02334 | 0.02334 | 0.0 | 2.43 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.07 Other | | 0.06883 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27924 ave 27924 max 27924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27924 Ave neighs/atom = 240.724 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 : 1186080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186080 -515.40558 -515.40558 77.864116 -319.57657 39.309707 513.85921 -515.40558 0 1186100 -515.40688 -515.40688 18.159567 8.181338 -23.547139 69.844502 -515.40688 0 1186200 -515.407 -515.407 -4.0556816 -3.9711975 -3.9404148 -4.2554324 -515.407 0 1186300 -515.407 -515.407 0.036838805 -0.20462192 0.071327029 0.24381131 -515.407 0 1186400 -515.407 -515.407 0.018384791 0.10164667 -0.012845993 -0.033646302 -515.407 0 1186500 -515.407 -515.407 0.00041117334 -0.00014474284 -0.0005450122 0.0019232751 -515.407 0 1186600 -515.407 -515.407 -2.7815765e-06 -1.5074844e-06 1.5493197e-06 -8.3865649e-06 -515.407 0 1186700 -515.407 -515.407 -1.4785298e-08 9.1058669e-08 -1.5207497e-07 1.6660411e-08 -515.407 0 1186744 -515.407 -515.407 -8.7032335e-08 -5.9292835e-08 -9.4252749e-08 -1.0755142e-07 -515.407 0 Loop time of 1.19977 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 = -515.405576433 -515.406998126 -515.406998126 Force two-norm initial, final = 0.509471 1.22608e-10 Force max component initial, final = 0.405986 8.49635e-11 Final line search alpha, max atom move = 1 8.49635e-11 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0323 | 1.0323 | 1.0323 | 0.0 | 86.04 Neigh | 0.050977 | 0.050977 | 0.050977 | 0.0 | 4.25 Comm | 0.029369 | 0.029369 | 0.029369 | 0.0 | 2.45 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.01 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.07 Other | | 0.08608 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27937 ave 27937 max 27937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27937 Ave neighs/atom = 240.836 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 : 1186744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186744 -515.25836 -515.25836 116.75694 -386.77599 70.754703 666.29212 -515.25836 0 1186800 -515.26052 -515.26052 -4.2855852 61.868191 -44.165018 -30.559928 -515.26052 0 1186900 -515.26064 -515.26064 1.2672384 1.6280829 0.90988272 1.2637497 -515.26064 0 1187000 -515.26064 -515.26064 0.085129009 0.74056009 0.69825079 -1.1834239 -515.26064 0 1187100 -515.26064 -515.26064 -0.00047571602 0.0085959353 0.0072943135 -0.017317397 -515.26064 0 1187200 -515.26064 -515.26064 -4.2057986e-06 -1.3832971e-05 -2.0913395e-05 2.212897e-05 -515.26064 0 1187271 -515.26064 -515.26064 7.6951972e-07 -8.9578636e-08 1.0349507e-06 1.3631871e-06 -515.26064 0 Loop time of 0.951531 on 1 procs for 527 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.25835633 -515.260640298 -515.260640298 Force two-norm initial, final = 0.647413 1.3919e-09 Force max component initial, final = 0.526475 1.07699e-09 Final line search alpha, max atom move = 1 1.07699e-09 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81273 | 0.81273 | 0.81273 | 0.0 | 85.41 Neigh | 0.045892 | 0.045892 | 0.045892 | 0.0 | 4.82 Comm | 0.024314 | 0.024314 | 0.024314 | 0.0 | 2.56 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.07 Other | | 0.06783 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27945 ave 27945 max 27945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27945 Ave neighs/atom = 240.905 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 : 1187271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187271 -515.09747 -515.09747 166.72728 -389.2932 97.767356 791.7077 -515.09747 0 1187300 -515.10031 -515.10031 -47.583888 9.6683814 -40.472919 -111.94713 -515.10031 0 1187400 -515.10061 -515.10061 4.8597908 8.7467328 12.098923 -6.2662838 -515.10061 0 1187500 -515.10061 -515.10061 -3.7577797 -7.5702008 -1.553841 -2.1492975 -515.10061 0 1187600 -515.10061 -515.10061 -1.9422858 -1.5292436 0.38538046 -4.6829941 -515.10061 0 1187700 -515.10061 -515.10061 0.68596294 0.2591173 1.1679688 0.63080277 -515.10061 0 1187800 -515.10061 -515.10061 0.0084848665 -0.010005729 0.027133343 0.0083269854 -515.10061 0 1187838 -515.10061 -515.10061 0.0076987758 0.00051998649 0.014376141 0.0082001996 -515.10061 0 Loop time of 0.965432 on 1 procs for 567 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.097465046 -515.10061457 -515.10061457 Force two-norm initial, final = 0.742123 1.3944e-05 Force max component initial, final = 0.625675 1.13629e-05 Final line search alpha, max atom move = 1 1.13629e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83542 | 0.83542 | 0.83542 | 0.0 | 86.53 Neigh | 0.038085 | 0.038085 | 0.038085 | 0.0 | 3.94 Comm | 0.023637 | 0.023637 | 0.023637 | 0.0 | 2.45 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.06 Other | | 0.06748 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27929 ave 27929 max 27929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27929 Ave neighs/atom = 240.767 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 : 1187838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187838 -514.93515 -514.93515 221.55543 -333.14338 113.70412 884.10554 -514.93515 0 1187900 -514.93893 -514.93893 24.550805 -24.471399 19.179438 78.944377 -514.93893 0 1188000 -514.93901 -514.93901 -0.59621806 -0.15211263 -0.20371729 -1.4328243 -514.93901 0 1188100 -514.93901 -514.93901 0.10327285 0.54632267 0.0066246367 -0.24312874 -514.93901 0 1188200 -514.93901 -514.93901 -0.065659096 -0.031639665 -0.027344824 -0.1379928 -514.93901 0 1188300 -514.93901 -514.93901 8.4512053e-06 8.2499544e-05 0.00019475135 -0.00025189728 -514.93901 0 1188400 -514.93901 -514.93901 1.9921224e-07 9.5062275e-07 -9.1507286e-07 5.6208684e-07 -514.93901 0 1188475 -514.93901 -514.93901 -2.97122e-08 -3.9037867e-08 -9.4320539e-08 4.4221805e-08 -514.93901 0 Loop time of 1.11716 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 = -514.935145661 -514.939009795 -514.939009795 Force two-norm initial, final = 0.795152 8.83473e-11 Force max component initial, final = 0.698858 7.45751e-11 Final line search alpha, max atom move = 1 7.45751e-11 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96301 | 0.96301 | 0.96301 | 0.0 | 86.20 Neigh | 0.046438 | 0.046438 | 0.046438 | 0.0 | 4.16 Comm | 0.027463 | 0.027463 | 0.027463 | 0.0 | 2.46 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 0.06 Other | | 0.07941 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27925 ave 27925 max 27925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27925 Ave neighs/atom = 240.733 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 : 1188475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188475 -514.783 -514.783 267.80172 -238.67691 115.57656 926.50553 -514.783 0 1188500 -514.78665 -514.78665 34.845823 79.174569 22.344736 3.0181648 -514.78665 0 1188600 -514.7872 -514.7872 -7.8085883 -15.667022 -9.512041 1.7532985 -514.7872 0 1188700 -514.78722 -514.78722 0.39822466 2.1521584 -3.4671516 2.5096672 -514.78722 0 1188800 -514.78722 -514.78722 0.067616434 -0.2403742 -0.080665998 0.5238895 -514.78722 0 1188900 -514.78722 -514.78722 0.011319084 -0.011245433 0.021242855 0.02395983 -514.78722 0 1189000 -514.78722 -514.78722 6.3440688e-06 2.8539056e-05 7.9026413e-05 -8.8533263e-05 -514.78722 0 1189100 -514.78722 -514.78722 -2.1629897e-05 -1.4542075e-05 -2.3782146e-05 -2.6565472e-05 -514.78722 0 1189200 -514.78722 -514.78722 -3.0362166e-08 -1.0300362e-07 5.3463402e-07 -5.227169e-07 -514.78722 0 1189300 -514.78722 -514.78722 -1.8922452e-09 5.8605281e-08 -5.6291523e-08 -7.9904937e-09 -514.78722 0 1189312 -514.78722 -514.78722 -1.8499229e-08 -1.2551579e-08 -5.4828411e-08 1.1882304e-08 -514.78722 0 Loop time of 1.4672 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 = -514.7830039 -514.78722382 -514.78722382 Force two-norm initial, final = 0.804381 4.58263e-11 Force max component initial, final = 0.732603 4.3368e-11 Final line search alpha, max atom move = 1 4.3368e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2582 | 1.2582 | 1.2582 | 0.0 | 85.76 Neigh | 0.067993 | 0.067993 | 0.067993 | 0.0 | 4.63 Comm | 0.036303 | 0.036303 | 0.036303 | 0.0 | 2.47 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.00097752 | 0.00097752 | 0.00097752 | 0.0 | 0.07 Other | | 0.1035 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27917 ave 27917 max 27917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27917 Ave neighs/atom = 240.664 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 : 1189312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189312 -514.65047 -514.65047 293.0366 -131.03621 105.09977 905.04624 -514.65047 0 1189400 -514.65447 -514.65447 -2.9163103 -2.0782894 -5.215176 -1.4554656 -514.65447 0 1189500 -514.65451 -514.65451 3.3202459 2.3695202 5.45273 2.1384874 -514.65451 0 1189600 -514.65451 -514.65451 -2.1253943 -6.8033429 2.6395483 -2.2123884 -514.65451 0 1189700 -514.65452 -514.65452 -0.065192309 -1.4797225 -0.32696299 1.6111085 -514.65452 0 1189800 -514.65452 -514.65452 -0.73618456 -0.97707782 -0.78461093 -0.44686494 -514.65452 0 1189900 -514.65452 -514.65452 -0.20405408 -0.12039657 -0.13608605 -0.3556796 -514.65452 0 1190000 -514.65452 -514.65452 0.054671736 0.10763827 0.06284276 -0.0064658188 -514.65452 0 1190100 -514.65452 -514.65452 -0.0096476043 -0.009523142 -0.010528649 -0.0088910221 -514.65452 0 1190135 -514.65452 -514.65452 -0.00030821054 -0.00082394877 -9.4198481e-06 -9.1263015e-05 -514.65452 0 Loop time of 1.48831 on 1 procs for 823 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.650465729 -514.654515612 -514.654515612 Force two-norm initial, final = 0.766941 6.59033e-07 Force max component initial, final = 0.71591 6.5207e-07 Final line search alpha, max atom move = 1 6.5207e-07 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2854 | 1.2854 | 1.2854 | 0.0 | 86.37 Neigh | 0.055257 | 0.055257 | 0.055257 | 0.0 | 3.71 Comm | 0.03722 | 0.03722 | 0.03722 | 0.0 | 2.50 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.02 Modify | 0.00096655 | 0.00096655 | 0.00096655 | 0.0 | 0.06 Other | | 0.1092 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27906 ave 27906 max 27906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27906 Ave neighs/atom = 240.569 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1190135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190135 -514.54381 -514.54381 290.18333 -34.854798 86.335509 819.06927 -514.54381 0 1190200 -514.54702 -514.54702 -19.058758 -14.989802 -82.361445 40.174971 -514.54702 0 1190300 -514.54712 -514.54712 -5.4628331 4.8131642 -7.4126761 -13.788987 -514.54712 0 1190400 -514.54715 -514.54715 -2.7641333 0.093637455 -2.9936996 -5.3923378 -514.54715 0 1190500 -514.54715 -514.54715 0.061834399 0.0258783 -0.0031338324 0.16275873 -514.54715 0 1190600 -514.54715 -514.54715 0.028078608 0.059429019 -0.017968005 0.042774812 -514.54715 0 1190700 -514.54715 -514.54715 0.0024193675 0.0032565895 0.0018082916 0.0021932216 -514.54715 0 1190800 -514.54715 -514.54715 -2.0739947e-08 -6.9276397e-08 6.1585002e-06 -6.1514437e-06 -514.54715 0 1190900 -514.54715 -514.54715 9.4583682e-09 8.7252857e-08 3.9074303e-07 -4.4962079e-07 -514.54715 0 1190923 -514.54715 -514.54715 -2.1203905e-08 -2.4652881e-08 -2.4963508e-08 -1.3995327e-08 -514.54715 0 Loop time of 1.41989 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 = -514.543807389 -514.547148285 -514.547148285 Force two-norm initial, final = 0.684909 4.45361e-11 Force max component initial, final = 0.648179 1.97636e-11 Final line search alpha, max atom move = 1 1.97636e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1953 | 1.1953 | 1.1953 | 0.0 | 84.18 Neigh | 0.085718 | 0.085718 | 0.085718 | 0.0 | 6.04 Comm | 0.036526 | 0.036526 | 0.036526 | 0.0 | 2.57 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00094342 | 0.00094342 | 0.00094342 | 0.0 | 0.07 Other | | 0.1012 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27889 ave 27889 max 27889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27889 Ave neighs/atom = 240.422 Neighbor list builds = 128 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1190923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190923 -514.46616 -514.46616 252.23553 21.520839 63.077787 672.10796 -514.46616 0 1191000 -514.46834 -514.46834 -4.0326991 5.4023483 -9.7285037 -7.7719419 -514.46834 0 1191100 -514.4684 -514.4684 -1.3412764 -3.7452851 -2.1702124 1.8916682 -514.4684 0 1191200 -514.4684 -514.4684 -0.62650093 -1.8558492 1.2737522 -1.2974058 -514.4684 0 1191300 -514.4684 -514.4684 -0.037187742 -1.4787262 0.49707846 0.87008447 -514.4684 0 1191400 -514.4684 -514.4684 0.0093651042 0.0075170197 0.011155853 0.0094224401 -514.4684 0 1191500 -514.4684 -514.4684 0.0027428972 0.0029281208 0.00062976726 0.0046708037 -514.4684 0 1191576 -514.4684 -514.4684 2.4585572e-05 -0.00018773591 0.00014244691 0.00011904572 -514.4684 0 Loop time of 1.17166 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 = -514.466157392 -514.468397242 -514.468397242 Force two-norm initial, final = 0.558974 2.09907e-07 Force max component initial, final = 0.53211 1.48683e-07 Final line search alpha, max atom move = 1 1.48683e-07 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.008 | 1.008 | 1.008 | 0.0 | 86.03 Neigh | 0.048262 | 0.048262 | 0.048262 | 0.0 | 4.12 Comm | 0.02915 | 0.02915 | 0.02915 | 0.0 | 2.49 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.07 Other | | 0.08533 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27861 ave 27861 max 27861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27861 Ave neighs/atom = 240.181 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 : 1191576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191576 -514.41826 -514.41826 183.80956 36.358587 38.215187 476.85491 -514.41826 0 1191600 -514.41913 -514.41913 -16.280334 -39.67025 -10.892349 1.7215986 -514.41913 0 1191700 -514.41934 -514.41934 5.1338273 9.6054079 3.1644583 2.6316157 -514.41934 0 1191800 -514.41934 -514.41934 -0.41591163 -1.956849 -0.046383626 0.75549777 -514.41934 0 1191900 -514.41934 -514.41934 0.58284192 0.64893937 -0.1657544 1.2653408 -514.41934 0 1192000 -514.41934 -514.41934 -0.19053178 -0.52871592 0.31786182 -0.36074124 -514.41934 0 1192100 -514.41934 -514.41934 0.05479964 0.090304261 0.0343431 0.039751558 -514.41934 0 1192200 -514.41934 -514.41934 0.0075531675 0.0044223349 0.0074762251 0.010760942 -514.41934 0 1192300 -514.41934 -514.41934 4.3463642e-07 2.4196244e-06 -1.8264308e-06 7.1071567e-07 -514.41934 0 1192400 -514.41934 -514.41934 4.7386553e-07 1.7986426e-07 8.0056031e-07 4.4117203e-07 -514.41934 0 1192452 -514.41934 -514.41934 6.5547371e-09 1.0278552e-08 -6.8552643e-10 1.0071185e-08 -514.41934 0 Loop time of 1.52955 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 = -514.418261032 -514.419344177 -514.419344177 Force two-norm initial, final = 0.394862 2.03091e-11 Force max component initial, final = 0.377672 8.14266e-12 Final line search alpha, max atom move = 1 8.14266e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3285 | 1.3285 | 1.3285 | 0.0 | 86.86 Neigh | 0.051183 | 0.051183 | 0.051183 | 0.0 | 3.35 Comm | 0.037642 | 0.037642 | 0.037642 | 0.0 | 2.46 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.00098705 | 0.00098705 | 0.00098705 | 0.0 | 0.06 Other | | 0.111 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27867 ave 27867 max 27867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27867 Ave neighs/atom = 240.233 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 : 1192452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192452 -514.39969 -514.39969 99.5387 29.697787 15.595057 253.32326 -514.39969 0 1192500 -514.39994 -514.39994 0.90022351 14.992922 5.6164672 -17.908719 -514.39994 0 1192600 -514.39996 -514.39996 -1.4987715 -2.2213138 0.56968682 -2.8446876 -514.39996 0 1192700 -514.39996 -514.39996 -1.2762789 -1.703434 -2.486488 0.36108524 -514.39996 0 1192800 -514.39996 -514.39996 -0.042584006 -0.074894818 0.13460862 -0.18746582 -514.39996 0 1192900 -514.39996 -514.39996 0.0044054544 0.019396913 0.0022818646 -0.0084624149 -514.39996 0 1192920 -514.39996 -514.39996 -0.00073892127 -0.00073651001 -0.00094150564 -0.00053874815 -514.39996 0 Loop time of 0.84389 on 1 procs for 468 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.399694949 -514.399959819 -514.399959819 Force two-norm initial, final = 0.20813 2.38187e-06 Force max component initial, final = 0.20069 7.46003e-07 Final line search alpha, max atom move = 1 7.46003e-07 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7306 | 0.7306 | 0.7306 | 0.0 | 86.58 Neigh | 0.030369 | 0.030369 | 0.030369 | 0.0 | 3.60 Comm | 0.020655 | 0.020655 | 0.020655 | 0.0 | 2.45 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00055933 | 0.00055933 | 0.00055933 | 0.0 | 0.07 Other | | 0.06158 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27857 ave 27857 max 27857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27857 Ave neighs/atom = 240.147 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 : 1192920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192920 -514.40985 -514.40985 7.2225712 9.6262574 -5.6290781 17.670534 -514.40985 0 1193000 -514.40989 -514.40989 0.39987412 1.6249418 -0.61372448 0.18840502 -514.40989 0 1193100 -514.40989 -514.40989 0.5022385 0.93556045 0.43597396 0.13518109 -514.40989 0 1193200 -514.40989 -514.40989 0.69963784 -0.28364518 1.9706761 0.41188258 -514.40989 0 1193300 -514.40989 -514.40989 -0.011880148 0.40998119 -0.25245261 -0.19316903 -514.40989 0 1193400 -514.40989 -514.40989 -0.00033984891 -0.0032930775 0.00077440443 0.0014991264 -514.40989 0 1193500 -514.40989 -514.40989 -2.6989729e-05 2.1538081e-05 -8.814285e-05 -1.4364419e-05 -514.40989 0 1193600 -514.40989 -514.40989 -4.8499794e-08 -1.5602123e-08 -7.3156244e-08 -5.6741014e-08 -514.40989 0 1193638 -514.40989 -514.40989 -1.4711235e-08 -2.4477129e-08 -9.3759333e-09 -1.0280641e-08 -514.40989 0 Loop time of 1.23404 on 1 procs for 718 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.409850864 -514.409887885 -514.409887885 Force two-norm initial, final = 0.03096 2.36329e-11 Force max component initial, final = 0.0140011 1.93941e-11 Final line search alpha, max atom move = 1 1.93941e-11 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1005 | 1.1005 | 1.1005 | 0.0 | 89.18 Neigh | 0.010696 | 0.010696 | 0.010696 | 0.0 | 0.87 Comm | 0.029055 | 0.029055 | 0.029055 | 0.0 | 2.35 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.07 Other | | 0.09276 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27873 ave 27873 max 27873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27873 Ave neighs/atom = 240.284 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 : 1193638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193638 -514.44825 -514.44825 -86.629293 -14.446599 -26.86945 -218.57183 -514.44825 0 1193700 -514.44869 -514.44869 0.010667563 1.489851 -0.85703998 -0.60080836 -514.44869 0 1193800 -514.44871 -514.44871 0.38607319 1.3118433 -0.60061333 0.44698958 -514.44871 0 1193900 -514.44871 -514.44871 0.64341648 0.23192995 0.47602678 1.2222927 -514.44871 0 1194000 -514.44871 -514.44871 -0.19430327 0.072112268 -0.26274981 -0.39227227 -514.44871 0 1194080 -514.44871 -514.44871 0.01088172 0.020029817 0.0035533133 0.0090620282 -514.44871 0 Loop time of 0.779385 on 1 procs for 442 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.448245417 -514.44870664 -514.44870664 Force two-norm initial, final = 0.193196 1.7761e-05 Force max component initial, final = 0.173182 1.58682e-05 Final line search alpha, max atom move = 1 1.58682e-05 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66645 | 0.66645 | 0.66645 | 0.0 | 85.51 Neigh | 0.037212 | 0.037212 | 0.037212 | 0.0 | 4.77 Comm | 0.019477 | 0.019477 | 0.019477 | 0.0 | 2.50 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.06 Other | | 0.05567 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27867 ave 27867 max 27867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27867 Ave neighs/atom = 240.233 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 : 1194080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194080 -514.51467 -514.51467 -177.17398 -33.149138 -49.930619 -448.44219 -514.51467 0 1194100 -514.51582 -514.51582 70.738043 49.43045 84.54716 78.236518 -514.51582 0 1194200 -514.51608 -514.51608 3.3040881 5.2726015 5.759978 -1.1203152 -514.51608 0 1194300 -514.51608 -514.51608 3.2959304 5.3849767 5.0827122 -0.57989758 -514.51608 0 1194400 -514.51609 -514.51609 1.6970267 2.9810185 0.17138844 1.9386731 -514.51609 0 1194500 -514.51609 -514.51609 0.15202689 -0.80420088 -0.27847545 1.538757 -514.51609 0 1194600 -514.51609 -514.51609 0.86745153 0.33676612 1.1017821 1.1638064 -514.51609 0 1194700 -514.51609 -514.51609 -0.050840131 0.47224426 -0.21870553 -0.40605912 -514.51609 0 1194800 -514.51609 -514.51609 -0.043943075 0.69214929 0.45059492 -1.2745734 -514.51609 0 1194900 -514.51609 -514.51609 0.0096603235 0.027717654 -0.0059966938 0.0072600103 -514.51609 0 1195000 -514.51609 -514.51609 5.780838e-05 6.9203084e-05 -6.1657011e-05 0.00016587907 -514.51609 0 1195041 -514.51609 -514.51609 -3.3361382e-05 -0.00042857572 0.00010594279 0.00022254878 -514.51609 0 Loop time of 1.63976 on 1 procs for 961 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.514666003 -514.516092329 -514.516092329 Force two-norm initial, final = 0.384522 3.92159e-07 Force max component initial, final = 0.35526 3.39437e-07 Final line search alpha, max atom move = 1 3.39437e-07 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4438 | 1.4438 | 1.4438 | 0.0 | 88.05 Neigh | 0.034646 | 0.034646 | 0.034646 | 0.0 | 2.11 Comm | 0.039895 | 0.039895 | 0.039895 | 0.0 | 2.43 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.02 Modify | 0.0010993 | 0.0010993 | 0.0010993 | 0.0 | 0.07 Other | | 0.1201 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27899 ave 27899 max 27899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27899 Ave neighs/atom = 240.509 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 : 1195041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195041 -514.60886 -514.60886 -250.22172 -21.506575 -72.930877 -656.22771 -514.60886 0 1195100 -514.61134 -514.61134 -10.10246 31.887682 -67.707167 5.5121052 -514.61134 0 1195200 -514.61149 -514.61149 -0.80917127 1.4321826 10.415807 -14.275503 -514.61149 0 1195300 -514.61151 -514.61151 -1.3470934 -0.74588432 -4.4516224 1.1562266 -514.61151 0 1195400 -514.61151 -514.61151 -0.60483263 -0.64696203 -0.54021057 -0.6273253 -514.61151 0 1195500 -514.61151 -514.61151 -0.82325476 -1.9408509 -0.90653736 0.377624 -514.61151 0 1195600 -514.61151 -514.61151 -0.17066271 0.23854082 -0.35533427 -0.39519469 -514.61151 0 1195700 -514.61151 -514.61151 -0.036002052 -0.0072358418 -0.058614592 -0.042155722 -514.61151 0 1195800 -514.61151 -514.61151 2.9135286e-05 4.0685403e-05 7.5636348e-05 -2.8915891e-05 -514.61151 0 1195900 -514.61151 -514.61151 3.9811029e-09 4.1559008e-09 -2.0875872e-10 7.9961666e-09 -514.61151 0 1195901 -514.61151 -514.61151 -4.2647618e-09 -3.7725527e-09 -4.0909102e-09 -4.9308226e-09 -514.61151 0 Loop time of 1.54833 on 1 procs for 860 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.608857639 -514.611509465 -514.611509465 Force two-norm initial, final = 0.556427 8.29379e-12 Force max component initial, final = 0.519721 3.90501e-12 Final line search alpha, max atom move = 1 3.90501e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3101 | 1.3101 | 1.3101 | 0.0 | 84.61 Neigh | 0.087851 | 0.087851 | 0.087851 | 0.0 | 5.67 Comm | 0.039226 | 0.039226 | 0.039226 | 0.0 | 2.53 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.02 Modify | 0.00095749 | 0.00095749 | 0.00095749 | 0.0 | 0.06 Other | | 0.11 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27918 ave 27918 max 27918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27918 Ave neighs/atom = 240.672 Neighbor list builds = 123 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 : 1195901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195901 -514.72944 -514.72944 -294.45872 32.316548 -92.971934 -822.72078 -514.72944 0 1196000 -514.73317 -514.73317 -4.3985581 2.4908856 -2.2931841 -13.393376 -514.73317 0 1196100 -514.7332 -514.7332 3.263204 3.6175098 2.1629765 4.0091259 -514.7332 0 1196200 -514.7332 -514.7332 -0.31643995 -2.4115042 0.66609454 0.79608978 -514.7332 0 1196300 -514.7332 -514.7332 2.0472519 0.632605 3.1702407 2.3389101 -514.7332 0 1196400 -514.7332 -514.7332 0.13246281 0.094014645 -0.054078629 0.3574524 -514.7332 0 1196500 -514.7332 -514.7332 0.015904216 0.014868503 0.0067939891 0.026050154 -514.7332 0 1196600 -514.7332 -514.7332 0.0051142916 0.0044260025 0.012466341 -0.001549469 -514.7332 0 1196700 -514.7332 -514.7332 -0.0011632704 -0.0011928221 -0.0012509585 -0.0010460306 -514.7332 0 1196800 -514.7332 -514.7332 1.447838e-06 1.3500527e-05 1.1286141e-05 -2.0443155e-05 -514.7332 0 1196900 -514.7332 -514.7332 -2.1801543e-09 -8.8212036e-09 -7.8863502e-11 2.3596044e-09 -514.7332 0 1196984 -514.7332 -514.7332 5.3515884e-09 3.3301854e-09 6.5986322e-09 6.1259477e-09 -514.7332 0 Loop time of 1.88029 on 1 procs for 1083 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.72943986 -514.733197412 -514.733197412 Force two-norm initial, final = 0.694635 8.98747e-12 Force max component initial, final = 0.651333 5.22188e-12 Final line search alpha, max atom move = 1 5.22188e-12 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6332 | 1.6332 | 1.6332 | 0.0 | 86.86 Neigh | 0.061822 | 0.061822 | 0.061822 | 0.0 | 3.29 Comm | 0.045826 | 0.045826 | 0.045826 | 0.0 | 2.44 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.01 Modify | 0.0012462 | 0.0012462 | 0.0012462 | 0.0 | 0.07 Other | | 0.138 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27944 ave 27944 max 27944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27944 Ave neighs/atom = 240.897 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 : 1196984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196984 -514.87254 -514.87254 -309.5495 113.2334 -107.97842 -933.90349 -514.87254 0 1197000 -514.87619 -514.87619 -105.87946 -120.46988 -132.18126 -64.987255 -514.87619 0 1197100 -514.87695 -514.87695 -23.206087 -41.494852 -20.521743 -7.6016659 -514.87695 0 1197200 -514.87697 -514.87697 8.2237896 8.3495485 3.8336791 12.488141 -514.87697 0 1197300 -514.87697 -514.87697 -0.56624647 -1.5768162 1.2940329 -1.415956 -514.87697 0 1197400 -514.87697 -514.87697 0.27115188 -0.36538435 0.94027788 0.23856211 -514.87697 0 1197500 -514.87697 -514.87697 0.01312852 0.042823973 -0.10201078 0.09857237 -514.87697 0 1197558 -514.87697 -514.87697 -0.0056371865 -0.012241754 0.0017297774 -0.0063995827 -514.87697 0 Loop time of 1.06683 on 1 procs for 574 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.872539378 -514.876969662 -514.876969662 Force two-norm initial, final = 0.791159 1.16438e-05 Force max component initial, final = 0.739042 9.68279e-06 Final line search alpha, max atom move = 1 9.68279e-06 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88661 | 0.88661 | 0.88661 | 0.0 | 83.11 Neigh | 0.076186 | 0.076186 | 0.076186 | 0.0 | 7.14 Comm | 0.027892 | 0.027892 | 0.027892 | 0.0 | 2.61 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.07 Other | | 0.07526 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27944 ave 27944 max 27944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27944 Ave neighs/atom = 240.897 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 : 1197558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197558 -515.03106 -515.03106 -295.70447 205.50721 -113.84514 -978.77547 -515.03106 0 1197600 -515.03529 -515.03529 -32.118354 -30.780187 -50.995942 -14.578933 -515.03529 0 1197700 -515.03554 -515.03554 15.723541 33.522732 -8.0115291 21.65942 -515.03554 0 1197800 -515.03556 -515.03556 -7.9452849 -1.5631335 -9.1894519 -13.083269 -515.03556 0 1197900 -515.03556 -515.03556 1.4838727 2.518854 1.0795697 0.85319431 -515.03556 0 1198000 -515.03557 -515.03557 -0.0071356829 -0.088669729 0.13007043 -0.062807749 -515.03557 0 1198100 -515.03557 -515.03557 -0.0072838741 -0.0086241644 0.0019608988 -0.015188357 -515.03557 0 1198139 -515.03557 -515.03557 0.0011435733 0.00010885854 0.0019649186 0.0013569428 -515.03557 0 Loop time of 1.11191 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 = -515.031062539 -515.035565899 -515.035565899 Force two-norm initial, final = 0.838507 1.92196e-06 Force max component initial, final = 0.774226 1.55378e-06 Final line search alpha, max atom move = 1 1.55378e-06 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89818 | 0.89818 | 0.89818 | 0.0 | 80.78 Neigh | 0.10719 | 0.10719 | 0.10719 | 0.0 | 9.64 Comm | 0.029853 | 0.029853 | 0.029853 | 0.0 | 2.68 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.06 Other | | 0.0758 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27940 ave 27940 max 27940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27940 Ave neighs/atom = 240.862 Neighbor list builds = 143 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 : 1198139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198139 -515.19494 -515.19494 -260.88189 286.28719 -108.62244 -960.31042 -515.19494 0 1198200 -515.19887 -515.19887 -2.4219501 -10.770957 9.9238159 -6.4187089 -515.19887 0 1198300 -515.19898 -515.19898 0.28145481 -1.8593411 5.8519107 -3.1482052 -515.19898 0 1198400 -515.19898 -515.19898 0.35805967 -0.28703327 3.0933134 -1.7321011 -515.19898 0 1198500 -515.19898 -515.19898 0.058213715 0.50039783 -0.14700356 -0.17875313 -515.19898 0 1198535 -515.19898 -515.19898 -0.015161686 0.029351346 0.0058178366 -0.080654239 -515.19898 0 Loop time of 0.717563 on 1 procs for 396 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.194938799 -515.198977581 -515.198977581 Force two-norm initial, final = 0.836907 0.000103998 Force max component initial, final = 0.759334 6.3782e-05 Final line search alpha, max atom move = 1 6.3782e-05 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61032 | 0.61032 | 0.61032 | 0.0 | 85.05 Neigh | 0.036767 | 0.036767 | 0.036767 | 0.0 | 5.12 Comm | 0.018046 | 0.018046 | 0.018046 | 0.0 | 2.51 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.07 Other | | 0.05187 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27940 ave 27940 max 27940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27940 Ave neighs/atom = 240.862 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 : 1198535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198535 -515.3523 -515.3523 -216.33951 331.43506 -92.845784 -887.60781 -515.3523 0 1198600 -515.35526 -515.35526 32.646331 69.932621 -12.124673 40.131044 -515.35526 0 1198700 -515.35552 -515.35552 3.5562998 -3.9114883 14.382211 0.19817642 -515.35552 0 1198800 -515.35552 -515.35552 -2.4615675 -2.2394388 -6.2539203 1.1086566 -515.35552 0 1198900 -515.35552 -515.35552 0.097072208 0.066645272 -0.0073479109 0.23191926 -515.35552 0 1199000 -515.35552 -515.35552 0.026665052 0.023645907 0.031716983 0.024632267 -515.35552 0 1199100 -515.35552 -515.35552 0.0023034739 0.0035086971 0.0022474631 0.0011542615 -515.35552 0 1199162 -515.35552 -515.35552 0.0053989079 0.0080684789 0.010287785 -0.0021595405 -515.35552 0 Loop time of 1.12285 on 1 procs for 627 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.352301034 -515.355518776 -515.355518776 Force two-norm initial, final = 0.787562 1.05973e-05 Force max component initial, final = 0.701627 8.13079e-06 Final line search alpha, max atom move = 1 8.13079e-06 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95867 | 0.95867 | 0.95867 | 0.0 | 85.38 Neigh | 0.053646 | 0.053646 | 0.053646 | 0.0 | 4.78 Comm | 0.028311 | 0.028311 | 0.028311 | 0.0 | 2.52 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.07 Other | | 0.0813 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27946 ave 27946 max 27946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27946 Ave neighs/atom = 240.914 Neighbor list builds = 83 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1199162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199162 -515.49101 -515.49101 -172.99211 319.99298 -71.37902 -767.59029 -515.49101 0 1199200 -515.49309 -515.49309 -9.9850187 -22.595107 25.190127 -32.550076 -515.49309 0 1199300 -515.49325 -515.49325 -0.42818488 -1.3651693 -5.4464049 5.5270196 -515.49325 0 1199400 -515.49325 -515.49325 0.97233747 0.84544442 0.87553963 1.1960284 -515.49325 0 1199500 -515.49325 -515.49325 0.58145713 0.48131204 0.52160812 0.74145123 -515.49325 0 1199600 -515.49325 -515.49325 -0.17840767 -0.24894534 -0.10571534 -0.18056234 -515.49325 0 1199700 -515.49325 -515.49325 -0.026245832 -0.056484312 0.002776922 -0.025030105 -515.49325 0 1199800 -515.49325 -515.49325 -0.15617666 -0.27256348 -0.053821781 -0.14214472 -515.49325 0 1199900 -515.49325 -515.49325 -0.0061827501 -0.0084913435 -0.0063349486 -0.0037219582 -515.49325 0 1200000 -515.49325 -515.49325 -3.6157076e-06 -5.1357875e-05 0.00017680508 -0.00013629432 -515.49325 0 1200100 -515.49325 -515.49325 1.7498963e-08 -3.2764553e-07 3.7089321e-07 9.249205e-09 -515.49325 0 1200106 -515.49325 -515.49325 8.5523168e-07 1.4058347e-09 1.9165296e-06 6.4775962e-07 -515.49325 0 Loop time of 1.61185 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 = -515.491012144 -515.493254233 -515.493254233 Force two-norm initial, final = 0.6882 1.60763e-09 Force max component initial, final = 0.606609 1.51442e-09 Final line search alpha, max atom move = 1 1.51442e-09 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.408 | 1.408 | 1.408 | 0.0 | 87.36 Neigh | 0.044832 | 0.044832 | 0.044832 | 0.0 | 2.78 Comm | 0.03915 | 0.03915 | 0.03915 | 0.0 | 2.43 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.01 Modify | 0.0011332 | 0.0011332 | 0.0011332 | 0.0 | 0.07 Other | | 0.1184 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27920 ave 27920 max 27920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27920 Ave neighs/atom = 240.69 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 : 1200106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200106 -515.60016 -515.60016 -134.83819 248.9456 -45.192411 -608.26775 -515.60016 0 1200200 -515.60143 -515.60143 5.1179502 11.294183 5.5550092 -1.4953415 -515.60143 0 1200300 -515.60146 -515.60146 1.812396 3.2640606 0.087880863 2.0852465 -515.60146 0 1200400 -515.60146 -515.60146 0.04440559 0.85350984 -0.19513864 -0.52515443 -515.60146 0 1200500 -515.60146 -515.60146 0.18681816 -0.17322401 -0.090896833 0.82457534 -515.60146 0 1200600 -515.60146 -515.60146 0.034107686 0.054963992 0.0048816971 0.042477369 -515.60146 0 1200700 -515.60146 -515.60146 0.057076612 0.0698405 0.090854833 0.010534502 -515.60146 0 1200800 -515.60146 -515.60146 0.00589565 -0.0023773447 0.0020694362 0.017994859 -515.60146 0 1200900 -515.60146 -515.60146 3.2906815e-05 0.00045210507 -7.189341e-05 -0.00028149121 -515.60146 0 1200989 -515.60146 -515.60146 7.4589937e-07 7.6765225e-07 1.211566e-06 2.5847989e-07 -515.60146 0 Loop time of 1.50342 on 1 procs for 883 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.600157974 -515.601459845 -515.601459845 Force two-norm initial, final = 0.541733 1.15627e-09 Force max component initial, final = 0.480614 9.57223e-10 Final line search alpha, max atom move = 1 9.57223e-10 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3114 | 1.3114 | 1.3114 | 0.0 | 87.23 Neigh | 0.04366 | 0.04366 | 0.04366 | 0.0 | 2.90 Comm | 0.036904 | 0.036904 | 0.036904 | 0.0 | 2.45 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.0010765 | 0.0010765 | 0.0010765 | 0.0 | 0.07 Other | | 0.1102 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27925 ave 27925 max 27925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27925 Ave neighs/atom = 240.733 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 : 1200989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200989 -515.67126 -515.67126 -100.91203 129.60284 -13.280287 -419.05865 -515.67126 0 1201000 -515.67169 -515.67169 -18.374404 -24.506861 -46.668086 16.051736 -515.67169 0 1201100 -515.67182 -515.67182 6.086973 3.2250653 12.942903 2.0929502 -515.67182 0 1201200 -515.67182 -515.67182 3.5935066 -1.3741795 7.2797888 4.8749107 -515.67182 0 1201300 -515.67182 -515.67182 0.31920375 0.39329119 0.39650182 0.16781825 -515.67182 0 1201400 -515.67182 -515.67182 -4.0155389e-05 -4.1150551e-05 -8.9559552e-06 -7.0359661e-05 -515.67182 0 1201500 -515.67182 -515.67182 2.8965256e-06 4.0487985e-06 3.904728e-06 7.360502e-07 -515.67182 0 1201569 -515.67182 -515.67182 -1.4524223e-08 -1.2924017e-08 -1.4263425e-08 -1.6385226e-08 -515.67182 0 Loop time of 0.959513 on 1 procs for 580 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.671263387 -515.671819313 -515.671819313 Force two-norm initial, final = 0.359979 2.61004e-11 Force max component initial, final = 0.331071 1.29459e-11 Final line search alpha, max atom move = 1 1.29459e-11 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84414 | 0.84414 | 0.84414 | 0.0 | 87.98 Neigh | 0.022327 | 0.022327 | 0.022327 | 0.0 | 2.33 Comm | 0.023192 | 0.023192 | 0.023192 | 0.0 | 2.42 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.01 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.07 Other | | 0.06908 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27931 ave 27931 max 27931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27931 Ave neighs/atom = 240.784 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 : 1201569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201569 -515.69923 -515.69923 -69.994814 -19.976229 23.106977 -213.11519 -515.69923 0 1201600 -515.69933 -515.69933 -3.3507972 -7.5351058 -3.5193483 1.0020626 -515.69933 0 1201700 -515.69934 -515.69934 -0.4876933 -0.53743289 -0.54889506 -0.37675197 -515.69934 0 1201800 -515.69934 -515.69934 0.0020517985 -0.0017831191 -5.6671707e-05 0.0079951862 -515.69934 0 1201900 -515.69934 -515.69934 0.0010736911 0.0018410038 0.00018919125 0.0011908781 -515.69934 0 1202000 -515.69934 -515.69934 2.5152473e-07 1.7987629e-07 3.4816661e-07 2.265313e-07 -515.69934 0 1202040 -515.69934 -515.69934 7.5651331e-09 7.1615752e-09 8.7808555e-09 6.7529686e-09 -515.69934 0 Loop time of 0.800697 on 1 procs for 471 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.699226429 -515.69934418 -515.69934418 Force two-norm initial, final = 0.17506 1.42782e-11 Force max component initial, final = 0.168354 6.93613e-12 Final line search alpha, max atom move = 1 6.93613e-12 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69969 | 0.69969 | 0.69969 | 0.0 | 87.38 Neigh | 0.021952 | 0.021952 | 0.021952 | 0.0 | 2.74 Comm | 0.01969 | 0.01969 | 0.01969 | 0.0 | 2.46 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.07 Other | | 0.05867 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27932 ave 27932 max 27932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27932 Ave neighs/atom = 240.793 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 : 1202040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202040 -515.68286 -515.68286 -40.445421 -177.29552 61.354504 -5.3952496 -515.68286 0 1202100 -515.68289 -515.68289 -3.5197773 0.51930606 -6.6612328 -4.4174051 -515.68289 0 1202200 -515.68289 -515.68289 -1.3384688 -3.4532703 0.17683002 -0.73896621 -515.68289 0 1202300 -515.68289 -515.68289 -0.26759442 -0.13090001 -0.54648647 -0.12539679 -515.68289 0 1202400 -515.68289 -515.68289 -0.013683738 0.0030967739 -0.0276915 -0.016456486 -515.68289 0 1202500 -515.68289 -515.68289 0.00015658497 0.00021420695 8.4688602e-05 0.00017085934 -515.68289 0 Loop time of 0.757146 on 1 procs for 460 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.6828636 -515.682894889 -515.682894889 Force two-norm initial, final = 0.150655 7.78933e-07 Force max component initial, final = 0.14005 1.69217e-07 Final line search alpha, max atom move = 1 1.69217e-07 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67836 | 0.67836 | 0.67836 | 0.0 | 89.59 Neigh | 0.0037854 | 0.0037854 | 0.0037854 | 0.0 | 0.50 Comm | 0.017712 | 0.017712 | 0.017712 | 0.0 | 2.34 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.07 Other | | 0.05668 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27934 ave 27934 max 27934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27934 Ave neighs/atom = 240.81 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 : 1202500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202500 -515.62497 -515.62497 -9.2490734 -317.81706 99.00987 191.05997 -515.62497 0 1202600 -515.62523 -515.62523 4.3915417 3.695086 1.6688837 7.8106555 -515.62523 0 1202700 -515.62523 -515.62523 2.4670676 3.0916375 1.5433721 2.7661933 -515.62523 0 1202800 -515.62523 -515.62523 1.3303644 1.1761244 0.92829085 1.8866779 -515.62523 0 1202900 -515.62524 -515.62524 0.0052748613 0.019022797 0.042768253 -0.045966466 -515.62524 0 1203000 -515.62524 -515.62524 0.0013589772 -0.003850318 0.017706726 -0.0097794759 -515.62524 0 1203100 -515.62524 -515.62524 -0.0003598773 -0.00067411775 0.00091218462 -0.0013176988 -515.62524 0 1203111 -515.62524 -515.62524 -0.00090707971 -0.00064570208 -0.001181481 -0.0008940561 -515.62524 0 Loop time of 1.03019 on 1 procs for 611 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.624969561 -515.625235395 -515.625235395 Force two-norm initial, final = 0.3128 1.2877e-06 Force max component initial, final = 0.251047 9.33203e-07 Final line search alpha, max atom move = 1 9.33203e-07 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90862 | 0.90862 | 0.90862 | 0.0 | 88.20 Neigh | 0.020318 | 0.020318 | 0.020318 | 0.0 | 1.97 Comm | 0.024527 | 0.024527 | 0.024527 | 0.0 | 2.38 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.01 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.07 Other | | 0.07588 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27926 ave 27926 max 27926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27926 Ave neighs/atom = 240.741 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 : 1203111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203111 -515.53194 -515.53194 27.936348 -418.09757 134.59119 367.31542 -515.53194 0 1203200 -515.53267 -515.53267 2.62098 -0.43582417 8.2841565 0.014607725 -515.53267 0 1203300 -515.53267 -515.53267 -1.394112 0.45040387 -2.1044147 -2.5283252 -515.53267 0 1203400 -515.53267 -515.53267 -0.53046025 -1.0487845 0.27575913 -0.81835543 -515.53267 0 1203500 -515.53267 -515.53267 -0.076898472 -0.056137996 -0.10973117 -0.064826247 -515.53267 0 1203600 -515.53267 -515.53267 -0.00013672031 -0.00018798765 -1.5637092e-07 -0.00022201691 -515.53267 0 1203631 -515.53267 -515.53267 6.7932124e-07 1.7495287e-06 -4.6747323e-06 4.9631674e-06 -515.53267 0 Loop time of 0.902843 on 1 procs for 520 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.531935373 -515.532670687 -515.532670687 Force two-norm initial, final = 0.469169 1.35576e-08 Force max component initial, final = 0.330264 3.92008e-09 Final line search alpha, max atom move = 1 3.92008e-09 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78441 | 0.78441 | 0.78441 | 0.0 | 86.88 Neigh | 0.029192 | 0.029192 | 0.029192 | 0.0 | 3.23 Comm | 0.022494 | 0.022494 | 0.022494 | 0.0 | 2.49 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.07 Other | | 0.066 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27930 ave 27930 max 27930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27930 Ave neighs/atom = 240.776 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 : 1203631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203631 -515.41298 -515.41298 71.261154 -465.33035 162.97061 516.1432 -515.41298 0 1203700 -515.41429 -515.41429 2.3296184 -13.255767 17.354727 2.8898954 -515.41429 0 1203800 -515.4143 -515.4143 0.11406552 -0.26040816 0.34396297 0.25864175 -515.4143 0 1203900 -515.4143 -515.4143 0.41727414 0.5822674 0.18203894 0.48751608 -515.4143 0 1204000 -515.4143 -515.4143 -0.0092573194 0.10640553 -0.018517446 -0.11566005 -515.4143 0 1204100 -515.4143 -515.4143 0.077661782 0.0058314777 0.20757778 0.019576085 -515.4143 0 1204176 -515.4143 -515.4143 0.00058410444 0.0017250791 -0.0024774531 0.0025046874 -515.4143 0 Loop time of 0.939751 on 1 procs for 545 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.412979054 -515.414298335 -515.414298335 Force two-norm initial, final = 0.587175 4.94143e-06 Force max component initial, final = 0.407733 1.97836e-06 Final line search alpha, max atom move = 1 1.97836e-06 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81975 | 0.81975 | 0.81975 | 0.0 | 87.23 Neigh | 0.027707 | 0.027707 | 0.027707 | 0.0 | 2.95 Comm | 0.022828 | 0.022828 | 0.022828 | 0.0 | 2.43 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.06 Other | | 0.06873 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27956 ave 27956 max 27956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27956 Ave neighs/atom = 241 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 : 1204176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204176 -515.50575 -515.50575 -162.90092 -54.761322 101.29869 -535.24011 -515.50575 0 1204200 -515.50665 -515.50665 84.737975 138.01977 118.4903 -2.2961472 -515.50665 0 1204300 -515.50678 -515.50678 -5.8800685 -0.88905486 -10.825986 -5.9251642 -515.50678 0 1204400 -515.50678 -515.50678 -1.7378803 -2.0362096 -1.0273333 -2.1500979 -515.50678 0 1204500 -515.50678 -515.50678 0.51852557 1.1012816 0.58976954 -0.13547438 -515.50678 0 1204600 -515.50678 -515.50678 0.0012835601 0.042877602 -0.026555751 -0.012471172 -515.50678 0 1204700 -515.50678 -515.50678 0.011365439 0.020055964 0.0050781924 0.0089621609 -515.50678 0 1204800 -515.50678 -515.50678 -3.7983285e-05 -0.0004100227 -0.00017869067 0.00047476351 -515.50678 0 1204900 -515.50678 -515.50678 0.00041183088 0.00050540257 0.00046345982 0.00026663024 -515.50678 0 1204975 -515.50678 -515.50678 -5.4294612e-08 -5.4067319e-08 -7.3154528e-08 -3.5661991e-08 -515.50678 0 Loop time of 1.39324 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 = -515.505754714 -515.506784346 -515.506784346 Force two-norm initial, final = 0.453839 7.773e-11 Force max component initial, final = 0.422859 5.77831e-11 Final line search alpha, max atom move = 1 5.77831e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2116 | 1.2116 | 1.2116 | 0.0 | 86.96 Neigh | 0.043567 | 0.043567 | 0.043567 | 0.0 | 3.13 Comm | 0.034115 | 0.034115 | 0.034115 | 0.0 | 2.45 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00093794 | 0.00093794 | 0.00093794 | 0.0 | 0.07 Other | | 0.1028 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27952 ave 27952 max 27952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27952 Ave neighs/atom = 240.966 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 : 1204975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204975 -515.38478 -515.38478 97.445558 -486.19794 220.84445 557.69016 -515.38478 0 1205000 -515.38612 -515.38612 86.898317 70.476457 173.32974 16.888755 -515.38612 0 1205100 -515.38622 -515.38622 6.2321672 24.239946 -1.1306295 -4.4128154 -515.38622 0 1205200 -515.38622 -515.38622 0.83299554 -0.50416063 2.4696921 0.53345518 -515.38622 0 1205300 -515.38622 -515.38622 0.13563772 0.43343849 -0.24363205 0.21710672 -515.38622 0 1205400 -515.38622 -515.38622 -0.0032577476 -0.013984846 0.0037723817 0.00043922132 -515.38622 0 1205500 -515.38622 -515.38622 -1.481056e-05 -3.1994329e-05 -1.6645459e-05 4.2081068e-06 -515.38622 0 1205542 -515.38622 -515.38622 -5.4899297e-06 -5.2782793e-06 -8.1236991e-06 -3.0678106e-06 -515.38622 0 Loop time of 1.02127 on 1 procs for 567 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.384782594 -515.386222329 -515.386222329 Force two-norm initial, final = 0.632837 8.60032e-09 Force max component initial, final = 0.440535 6.41712e-09 Final line search alpha, max atom move = 1 6.41712e-09 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87039 | 0.87039 | 0.87039 | 0.0 | 85.23 Neigh | 0.049797 | 0.049797 | 0.049797 | 0.0 | 4.88 Comm | 0.025837 | 0.025837 | 0.025837 | 0.0 | 2.53 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.07 Other | | 0.07441 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27944 ave 27944 max 27944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27944 Ave neighs/atom = 240.897 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 : 1205542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205542 -515.25732 -515.25732 146.07035 -430.02869 220.33347 647.90627 -515.25732 0 1205600 -515.25913 -515.25913 -6.4966271 -14.960436 -11.125472 6.5960268 -515.25913 0 1205700 -515.25916 -515.25916 0.49193725 -3.9807577 2.8751184 2.5814511 -515.25916 0 1205800 -515.25916 -515.25916 -0.065481239 -0.022393383 -0.082360761 -0.091689575 -515.25916 0 1205900 -515.25916 -515.25916 -5.6409066e-08 -0.00016880083 0.000316328 -0.00014769639 -515.25916 0 1205992 -515.25916 -515.25916 -2.9123313e-09 -1.2829454e-08 1.7439446e-08 -1.3346986e-08 -515.25916 0 Loop time of 0.796861 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 = -515.257323398 -515.25916374 -515.25916374 Force two-norm initial, final = 0.665022 2.22867e-10 Force max component initial, final = 0.511858 4.56944e-11 Final line search alpha, max atom move = 1 4.56944e-11 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67974 | 0.67974 | 0.67974 | 0.0 | 85.30 Neigh | 0.039237 | 0.039237 | 0.039237 | 0.0 | 4.92 Comm | 0.020226 | 0.020226 | 0.020226 | 0.0 | 2.54 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.06 Other | | 0.05705 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27936 ave 27936 max 27936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27936 Ave neighs/atom = 240.828 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 : 1205992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205992 -515.13429 -515.13429 190.70871 -332.07315 205.09467 699.10462 -515.13429 0 1206000 -515.13572 -515.13572 370.76485 700.23916 170.48958 241.56582 -515.13572 0 1206100 -515.13633 -515.13633 -1.1071517 -0.062234175 -2.4346757 -0.82454508 -515.13633 0 1206200 -515.13633 -515.13633 -2.9244043 -5.9830003 -1.1329686 -1.6572441 -515.13633 0 1206300 -515.13633 -515.13633 -1.1697758 -0.94288026 -1.4254212 -1.1410259 -515.13633 0 1206400 -515.13633 -515.13633 -0.26074018 -0.071657828 -0.35593384 -0.35462886 -515.13633 0 1206500 -515.13633 -515.13633 0.014459722 0.035913549 0.018155658 -0.010690042 -515.13633 0 1206600 -515.13633 -515.13633 0.00044063417 0.00055306777 0.00028827523 0.0004805595 -515.13633 0 1206700 -515.13633 -515.13633 5.1405986e-06 1.1921764e-05 -0.00016630868 0.00016980871 -515.13633 0 1206800 -515.13633 -515.13633 2.9847943e-08 2.7730925e-08 3.2063466e-08 2.9749439e-08 -515.13633 0 1206835 -515.13633 -515.13633 8.8232336e-09 1.1779971e-08 1.01704e-08 4.5193293e-09 -515.13633 0 Loop time of 1.45975 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 = -515.134285174 -515.136329646 -515.136329646 Force two-norm initial, final = 0.660364 1.56078e-11 Force max component initial, final = 0.552397 9.31126e-12 Final line search alpha, max atom move = 1 9.31126e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2751 | 1.2751 | 1.2751 | 0.0 | 87.35 Neigh | 0.040831 | 0.040831 | 0.040831 | 0.0 | 2.80 Comm | 0.035643 | 0.035643 | 0.035643 | 0.0 | 2.44 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.02 Modify | 0.00096202 | 0.00096202 | 0.00096202 | 0.0 | 0.07 Other | | 0.1069 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27929 ave 27929 max 27929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27929 Ave neighs/atom = 240.767 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1206835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206835 -515.02494 -515.02494 220.17655 -215.65169 177.32877 698.85257 -515.02494 0 1206900 -515.02688 -515.02688 -59.980351 -32.225082 -96.080524 -51.635448 -515.02688 0 1207000 -515.02691 -515.02691 -1.1344243 -1.2202787 -1.3132999 -0.8696942 -515.02691 0 1207100 -515.02691 -515.02691 -0.7142124 -0.87631143 -0.8110036 -0.45532217 -515.02691 0 1207200 -515.02691 -515.02691 0.0052249014 -0.0010983921 0.0054047934 0.011368303 -515.02691 0 1207213 -515.02691 -515.02691 -0.0028534255 -0.0021998221 -0.0035067255 -0.0028537291 -515.02691 0 Loop time of 0.719012 on 1 procs for 378 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.024943585 -515.026908044 -515.026908044 Force two-norm initial, final = 0.620938 7.53308e-06 Force max component initial, final = 0.552316 2.77202e-06 Final line search alpha, max atom move = 1 2.77202e-06 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61007 | 0.61007 | 0.61007 | 0.0 | 84.85 Neigh | 0.036917 | 0.036917 | 0.036917 | 0.0 | 5.13 Comm | 0.018191 | 0.018191 | 0.018191 | 0.0 | 2.53 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.07 Other | | 0.05324 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27933 ave 27933 max 27933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27933 Ave neighs/atom = 240.802 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 : 1207213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207213 -514.9362 -514.9362 223.30285 -113.17616 140.37447 642.71026 -514.9362 0 1207300 -514.93778 -514.93778 2.7337683 10.181977 -2.095718 0.11504587 -514.93778 0 1207400 -514.93779 -514.93779 0.15011138 0.2723973 0.84685193 -0.66891511 -514.93779 0 1207500 -514.93779 -514.93779 0.021054157 -0.023769606 0.034594717 0.052337361 -514.93779 0 1207600 -514.93779 -514.93779 -3.0532323e-05 -0.012994913 0.015824858 -0.0029215414 -514.93779 0 1207700 -514.93779 -514.93779 1.1774763e-06 1.8673761e-06 1.9766992e-06 -3.1164647e-07 -514.93779 0 1207799 -514.93779 -514.93779 1.2411468e-09 3.5568169e-09 7.2735418e-09 -7.1069183e-09 -514.93779 0 Loop time of 1.03941 on 1 procs for 586 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.936199 -514.937789223 -514.937789223 Force two-norm initial, final = 0.549535 1.31187e-11 Force max component initial, final = 0.50807 5.75122e-12 Final line search alpha, max atom move = 1 5.75122e-12 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88724 | 0.88724 | 0.88724 | 0.0 | 85.36 Neigh | 0.051082 | 0.051082 | 0.051082 | 0.0 | 4.91 Comm | 0.026149 | 0.026149 | 0.026149 | 0.0 | 2.52 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.07 Other | | 0.07413 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27927 ave 27927 max 27927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27927 Ave neighs/atom = 240.75 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 : 1207799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207799 -514.87249 -514.87249 194.93883 -47.615667 98.236382 534.19577 -514.87249 0 1207800 -514.87253 -514.87253 -128.34691 -189.83536 -140.30211 -54.90326 -514.87253 0 1207900 -514.8735 -514.8735 18.778862 7.5650516 13.911423 34.860111 -514.8735 0 1208000 -514.87351 -514.87351 0.9793714 1.0954232 -1.1470934 2.9897844 -514.87351 0 1208100 -514.87351 -514.87351 0.87111061 1.010947 0.75146452 0.85092032 -514.87351 0 1208200 -514.87351 -514.87351 -0.0087493942 0.0077358319 -0.0084945684 -0.025489446 -514.87351 0 1208300 -514.87351 -514.87351 -0.0011462966 -0.00082294927 -6.2878515e-05 -0.0025530619 -514.87351 0 1208400 -514.87351 -514.87351 -0.00044939481 -0.0012705791 -0.00050102947 0.00042342409 -514.87351 0 1208500 -514.87351 -514.87351 -4.0739159e-05 6.2492624e-05 -0.00010944546 -7.5264645e-05 -514.87351 0 1208600 -514.87351 -514.87351 2.3037436e-09 -9.3266883e-10 -3.3220517e-10 8.1761047e-09 -514.87351 0 1208647 -514.87351 -514.87351 2.471052e-09 4.7322479e-09 -3.5986145e-09 6.2795224e-09 -514.87351 0 Loop time of 1.47116 on 1 procs for 848 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 = -514.872488932 -514.873508899 -514.873508899 Force two-norm initial, final = 0.446476 1.06406e-11 Force max component initial, final = 0.422393 4.96519e-12 Final line search alpha, max atom move = 1 4.96519e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2784 | 1.2784 | 1.2784 | 0.0 | 86.90 Neigh | 0.04955 | 0.04955 | 0.04955 | 0.0 | 3.37 Comm | 0.035783 | 0.035783 | 0.035783 | 0.0 | 2.43 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.02 Modify | 0.0010211 | 0.0010211 | 0.0010211 | 0.0 | 0.07 Other | | 0.1062 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27931 ave 27931 max 27931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27931 Ave neighs/atom = 240.784 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 : 1208647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208647 -514.83604 -514.83604 143.60815 -10.938173 55.316256 386.44637 -514.83604 0 1208700 -514.83646 -514.83646 -29.226621 5.5972168 -22.157124 -71.119957 -514.83646 0 1208800 -514.8365 -514.8365 4.0444055 3.5608297 7.9615589 0.61082776 -514.8365 0 1208900 -514.8365 -514.8365 -0.15758335 -0.83135511 1.8008751 -1.4422701 -514.8365 0 1209000 -514.8365 -514.8365 0.16184828 3.1122286 -3.7479943 1.1213106 -514.8365 0 1209100 -514.8365 -514.8365 -0.036379754 -0.10672011 -0.022705177 0.020286021 -514.8365 0 1209200 -514.8365 -514.8365 0.064219266 0.044213656 0.1005193 0.047924839 -514.8365 0 1209300 -514.8365 -514.8365 6.5082835e-05 -0.0064008484 0.008938151 -0.0023420541 -514.8365 0 1209303 -514.8365 -514.8365 0.031456928 0.038932245 0.036222545 0.019215995 -514.8365 0 Loop time of 1.14903 on 1 procs for 656 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.836042625 -514.836498448 -514.836498448 Force two-norm initial, final = 0.316863 4.90138e-05 Force max component initial, final = 0.305633 3.07953e-05 Final line search alpha, max atom move = 1 3.07953e-05 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99365 | 0.99365 | 0.99365 | 0.0 | 86.48 Neigh | 0.043574 | 0.043574 | 0.043574 | 0.0 | 3.79 Comm | 0.028318 | 0.028318 | 0.028318 | 0.0 | 2.46 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.00080752 | 0.00080752 | 0.00080752 | 0.0 | 0.07 Other | | 0.08248 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27909 ave 27909 max 27909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27909 Ave neighs/atom = 240.595 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 : 1209303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209303 -514.82744 -514.82744 79.882048 11.253002 14.585914 213.80723 -514.82744 0 1209400 -514.82754 -514.82754 -1.1281745 1.4800373 -3.7865892 -1.0779716 -514.82754 0 1209500 -514.82754 -514.82754 -0.25427179 -1.6596263 0.64752793 0.24928304 -514.82754 0 1209600 -514.82754 -514.82754 0.12116464 0.66877467 0.74691254 -1.0521933 -514.82754 0 1209700 -514.82754 -514.82754 -0.049291759 -0.062910708 0.0001942967 -0.085158864 -514.82754 0 1209800 -514.82754 -514.82754 -0.023913723 -0.041912392 -0.0095861517 -0.020242626 -514.82754 0 1209900 -514.82754 -514.82754 -0.00051187323 -0.0003472857 -6.7563676e-05 -0.0011207703 -514.82754 0 1210000 -514.82754 -514.82754 -0.00078159099 -0.00035896191 -0.00098946373 -0.00099634734 -514.82754 0 1210100 -514.82754 -514.82754 3.1823146e-08 1.3171505e-07 8.5862902e-08 -1.2210851e-07 -514.82754 0 1210200 -514.82754 -514.82754 7.833225e-09 5.710527e-09 5.8124486e-09 1.1976699e-08 -514.82754 0 1210217 -514.82754 -514.82754 -2.988225e-08 -2.7507258e-08 -7.6809171e-08 1.4669681e-08 -514.82754 0 Loop time of 1.53161 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 = -514.827444686 -514.827540788 -514.827540788 Force two-norm initial, final = 0.171727 6.70423e-11 Force max component initial, final = 0.169122 6.07619e-11 Final line search alpha, max atom move = 1 6.07619e-11 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3632 | 1.3632 | 1.3632 | 0.0 | 89.00 Neigh | 0.01784 | 0.01784 | 0.01784 | 0.0 | 1.16 Comm | 0.036049 | 0.036049 | 0.036049 | 0.0 | 2.35 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.0010524 | 0.0010524 | 0.0010524 | 0.0 | 0.07 Other | | 0.1133 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27917 ave 27917 max 27917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27917 Ave neighs/atom = 240.664 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 : 1210217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210217 -514.84639 -514.84639 8.484685 24.206823 -24.787259 26.03449 -514.84639 0 1210300 -514.84645 -514.84645 -3.8053799 -3.4958054 -3.0845925 -4.8357417 -514.84645 0 1210400 -514.84645 -514.84645 -0.36699188 -0.38428951 -0.63003749 -0.086648639 -514.84645 0 1210500 -514.84645 -514.84645 0.00066844256 -0.0010154472 0.0032334795 -0.00021270462 -514.84645 0 1210600 -514.84645 -514.84645 -6.7476586e-07 -5.9953086e-06 4.3454249e-06 -3.7441393e-07 -514.84645 0 1210700 -514.84645 -514.84645 -9.1618386e-09 -8.9625288e-10 1.9878305e-08 -4.6467568e-08 -514.84645 0 1210710 -514.84645 -514.84645 4.0194852e-08 1.571308e-08 3.4041268e-08 7.0830208e-08 -514.84645 0 Loop time of 0.837957 on 1 procs for 493 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.846392634 -514.846449368 -514.846449368 Force two-norm initial, final = 0.052523 7.54241e-11 Force max component initial, final = 0.0205949 5.60305e-11 Final line search alpha, max atom move = 1 5.60305e-11 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75122 | 0.75122 | 0.75122 | 0.0 | 89.65 Neigh | 0.0047457 | 0.0047457 | 0.0047457 | 0.0 | 0.57 Comm | 0.01952 | 0.01952 | 0.01952 | 0.0 | 2.33 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.07 Other | | 0.06171 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27921 ave 27921 max 27921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27921 Ave neighs/atom = 240.698 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1210710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210710 -514.892 -514.892 -65.493246 33.607726 -64.562644 -165.52482 -514.892 0 1210800 -514.89235 -514.89235 0.45762128 1.8083838 -9.0216956 8.5861756 -514.89235 0 1210900 -514.89236 -514.89236 0.98875588 0.20373165 1.075377 1.687159 -514.89236 0 1211000 -514.89236 -514.89236 1.065706 0.73127741 1.6871432 0.77869753 -514.89236 0 1211100 -514.89236 -514.89236 0.27198453 0.35582545 0.36275292 0.097375232 -514.89236 0 1211200 -514.89236 -514.89236 0.002046308 0.0022008496 0.0023557398 0.0015823347 -514.89236 0 1211300 -514.89236 -514.89236 1.2887322e-05 1.8920783e-05 2.6182572e-05 -6.4413874e-06 -514.89236 0 1211400 -514.89236 -514.89236 1.8254896e-07 9.6787247e-07 2.9847787e-07 -7.1870347e-07 -514.89236 0 1211433 -514.89236 -514.89236 -5.5819056e-07 -4.7484682e-07 -4.2450113e-07 -7.7522374e-07 -514.89236 0 Loop time of 1.22823 on 1 procs for 723 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.892001831 -514.892357066 -514.892357066 Force two-norm initial, final = 0.167137 8.00003e-10 Force max component initial, final = 0.130939 6.13237e-10 Final line search alpha, max atom move = 1 6.13237e-10 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0773 | 1.0773 | 1.0773 | 0.0 | 87.71 Neigh | 0.03285 | 0.03285 | 0.03285 | 0.0 | 2.67 Comm | 0.029587 | 0.029587 | 0.029587 | 0.0 | 2.41 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.07 Other | | 0.08751 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27943 ave 27943 max 27943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27943 Ave neighs/atom = 240.888 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 : 1211433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211433 -514.96251 -514.96251 -127.72665 61.181377 -103.7003 -340.66102 -514.96251 0 1211500 -514.96338 -514.96338 33.854254 40.3334 42.42343 18.805932 -514.96338 0 1211600 -514.96339 -514.96339 -0.36176385 1.3138182 -2.5310852 0.13197542 -514.96339 0 1211700 -514.96339 -514.96339 -0.0010342475 -0.023809361 -0.059398072 0.080104691 -514.96339 0 1211800 -514.96339 -514.96339 -0.0086030437 -0.0063952137 -0.010365817 -0.0090481003 -514.96339 0 1211900 -514.96339 -514.96339 1.0210945e-07 4.0959618e-07 2.7227327e-07 -3.755411e-07 -514.96339 0 1211965 -514.96339 -514.96339 2.5213611e-09 1.0090402e-08 1.1606437e-08 -1.4132755e-08 -514.96339 0 Loop time of 0.899542 on 1 procs for 532 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.962510228 -514.963392278 -514.963392278 Force two-norm initial, final = 0.313418 1.93849e-11 Force max component initial, final = 0.269455 1.11786e-11 Final line search alpha, max atom move = 1 1.11786e-11 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79119 | 0.79119 | 0.79119 | 0.0 | 87.96 Neigh | 0.022476 | 0.022476 | 0.022476 | 0.0 | 2.50 Comm | 0.021429 | 0.021429 | 0.021429 | 0.0 | 2.38 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.01 Modify | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 0.06 Other | | 0.06377 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27956 ave 27956 max 27956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27956 Ave neighs/atom = 241 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1211965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211965 -515.05484 -515.05484 -163.67758 127.34891 -139.50134 -478.88032 -515.05484 0 1212000 -515.05617 -515.05617 3.8028274 0.87679523 12.353823 -1.8221363 -515.05617 0 1212100 -515.05626 -515.05626 -1.6385233 -2.7596398 -3.5625533 1.406623 -515.05626 0 1212200 -515.05626 -515.05626 0.22087946 0.10099563 0.29798201 0.26366075 -515.05626 0 1212293 -515.05626 -515.05626 -0.0080505596 -0.0064943633 -0.0082840528 -0.0093732628 -515.05626 0 Loop time of 0.647139 on 1 procs for 328 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.054840077 -515.056263671 -515.056263671 Force two-norm initial, final = 0.437583 1.29996e-05 Force max component initial, final = 0.37872 7.41291e-06 Final line search alpha, max atom move = 1 7.41291e-06 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51775 | 0.51775 | 0.51775 | 0.0 | 80.01 Neigh | 0.06739 | 0.06739 | 0.06739 | 0.0 | 10.41 Comm | 0.017503 | 0.017503 | 0.017503 | 0.0 | 2.70 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.06 Other | | 0.04403 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27962 ave 27962 max 27962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27962 Ave neighs/atom = 241.052 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 : 1212293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212293 -515.164 -515.164 -173.85941 219.353 -169.75025 -571.18099 -515.164 0 1212300 -515.16516 -515.16516 8.3266667 -82.455599 39.600021 67.835578 -515.16516 0 1212400 -515.16579 -515.16579 1.5932484 -1.9409064 4.8257662 1.8948853 -515.16579 0 1212500 -515.16579 -515.16579 0.52574872 0.88827764 0.91603248 -0.22706394 -515.16579 0 1212600 -515.16579 -515.16579 0.323398 -0.0020086953 0.73649985 0.23570286 -515.16579 0 1212700 -515.16579 -515.16579 0.013434513 -0.10390294 0.099650311 0.044556173 -515.16579 0 1212796 -515.16579 -515.16579 0.0035256551 -0.017495015 0.030017244 -0.0019452643 -515.16579 0 Loop time of 0.893229 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 = -515.163999093 -515.165794168 -515.165794168 Force two-norm initial, final = 0.533124 3.16916e-05 Force max component initial, final = 0.451622 2.37301e-05 Final line search alpha, max atom move = 1 2.37301e-05 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7729 | 0.7729 | 0.7729 | 0.0 | 86.53 Neigh | 0.034259 | 0.034259 | 0.034259 | 0.0 | 3.84 Comm | 0.021732 | 0.021732 | 0.021732 | 0.0 | 2.43 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.07 Other | | 0.06364 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27974 ave 27974 max 27974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27974 Ave neighs/atom = 241.155 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 : 1212796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212796 -515.28272 -515.28272 -166.12176 311.68365 -192.59043 -617.45851 -515.28272 0 1212800 -515.28387 -515.28387 186.76382 515.78889 258.89208 -214.38952 -515.28387 0 1212900 -515.28462 -515.28462 -5.1036462 -1.6903346 -7.8569712 -5.7636328 -515.28462 0 1213000 -515.28463 -515.28463 -0.21684867 -0.070219362 -0.75320609 0.17287945 -515.28463 0 1213100 -515.28463 -515.28463 -0.16101541 0.03609624 -0.38644144 -0.13270101 -515.28463 0 1213200 -515.28463 -515.28463 -0.025167522 -0.033192725 -0.0023427936 -0.039967048 -515.28463 0 1213273 -515.28463 -515.28463 0.0011468226 0.0063556569 -0.00086987874 -0.0020453102 -515.28463 0 Loop time of 0.865711 on 1 procs for 477 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.282720522 -515.284626935 -515.284626935 Force two-norm initial, final = 0.596804 7.56335e-06 Force max component initial, final = 0.488108 5.02245e-06 Final line search alpha, max atom move = 1 5.02245e-06 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75228 | 0.75228 | 0.75228 | 0.0 | 86.90 Neigh | 0.028542 | 0.028542 | 0.028542 | 0.0 | 3.30 Comm | 0.021066 | 0.021066 | 0.021066 | 0.0 | 2.43 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.06 Other | | 0.06313 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27974 ave 27974 max 27974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27974 Ave neighs/atom = 241.155 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213273 -515.40176 -515.40176 -144.24317 387.34547 -205.2843 -614.79068 -515.40176 0 1213300 -515.40324 -515.40324 39.319526 23.846806 70.9536 23.158172 -515.40324 0 1213400 -515.40349 -515.40349 -2.5264022 2.0602185 -7.0795228 -2.5599024 -515.40349 0 1213500 -515.4035 -515.4035 -0.42311031 -0.22835537 -0.6535223 -0.38745324 -515.4035 0 1213600 -515.4035 -515.4035 -0.45411635 -0.87713382 0.086362656 -0.5715779 -515.4035 0 1213700 -515.4035 -515.4035 0.020275878 -0.094699227 -0.012766648 0.16829351 -515.4035 0 1213800 -515.4035 -515.4035 0.0046978754 0.0052579792 0.0049024385 0.0039332084 -515.4035 0 1213900 -515.4035 -515.4035 1.1767951e-05 1.8065172e-06 -3.9352737e-05 7.2850071e-05 -515.4035 0 1213906 -515.4035 -515.4035 0.00019001637 0.00023593405 0.00051500306 -0.000180888 -515.4035 0 Loop time of 1.13875 on 1 procs for 633 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.401760818 -515.403495245 -515.403495245 Force two-norm initial, final = 0.621984 4.74753e-07 Force max component initial, final = 0.485901 4.07005e-07 Final line search alpha, max atom move = 1 4.07005e-07 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98422 | 0.98422 | 0.98422 | 0.0 | 86.43 Neigh | 0.044301 | 0.044301 | 0.044301 | 0.0 | 3.89 Comm | 0.027712 | 0.027712 | 0.027712 | 0.0 | 2.43 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.07 Other | | 0.08156 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27978 ave 27978 max 27978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27978 Ave neighs/atom = 241.19 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213906 -515.51058 -515.51058 -111.64028 430.5501 -205.20114 -560.26979 -515.51058 0 1214000 -515.5119 -515.5119 21.441525 12.891871 30.499652 20.933051 -515.5119 0 1214100 -515.51191 -515.51191 -1.430164 -0.94961523 -1.4269758 -1.913901 -515.51191 0 1214200 -515.51191 -515.51191 -0.60141609 1.0351933 -0.78429176 -2.0551498 -515.51191 0 1214300 -515.51191 -515.51191 -0.14674629 -0.13145393 -0.16025652 -0.14852842 -515.51191 0 1214400 -515.51191 -515.51191 0.00026416082 0.0012388891 -2.7742217e-05 -0.00041866444 -515.51191 0 1214477 -515.51191 -515.51191 -0.00053754472 -0.0032236927 -0.00055706118 0.0021681197 -515.51191 0 Loop time of 1.04417 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 = -515.51057801 -515.511907876 -515.511907876 Force two-norm initial, final = 0.600949 3.17235e-06 Force max component initial, final = 0.442735 2.5465e-06 Final line search alpha, max atom move = 1 2.5465e-06 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88552 | 0.88552 | 0.88552 | 0.0 | 84.81 Neigh | 0.057388 | 0.057388 | 0.057388 | 0.0 | 5.50 Comm | 0.026759 | 0.026759 | 0.026759 | 0.0 | 2.56 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.06 Other | | 0.07374 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27965 ave 27965 max 27965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27965 Ave neighs/atom = 241.078 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 : 1214477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214477 -515.59836 -515.59836 -73.403587 428.57162 -191.70795 -457.07443 -515.59836 0 1214500 -515.59907 -515.59907 -46.562191 -39.994453 -39.369454 -60.322665 -515.59907 0 1214600 -515.59917 -515.59917 3.5258487 2.4239723 5.3956409 2.757933 -515.59917 0 1214700 -515.59917 -515.59917 -0.14725332 -0.8255907 -0.1714436 0.55527435 -515.59917 0 1214800 -515.59917 -515.59917 0.24989537 0.16446431 0.47577425 0.10944754 -515.59917 0 1214900 -515.59917 -515.59917 -0.00018206414 0.00057804306 0.0021610344 -0.0032852699 -515.59917 0 1214921 -515.59917 -515.59917 9.6895381e-05 0.0003071528 0.00033887747 -0.00035534413 -515.59917 0 Loop time of 0.806939 on 1 procs for 444 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.598356001 -515.599170844 -515.599170844 Force two-norm initial, final = 0.530549 1.32822e-06 Force max component initial, final = 0.361141 2.80794e-07 Final line search alpha, max atom move = 1 2.80794e-07 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67605 | 0.67605 | 0.67605 | 0.0 | 83.78 Neigh | 0.054101 | 0.054101 | 0.054101 | 0.0 | 6.70 Comm | 0.020638 | 0.020638 | 0.020638 | 0.0 | 2.56 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.01 Modify | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.06 Other | | 0.05554 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27969 ave 27969 max 27969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27969 Ave neighs/atom = 241.112 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 : 1214921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214921 -515.65526 -515.65526 -34.706789 374.82118 -165.53161 -313.40993 -515.65526 0 1215000 -515.6556 -515.6556 -1.0271156 3.0349643 -5.5658038 -0.55050722 -515.6556 0 1215100 -515.6556 -515.6556 -0.25950367 -0.13423015 -1.5426155 0.89833464 -515.6556 0 1215200 -515.6556 -515.6556 0.088776452 -0.40835737 -0.4528395 1.1275262 -515.6556 0 1215300 -515.6556 -515.6556 -0.024831287 -0.044546722 -0.037204246 0.0072571062 -515.6556 0 1215389 -515.6556 -515.6556 0.0009573403 0.001100735 0.0010453274 0.00072595856 -515.6556 0 Loop time of 0.831336 on 1 procs for 468 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.655256788 -515.65560073 -515.65560073 Force two-norm initial, final = 0.413576 1.57016e-06 Force max component initial, final = 0.296125 8.69419e-07 Final line search alpha, max atom move = 1 8.69419e-07 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71047 | 0.71047 | 0.71047 | 0.0 | 85.46 Neigh | 0.041494 | 0.041494 | 0.041494 | 0.0 | 4.99 Comm | 0.020654 | 0.020654 | 0.020654 | 0.0 | 2.48 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.01 Modify | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.06 Other | | 0.05811 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27953 ave 27953 max 27953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27953 Ave neighs/atom = 240.974 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 : 1215389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215389 -515.67371 -515.67371 -2.0074634 268.45813 -132.70195 -141.77857 -515.67371 0 1215400 -515.67376 -515.67376 -18.198491 -20.114513 8.2633078 -42.744267 -515.67376 0 1215500 -515.67377 -515.67377 1.3271262 -4.7586585 0.36436897 8.3756681 -515.67377 0 1215600 -515.67377 -515.67377 0.59869058 -1.4239331 2.2861813 0.9338235 -515.67377 0 1215700 -515.67377 -515.67377 0.70653434 0.53314227 2.3249258 -0.73846503 -515.67377 0 1215800 -515.67377 -515.67377 -0.070468755 -0.10716356 -0.062561681 -0.041681022 -515.67377 0 1215805 -515.67377 -515.67377 0.025697625 0.03175708 -0.0049844 0.050320194 -515.67377 0 Loop time of 0.741334 on 1 procs for 416 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.673709879 -515.673773587 -515.673773587 Force two-norm initial, final = 0.262741 7.40408e-05 Force max component initial, final = 0.212084 3.97554e-05 Final line search alpha, max atom move = 1 3.97554e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63894 | 0.63894 | 0.63894 | 0.0 | 86.19 Neigh | 0.031065 | 0.031065 | 0.031065 | 0.0 | 4.19 Comm | 0.018137 | 0.018137 | 0.018137 | 0.0 | 2.45 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.07 Other | | 0.05255 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27942 ave 27942 max 27942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27942 Ave neighs/atom = 240.879 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 : 1215805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215805 -515.64947 -515.64947 24.808097 123.90013 -96.166023 46.690182 -515.64947 0 1215900 -515.64954 -515.64954 -2.2087731 -2.84068 -2.0688374 -1.7168017 -515.64954 0 1216000 -515.64954 -515.64954 -1.1161909 -1.3449852 -0.55278434 -1.4508031 -515.64954 0 1216100 -515.64954 -515.64954 0.013694706 -0.26579982 0.51835368 -0.21146974 -515.64954 0 1216200 -515.64954 -515.64954 0.0019135697 -0.052717093 0.020081941 0.038375861 -515.64954 0 1216300 -515.64954 -515.64954 -0.0021312152 -0.005464222 -0.0084653925 0.007535969 -515.64954 0 1216379 -515.64954 -515.64954 -6.4971441e-06 4.9030322e-05 4.1770212e-05 -0.00011029197 -515.64954 0 Loop time of 0.972072 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 = -515.649465229 -515.649538541 -515.649538541 Force two-norm initial, final = 0.13708 1.25477e-07 Force max component initial, final = 0.0978809 8.71308e-08 Final line search alpha, max atom move = 1 8.71308e-08 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8705 | 0.8705 | 0.8705 | 0.0 | 89.55 Neigh | 0.0069032 | 0.0069032 | 0.0069032 | 0.0 | 0.71 Comm | 0.022547 | 0.022547 | 0.022547 | 0.0 | 2.32 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.07 Other | | 0.0713 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27932 ave 27932 max 27932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27932 Ave neighs/atom = 240.793 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1216379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216379 -515.58214 -515.58214 50.573529 -34.477145 -56.654732 242.85246 -515.58214 0 1216400 -515.58253 -515.58253 65.108954 57.837804 59.948782 77.540276 -515.58253 0 1216500 -515.58256 -515.58256 -0.33156479 0.012322263 -1.0913963 0.084379653 -515.58256 0 1216600 -515.58256 -515.58256 -0.019580946 0.017832221 -0.029322941 -0.047252118 -515.58256 0 1216700 -515.58256 -515.58256 0.0033487403 0.0069920506 0.001771462 0.0012827084 -515.58256 0 1216800 -515.58256 -515.58256 0.00031334799 0.00015365767 0.0004728122 0.00031357409 -515.58256 0 1216883 -515.58256 -515.58256 -1.2770006e-08 2.2727272e-07 -2.3405203e-07 -3.1530716e-08 -515.58256 0 Loop time of 0.879485 on 1 procs for 504 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 = -515.582144061 -515.582562338 -515.582562338 Force two-norm initial, final = 0.22303 2.6114e-10 Force max component initial, final = 0.191857 1.84916e-10 Final line search alpha, max atom move = 1 1.84916e-10 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77231 | 0.77231 | 0.77231 | 0.0 | 87.81 Neigh | 0.022189 | 0.022189 | 0.022189 | 0.0 | 2.52 Comm | 0.020753 | 0.020753 | 0.020753 | 0.0 | 2.36 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.01 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.07 Other | | 0.06353 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27944 ave 27944 max 27944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27944 Ave neighs/atom = 240.897 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 : 1216883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216883 -515.47535 -515.47535 78.854828 -181.63786 -16.570085 434.77243 -515.47535 0 1216900 -515.47629 -515.47629 61.471655 78.787334 11.696489 93.931142 -515.47629 0 1217000 -515.47642 -515.47642 6.8682839 10.339271 6.7091167 3.5564643 -515.47642 0 1217100 -515.47643 -515.47643 0.83074339 1.4725247 1.6247744 -0.60506886 -515.47643 0 1217200 -515.47643 -515.47643 0.47156109 -0.74101401 1.5191936 0.63650364 -515.47643 0 1217300 -515.47643 -515.47643 0.2678641 0.58027606 0.4276074 -0.20429115 -515.47643 0 1217400 -515.47643 -515.47643 0.10018895 0.062981026 0.039598585 0.19798723 -515.47643 0 1217500 -515.47643 -515.47643 0.050525819 0.025962942 -0.010421674 0.13603619 -515.47643 0 1217600 -515.47643 -515.47643 0.033255188 0.03295626 0.02749632 0.039312983 -515.47643 0 1217700 -515.47643 -515.47643 6.321122e-06 6.4170908e-06 6.1535793e-06 6.392696e-06 -515.47643 0 1217800 -515.47643 -515.47643 7.0017357e-09 2.2926087e-08 -6.599176e-08 6.407088e-08 -515.47643 0 1217849 -515.47643 -515.47643 5.8886963e-09 1.1461419e-08 9.213916e-09 -3.0092462e-09 -515.47643 0 Loop time of 1.67532 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 = -515.475345864 -515.476426951 -515.476426951 Force two-norm initial, final = 0.40331 1.46848e-11 Force max component initial, final = 0.343496 9.05717e-12 Final line search alpha, max atom move = 1 9.05717e-12 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4751 | 1.4751 | 1.4751 | 0.0 | 88.05 Neigh | 0.037561 | 0.037561 | 0.037561 | 0.0 | 2.24 Comm | 0.039604 | 0.039604 | 0.039604 | 0.0 | 2.36 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.01 Modify | 0.0011461 | 0.0011461 | 0.0011461 | 0.0 | 0.07 Other | | 0.1216 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27928 ave 27928 max 27928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27928 Ave neighs/atom = 240.759 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1217849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217849 -515.33626 -515.33626 111.25376 -295.74033 20.933078 608.56853 -515.33626 0 1217900 -515.3382 -515.3382 -3.3624033 -8.6641226 -4.1417683 2.7186809 -515.3382 0 1218000 -515.33824 -515.33824 1.6054132 1.4746689 0.69642939 2.6451412 -515.33824 0 1218100 -515.33824 -515.33824 -0.0032841259 0.060730485 -0.12935406 0.058771196 -515.33824 0 1218200 -515.33824 -515.33824 -0.011133195 -0.0062042438 -0.0017788386 -0.025416503 -515.33824 0 1218300 -515.33824 -515.33824 3.1633589e-07 2.0612496e-06 5.518911e-07 -1.664133e-06 -515.33824 0 1218368 -515.33824 -515.33824 2.3648865e-07 4.917757e-08 4.1858364e-07 2.4170475e-07 -515.33824 0 Loop time of 0.915241 on 1 procs for 519 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.336263779 -515.338237831 -515.338237831 Force two-norm initial, final = 0.571766 4.03459e-10 Force max component initial, final = 0.480851 3.30765e-10 Final line search alpha, max atom move = 1 3.30765e-10 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79338 | 0.79338 | 0.79338 | 0.0 | 86.69 Neigh | 0.033615 | 0.033615 | 0.033615 | 0.0 | 3.67 Comm | 0.022441 | 0.022441 | 0.022441 | 0.0 | 2.45 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.06 Other | | 0.06506 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27936 ave 27936 max 27936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27936 Ave neighs/atom = 240.828 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1218368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218368 -515.17488 -515.17488 150.9368 -357.94597 54.127068 756.62929 -515.17488 0 1218400 -515.17764 -515.17764 27.890539 21.250392 42.218945 20.202278 -515.17764 0 1218500 -515.17786 -515.17786 0.64211408 -0.84825012 0.71837172 2.0562207 -515.17786 0 1218600 -515.17786 -515.17786 -2.4431118 -3.7435474 -1.3879657 -2.1978224 -515.17786 0 1218700 -515.17786 -515.17786 0.86187311 1.3785463 0.18372736 1.0233457 -515.17786 0 1218800 -515.17786 -515.17786 0.020448351 -0.26981769 0.14051525 0.1906475 -515.17786 0 1218886 -515.17786 -515.17786 0.002835457 0.0010998942 0.0028622956 0.0045441814 -515.17786 0 Loop time of 0.917789 on 1 procs for 518 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.174884194 -515.177856213 -515.177856213 Force two-norm initial, final = 0.705017 4.35191e-06 Force max component initial, final = 0.597926 3.59058e-06 Final line search alpha, max atom move = 1 3.59058e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79241 | 0.79241 | 0.79241 | 0.0 | 86.34 Neigh | 0.036999 | 0.036999 | 0.036999 | 0.0 | 4.03 Comm | 0.02253 | 0.02253 | 0.02253 | 0.0 | 2.45 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.07 Other | | 0.06512 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27945 ave 27945 max 27945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27945 Ave neighs/atom = 240.905 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 : 1218886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218886 -515.00302 -515.00302 202.56764 -353.79186 83.001778 878.493 -515.00302 0 1218900 -515.00638 -515.00638 -19.261139 -30.274837 84.592041 -112.10062 -515.00638 0 1219000 -515.00696 -515.00696 -2.7847026 6.8186688 -11.65482 -3.5179565 -515.00696 0 1219100 -515.00698 -515.00698 -0.53210339 0.94714604 -0.019451696 -2.5240045 -515.00698 0 1219200 -515.00698 -515.00698 -0.14442062 -3.0596998 1.6556167 0.97082122 -515.00698 0 1219300 -515.00698 -515.00698 0.020839308 0.010283769 0.028437811 0.023796343 -515.00698 0 1219320 -515.00698 -515.00698 -0.012968481 -0.019422511 -0.0075158856 -0.011967045 -515.00698 0 Loop time of 0.759165 on 1 procs for 434 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 = -515.003023463 -515.006978733 -515.006978733 Force two-norm initial, final = 0.797452 2.40691e-05 Force max component initial, final = 0.694373 1.53593e-05 Final line search alpha, max atom move = 1 1.53593e-05 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62657 | 0.62657 | 0.62657 | 0.0 | 82.53 Neigh | 0.062604 | 0.062604 | 0.062604 | 0.0 | 8.25 Comm | 0.019615 | 0.019615 | 0.019615 | 0.0 | 2.58 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.06 Other | | 0.04975 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27929 ave 27929 max 27929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27929 Ave neighs/atom = 240.767 Neighbor list builds = 97 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 : 1219320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219320 -514.83322 -514.83322 259.40258 -289.23267 102.44371 964.9967 -514.83322 0 1219400 -514.83794 -514.83794 -18.148556 -42.341578 -45.198016 33.093925 -514.83794 0 1219500 -514.83796 -514.83796 0.8965728 1.5225275 -2.1537031 3.320894 -514.83796 0 1219600 -514.83796 -514.83796 -0.2873115 -0.028430324 -1.3772685 0.54376435 -514.83796 0 1219700 -514.83796 -514.83796 0.19655036 0.18829116 0.20224612 0.19911382 -514.83796 0 1219800 -514.83796 -514.83796 -0.23145654 -0.50762409 -0.29333372 0.10658819 -514.83796 0 1219900 -514.83796 -514.83796 -0.065499062 -0.070807743 -0.091042595 -0.034646848 -514.83796 0 1220000 -514.83796 -514.83796 -0.028204763 -0.029898257 -0.04160466 -0.013111373 -514.83796 0 1220003 -514.83796 -514.83796 0.021339259 0.013344591 0.023854184 0.026819003 -514.83796 0 Loop time of 1.22374 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 = -514.833218856 -514.83796368 -514.83796368 Force two-norm initial, final = 0.848088 3.94165e-05 Force max component initial, final = 0.762968 2.12027e-05 Final line search alpha, max atom move = 1 2.12027e-05 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0611 | 1.0611 | 1.0611 | 0.0 | 86.71 Neigh | 0.043125 | 0.043125 | 0.043125 | 0.0 | 3.52 Comm | 0.029946 | 0.029946 | 0.029946 | 0.0 | 2.45 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00086617 | 0.00086617 | 0.00086617 | 0.0 | 0.07 Other | | 0.08849 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27917 ave 27917 max 27917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27917 Ave neighs/atom = 240.664 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 : 1220003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220003 -514.67705 -514.67705 303.7343 -190.57455 106.94388 994.83358 -514.67705 0 1220100 -514.68209 -514.68209 -5.0057234 -24.93886 19.026331 -9.1046406 -514.68209 0 1220200 -514.68213 -514.68213 2.1567043 4.0302083 2.5845564 -0.14465188 -514.68213 0 1220300 -514.68213 -514.68213 0.55791855 0.39043452 1.1584264 0.12489474 -514.68213 0 1220400 -514.68213 -514.68213 -0.038589307 -0.14391627 -0.0054026934 0.033551044 -514.68213 0 1220500 -514.68213 -514.68213 -0.015371304 0.010018492 0.028303922 -0.084436325 -514.68213 0 1220600 -514.68213 -514.68213 -0.0035635848 0.01635273 -0.026377205 -0.00066627933 -514.68213 0 1220619 -514.68213 -514.68213 0.002499555 0.0054958474 0.0017316661 0.00027115142 -514.68213 0 Loop time of 1.12209 on 1 procs for 616 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.677054142 -514.682133073 -514.682133073 Force two-norm initial, final = 0.85156 5.56883e-06 Force max component initial, final = 0.786857 4.34929e-06 Final line search alpha, max atom move = 1 4.34929e-06 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94153 | 0.94153 | 0.94153 | 0.0 | 83.91 Neigh | 0.071447 | 0.071447 | 0.071447 | 0.0 | 6.37 Comm | 0.028613 | 0.028613 | 0.028613 | 0.0 | 2.55 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.07 Other | | 0.07959 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27917 ave 27917 max 27917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27917 Ave neighs/atom = 240.664 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 : 1220619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220619 -514.54346 -514.54346 323.37403 -83.934692 97.551493 956.5053 -514.54346 0 1220700 -514.54819 -514.54819 -8.7463327 -5.5858833 -13.732934 -6.9201808 -514.54819 0 1220800 -514.54824 -514.54824 0.66708664 -1.0360601 0.51271777 2.5246022 -514.54824 0 1220900 -514.54824 -514.54824 0.66451403 -0.16902004 -0.4798514 2.6424135 -514.54824 0 1221000 -514.54824 -514.54824 0.62651307 1.8494345 3.2260135 -3.1959087 -514.54824 0 1221100 -514.54824 -514.54824 -0.0022691613 0.023802597 -0.022310177 -0.0082999045 -514.54824 0 1221200 -514.54824 -514.54824 -0.0012058942 0.041652148 -0.051299579 0.0060297484 -514.54824 0 1221300 -514.54824 -514.54824 0.015540324 0.016469948 0.013892949 0.016258076 -514.54824 0 1221322 -514.54824 -514.54824 0.046346642 0.091643905 0.029165194 0.018230828 -514.54824 0 Loop time of 1.26793 on 1 procs for 703 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.543461527 -514.548241688 -514.548241688 Force two-norm initial, final = 0.805114 7.78845e-05 Force max component initial, final = 0.756888 7.25567e-05 Final line search alpha, max atom move = 1 7.25567e-05 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0925 | 1.0925 | 1.0925 | 0.0 | 86.17 Neigh | 0.050393 | 0.050393 | 0.050393 | 0.0 | 3.97 Comm | 0.031335 | 0.031335 | 0.031335 | 0.0 | 2.47 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.07 Other | | 0.09264 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27866 ave 27866 max 27866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27866 Ave neighs/atom = 240.224 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 : 1221322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221322 -514.43785 -514.43785 312.11311 6.6459527 78.542441 851.15095 -514.43785 0 1221400 -514.44162 -514.44162 -67.649421 -74.392698 -93.555335 -35.000229 -514.44162 0 1221500 -514.44171 -514.44171 7.0510743 19.353014 -0.11151214 1.9117207 -514.44171 0 1221600 -514.44171 -514.44171 0.96164034 3.188829 0.17721823 -0.48112616 -514.44171 0 1221700 -514.44171 -514.44171 -1.24464 -1.0613236 -1.4047806 -1.2678157 -514.44171 0 1221800 -514.44171 -514.44171 0.00061811919 -0.0018208548 0.006347503 -0.0026722906 -514.44171 0 1221843 -514.44171 -514.44171 -0.00082050194 -0.01252536 0.00024905793 0.0098147966 -514.44171 0 Loop time of 0.946317 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 = -514.437852571 -514.441711744 -514.441711744 Force two-norm initial, final = 0.711022 1.61752e-05 Force max component initial, final = 0.673859 9.92104e-06 Final line search alpha, max atom move = 1 9.92104e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79559 | 0.79559 | 0.79559 | 0.0 | 84.07 Neigh | 0.059339 | 0.059339 | 0.059339 | 0.0 | 6.27 Comm | 0.024339 | 0.024339 | 0.024339 | 0.0 | 2.57 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.07 Other | | 0.0663 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27854 ave 27854 max 27854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27854 Ave neighs/atom = 240.121 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 : 1221843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221843 -514.3623 -514.3623 265.16491 55.175506 55.635882 684.68335 -514.3623 0 1221900 -514.36471 -514.36471 39.46482 11.838658 72.970784 33.585019 -514.36471 0 1222000 -514.36482 -514.36482 2.4577009 2.1823626 -0.28479845 5.4755387 -514.36482 0 1222100 -514.36482 -514.36482 0.80990156 0.1485683 -0.38080546 2.6619418 -514.36482 0 1222200 -514.36482 -514.36482 -0.14477796 -0.073806779 0.4169801 -0.77750719 -514.36482 0 1222300 -514.36482 -514.36482 0.020058849 -0.0097517602 -0.12123813 0.19116644 -514.36482 0 1222400 -514.36482 -514.36482 -0.0018509451 0.0022563657 -0.0019719602 -0.0058372409 -514.36482 0 1222500 -514.36482 -514.36482 -5.3032024e-05 3.1395202e-05 8.2567102e-06 -0.00019874798 -514.36482 0 1222600 -514.36482 -514.36482 -1.6158287e-08 -1.4790354e-07 6.9641743e-08 2.9786939e-08 -514.36482 0 1222619 -514.36482 -514.36482 -1.1170195e-07 -1.0358358e-07 -1.0059942e-07 -1.3092286e-07 -514.36482 0 Loop time of 1.36502 on 1 procs for 776 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.362301338 -514.364823612 -514.364823612 Force two-norm initial, final = 0.571201 2.68588e-10 Force max component initial, final = 0.542336 1.03708e-10 Final line search alpha, max atom move = 1 1.03708e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1844 | 1.1844 | 1.1844 | 0.0 | 86.76 Neigh | 0.046707 | 0.046707 | 0.046707 | 0.0 | 3.42 Comm | 0.033459 | 0.033459 | 0.033459 | 0.0 | 2.45 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.02 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.07 Other | | 0.09938 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27836 ave 27836 max 27836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27836 Ave neighs/atom = 239.966 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 : 1222619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222619 -514.31662 -514.31662 188.93854 61.981131 32.982879 471.85162 -514.31662 0 1222700 -514.31779 -514.31779 -8.169626 5.6110179 -12.199292 -17.920604 -514.31779 0 1222800 -514.31779 -514.31779 1.1392548 1.6290448 1.25038 0.53833947 -514.31779 0 1222900 -514.31779 -514.31779 0.47111393 0.70958109 0.71084213 -0.0070814395 -514.31779 0 1223000 -514.31779 -514.31779 -0.012770584 0.084677013 -0.0061769709 -0.11681179 -514.31779 0 1223100 -514.31779 -514.31779 0.042350671 -0.0066118115 0.059649758 0.074014067 -514.31779 0 1223200 -514.31779 -514.31779 -0.019603817 -0.014503007 -0.012926246 -0.031382197 -514.31779 0 1223300 -514.31779 -514.31779 0.0095306558 0.01156116 0.0040309549 0.012999852 -514.31779 0 1223400 -514.31779 -514.31779 -1.4163966e-07 -3.2260947e-06 2.9212725e-06 -1.2009676e-07 -514.31779 0 1223500 -514.31779 -514.31779 -1.9889736e-09 -4.2933175e-09 -3.1811994e-09 1.507596e-09 -514.31779 0 1223504 -514.31779 -514.31779 -6.0700479e-09 -1.113281e-08 6.3274891e-09 -1.3404822e-08 -514.31779 0 Loop time of 1.48938 on 1 procs for 885 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.316617295 -514.317793613 -514.317793613 Force two-norm initial, final = 0.393548 1.75373e-11 Force max component initial, final = 0.373913 1.06228e-11 Final line search alpha, max atom move = 1 1.06228e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3166 | 1.3166 | 1.3166 | 0.0 | 88.40 Neigh | 0.026892 | 0.026892 | 0.026892 | 0.0 | 1.81 Comm | 0.035515 | 0.035515 | 0.035515 | 0.0 | 2.38 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.02 Modify | 0.0010111 | 0.0010111 | 0.0010111 | 0.0 | 0.07 Other | | 0.1091 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27838 ave 27838 max 27838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27838 Ave neighs/atom = 239.983 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 : 1223504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223504 -514.29978 -514.29978 94.695479 41.235204 11.494766 231.35647 -514.29978 0 1223600 -514.30004 -514.30004 -11.9792 -4.94619 -18.669673 -12.321738 -514.30004 0 1223700 -514.30004 -514.30004 -0.62197066 -2.1985561 0.30769446 0.024949643 -514.30004 0 1223800 -514.30004 -514.30004 0.37714463 0.52297026 0.29429668 0.31416695 -514.30004 0 1223900 -514.30004 -514.30004 -1.320614 -1.8117783 -0.94620443 -1.2038592 -514.30004 0 1224000 -514.30004 -514.30004 0.41962614 0.36957149 0.37535007 0.51395686 -514.30004 0 1224100 -514.30004 -514.30004 0.025419458 0.10091324 0.020412622 -0.045067492 -514.30004 0 1224200 -514.30004 -514.30004 1.6986458e-06 -0.00020057866 0.0052476572 -0.0050419826 -514.30004 0 1224270 -514.30004 -514.30004 -8.1535663e-05 9.2974325e-05 0.00011871222 -0.00045629353 -514.30004 0 Loop time of 1.32168 on 1 procs for 766 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.299782054 -514.300041022 -514.300041022 Force two-norm initial, final = 0.19246 3.8846e-07 Force max component initial, final = 0.183392 3.61701e-07 Final line search alpha, max atom move = 1 3.61701e-07 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1669 | 1.1669 | 1.1669 | 0.0 | 88.29 Neigh | 0.024293 | 0.024293 | 0.024293 | 0.0 | 1.84 Comm | 0.031465 | 0.031465 | 0.031465 | 0.0 | 2.38 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00086522 | 0.00086522 | 0.00086522 | 0.0 | 0.07 Other | | 0.09792 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27820 ave 27820 max 27820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27820 Ave neighs/atom = 239.828 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 : 1224270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224270 -514.31094 -514.31094 -10.163939 0.36293948 -10.146446 -20.70831 -514.31094 0 1224300 -514.31099 -514.31099 -0.8243158 0.91513433 -3.3345224 -0.053559325 -514.31099 0 1224400 -514.31099 -514.31099 -2.1349082 -2.2115999 -3.6761605 -0.51696424 -514.31099 0 1224500 -514.31099 -514.31099 -0.7951984 -0.19404902 -2.2035758 0.01202959 -514.31099 0 1224600 -514.31099 -514.31099 -0.40398459 -0.23815778 -0.90117204 -0.072623947 -514.31099 0 1224700 -514.31099 -514.31099 -0.21112338 -0.29818538 -0.18749135 -0.14769342 -514.31099 0 1224800 -514.31099 -514.31099 -0.0021207469 -0.0038762752 2.4152013e-05 -0.0025101175 -514.31099 0 1224900 -514.31099 -514.31099 -0.001442703 -0.00358446 -0.0040474401 0.0033037912 -514.31099 0 1225000 -514.31099 -514.31099 -2.5397633e-05 0.00018819349 -0.00029799322 3.360683e-05 -514.31099 0 1225091 -514.31099 -514.31099 3.0617891e-06 1.8223579e-06 4.7129805e-06 2.6500289e-06 -514.31099 0 Loop time of 1.40403 on 1 procs for 821 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.31093807 -514.310992217 -514.310992217 Force two-norm initial, final = 0.0343876 4.55342e-09 Force max component initial, final = 0.0164175 3.73633e-09 Final line search alpha, max atom move = 1 3.73633e-09 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2556 | 1.2556 | 1.2556 | 0.0 | 89.43 Neigh | 0.0086946 | 0.0086946 | 0.0086946 | 0.0 | 0.62 Comm | 0.032806 | 0.032806 | 0.032806 | 0.0 | 2.34 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.00092649 | 0.00092649 | 0.00092649 | 0.0 | 0.07 Other | | 0.1057 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27839 ave 27839 max 27839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27839 Ave neighs/atom = 239.991 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 : 1225091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225091 -514.34981 -514.34981 -112.52425 -38.471951 -30.918148 -268.18264 -514.34981 0 1225100 -514.35021 -514.35021 -145.92063 -217.6189 -65.995959 -154.14704 -514.35021 0 1225200 -514.35041 -514.35041 -3.6212889 -4.9751728 -0.45795383 -5.43074 -514.35041 0 1225300 -514.35042 -514.35042 -0.26005358 1.2461998 -1.4748195 -0.55154108 -514.35042 0 1225400 -514.35042 -514.35042 -0.049020945 0.33729297 0.19292827 -0.67728407 -514.35042 0 1225500 -514.35042 -514.35042 0.00020684214 -0.00036969039 -0.00041761439 0.0014078312 -514.35042 0 1225517 -514.35042 -514.35042 -0.0093550711 -0.0094306845 -0.0068663858 -0.011768143 -514.35042 0 Loop time of 0.754066 on 1 procs for 426 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.349810543 -514.35042224 -514.35042224 Force two-norm initial, final = 0.233552 1.48838e-05 Force max component initial, final = 0.212607 9.32913e-06 Final line search alpha, max atom move = 1 9.32913e-06 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64402 | 0.64402 | 0.64402 | 0.0 | 85.41 Neigh | 0.036608 | 0.036608 | 0.036608 | 0.0 | 4.85 Comm | 0.019091 | 0.019091 | 0.019091 | 0.0 | 2.53 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.06 Other | | 0.05374 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5519 ave 5519 max 5519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27914 ave 27914 max 27914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27914 Ave neighs/atom = 240.638 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 : 1225517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225517 -514.4167 -514.4167 -206.56788 -62.790122 -51.931772 -504.98174 -514.4167 0 1225600 -514.41844 -514.41844 4.3904038 21.961188 7.3016769 -16.091654 -514.41844 0 1225700 -514.41847 -514.41847 -0.41981399 -0.13788559 -0.45432039 -0.66723599 -514.41847 0 1225800 -514.41847 -514.41847 -0.94958634 -1.1175177 -0.96698336 -0.76425794 -514.41847 0 1225900 -514.41847 -514.41847 -0.003508445 0.093255197 -0.049241325 -0.054539207 -514.41847 0 1226000 -514.41847 -514.41847 0.00019355791 0.0003900051 -3.6516752e-05 0.00022718538 -514.41847 0 1226100 -514.41847 -514.41847 1.1519797e-06 8.115754e-07 9.2510817e-07 1.7192556e-06 -514.41847 0 1226157 -514.41847 -514.41847 9.801581e-09 1.3346213e-08 1.5892105e-08 1.664258e-10 -514.41847 0 Loop time of 1.11648 on 1 procs for 640 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.416695173 -514.418466477 -514.418466477 Force two-norm initial, final = 0.43151 5.24953e-11 Force max component initial, final = 0.400254 1.26525e-11 Final line search alpha, max atom move = 1 1.26525e-11 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96416 | 0.96416 | 0.96416 | 0.0 | 86.36 Neigh | 0.04306 | 0.04306 | 0.04306 | 0.0 | 3.86 Comm | 0.027399 | 0.027399 | 0.027399 | 0.0 | 2.45 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.07 Other | | 0.08093 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27879 ave 27879 max 27879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27879 Ave neighs/atom = 240.336 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 : 1226157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226157 -514.51206 -514.51206 -284.15386 -56.737269 -73.486871 -722.23743 -514.51206 0 1226200 -514.51482 -514.51482 97.571289 107.11656 148.23351 37.363803 -514.51482 0 1226300 -514.51526 -514.51526 -10.698497 -17.757606 10.151916 -24.489802 -514.51526 0 1226400 -514.51528 -514.51528 -6.7885014 -11.414281 -15.120972 6.1697493 -514.51528 0 1226500 -514.51529 -514.51529 5.1999938 8.6933617 5.5355741 1.3710455 -514.51529 0 1226600 -514.51529 -514.51529 -1.0905811 -1.0617776 -1.7232443 -0.48672135 -514.51529 0 1226700 -514.51529 -514.51529 -0.010353103 -0.024982199 0.0079511245 -0.014028236 -514.51529 0 1226800 -514.51529 -514.51529 -0.0017226332 -0.00252578 -0.0020535317 -0.00058858784 -514.51529 0 1226900 -514.51529 -514.51529 1.6017729e-06 1.7656863e-06 1.6250915e-06 1.414541e-06 -514.51529 0 1226992 -514.51529 -514.51529 1.7832502e-09 -8.1310569e-09 9.9595947e-09 3.5212129e-09 -514.51529 0 Loop time of 1.47493 on 1 procs for 835 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.512056065 -514.515286255 -514.515286255 Force two-norm initial, final = 0.610887 3.14347e-11 Force max component initial, final = 0.572258 7.8879e-12 Final line search alpha, max atom move = 1 7.8879e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2328 | 1.2328 | 1.2328 | 0.0 | 83.58 Neigh | 0.10181 | 0.10181 | 0.10181 | 0.0 | 6.90 Comm | 0.037777 | 0.037777 | 0.037777 | 0.0 | 2.56 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.0009253 | 0.0009253 | 0.0009253 | 0.0 | 0.06 Other | | 0.1015 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27910 ave 27910 max 27910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27910 Ave neighs/atom = 240.603 Neighbor list builds = 144 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 : 1226992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226992 -514.63542 -514.63542 -335.05167 -9.7006328 -93.657057 -901.79733 -514.63542 0 1227000 -514.63807 -514.63807 41.680236 502.81863 -502.2799 124.50198 -514.63807 0 1227100 -514.63997 -514.63997 6.9576351 8.4400352 5.5229812 6.909889 -514.63997 0 1227200 -514.63999 -514.63999 -1.8209078 -3.2762429 -1.3748985 -0.81158196 -514.63999 0 1227300 -514.63999 -514.63999 0.056862149 0.061936337 0.048909022 0.059741087 -514.63999 0 1227400 -514.63999 -514.63999 -0.0011991972 -0.0013262543 -0.0010917848 -0.0011795525 -514.63999 0 1227500 -514.63999 -514.63999 -7.2663455e-08 -6.5602897e-08 -1.4332727e-08 -1.3805474e-07 -514.63999 0 1227600 -514.63999 -514.63999 -1.2841031e-10 9.2592873e-10 -3.6699493e-09 2.3587896e-09 -514.63999 0 1227637 -514.63999 -514.63999 -3.8546729e-09 -3.9460392e-09 -2.1763035e-09 -5.4416759e-09 -514.63999 0 Loop time of 1.14222 on 1 procs for 645 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.635419809 -514.639992613 -514.639992613 Force two-norm initial, final = 0.758252 5.8787e-12 Force max component initial, final = 0.714212 4.30964e-12 Final line search alpha, max atom move = 1 4.30964e-12 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97885 | 0.97885 | 0.97885 | 0.0 | 85.70 Neigh | 0.051653 | 0.051653 | 0.051653 | 0.0 | 4.52 Comm | 0.028421 | 0.028421 | 0.028421 | 0.0 | 2.49 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00072646 | 0.00072646 | 0.00072646 | 0.0 | 0.06 Other | | 0.08239 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27932 ave 27932 max 27932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27932 Ave neighs/atom = 240.793 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 : 1227637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227637 -514.78379 -514.78379 -355.71342 67.249289 -107.81739 -1026.5721 -514.78379 0 1227700 -514.78895 -514.78895 -126.86967 88.788943 -243.46693 -225.93102 -514.78895 0 1227800 -514.7892 -514.7892 -1.3450976 -5.2709318 6.8530385 -5.6173996 -514.7892 0 1227900 -514.78921 -514.78921 -0.97810446 3.4768743 -6.9927569 0.58156919 -514.78921 0 1228000 -514.78921 -514.78921 0.77663034 1.3465059 1.2881755 -0.30479041 -514.78921 0 1228100 -514.78921 -514.78921 -0.064757214 -0.49757161 0.32532453 -0.02202456 -514.78921 0 1228200 -514.78921 -514.78921 0.037640698 -0.007506182 0.094409322 0.026018953 -514.78921 0 1228300 -514.78921 -514.78921 0.042821657 0.051145328 0.054763382 0.02255626 -514.78921 0 1228371 -514.78921 -514.78921 0.0033094349 -0.002403497 0.0090648238 0.003266978 -514.78921 0 Loop time of 1.30623 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 = -514.783786965 -514.789207478 -514.789207478 Force two-norm initial, final = 0.863041 1.16769e-05 Force max component initial, final = 0.812627 7.17236e-06 Final line search alpha, max atom move = 1 7.17236e-06 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0985 | 1.0985 | 1.0985 | 0.0 | 84.10 Neigh | 0.08117 | 0.08117 | 0.08117 | 0.0 | 6.21 Comm | 0.033327 | 0.033327 | 0.033327 | 0.0 | 2.55 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.07 Other | | 0.0922 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27920 ave 27920 max 27920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27920 Ave neighs/atom = 240.69 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 : 1228371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228371 -514.95064 -514.95064 -344.08916 160.57571 -110.85705 -1081.9861 -514.95064 0 1228400 -514.95557 -514.95557 -166.15146 -229.05705 -168.25178 -101.14554 -514.95557 0 1228500 -514.95618 -514.95618 27.191701 55.887159 4.6214912 21.066454 -514.95618 0 1228600 -514.95619 -514.95619 0.37420202 0.23516731 0.46639315 0.4210456 -514.95619 0 1228700 -514.95619 -514.95619 -0.24473813 0.12472032 -0.52391313 -0.33502159 -514.95619 0 1228800 -514.95619 -514.95619 -0.017497005 -0.01246496 -0.013535287 -0.026490767 -514.95619 0 1228900 -514.95619 -514.95619 2.5888491e-05 -1.2767677e-05 -9.2747754e-05 0.0001831809 -514.95619 0 1229000 -514.95619 -514.95619 3.974911e-06 1.004214e-05 1.1900835e-06 6.925091e-07 -514.95619 0 1229011 -514.95619 -514.95619 1.3651724e-07 -9.1908591e-08 5.4138644e-06 -4.9124041e-06 -514.95619 0 Loop time of 1.1317 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 = -514.950642177 -514.956193654 -514.956193654 Force two-norm initial, final = 0.91547 6.22407e-09 Force max component initial, final = 0.856068 4.28178e-09 Final line search alpha, max atom move = 1 4.28178e-09 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95819 | 0.95819 | 0.95819 | 0.0 | 84.67 Neigh | 0.063309 | 0.063309 | 0.063309 | 0.0 | 5.59 Comm | 0.028815 | 0.028815 | 0.028815 | 0.0 | 2.55 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.06 Other | | 0.08046 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27932 ave 27932 max 27932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27932 Ave neighs/atom = 240.793 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 : 1229011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229011 -515.12601 -515.12601 -306.3707 247.37877 -100.30502 -1066.1859 -515.12601 0 1229100 -515.13086 -515.13086 35.25363 17.945002 73.207104 14.608784 -515.13086 0 1229200 -515.13102 -515.13102 -4.646096 2.9184435 0.189431 -17.046162 -515.13102 0 1229300 -515.13102 -515.13102 -0.63257913 -4.0386476 -0.10487259 2.2457828 -515.13102 0 1229400 -515.13103 -515.13103 0.10175152 0.26975466 0.50819883 -0.47269894 -515.13103 0 1229500 -515.13103 -515.13103 -0.00045924776 0.061364551 0.053823762 -0.11656606 -515.13103 0 1229600 -515.13103 -515.13103 0.0021769241 -0.0018908752 0.00017239669 0.0082492509 -515.13103 0 1229700 -515.13103 -515.13103 -0.00013818055 -0.00012523019 7.9282137e-05 -0.00036859359 -515.13103 0 1229800 -515.13103 -515.13103 -1.6754413e-08 5.9300545e-09 -8.3006535e-08 2.6813241e-08 -515.13103 0 1229837 -515.13103 -515.13103 -4.8726235e-08 -5.3697662e-08 -6.2062227e-08 -3.0418814e-08 -515.13103 0 Loop time of 1.50242 on 1 procs for 826 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.126011113 -515.131026399 -515.131026399 Force two-norm initial, final = 0.913274 8.53534e-11 Force max component initial, final = 0.84319 4.90669e-11 Final line search alpha, max atom move = 1 4.90669e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2625 | 1.2625 | 1.2625 | 0.0 | 84.03 Neigh | 0.093538 | 0.093538 | 0.093538 | 0.0 | 6.23 Comm | 0.038542 | 0.038542 | 0.038542 | 0.0 | 2.57 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.00099707 | 0.00099707 | 0.00099707 | 0.0 | 0.07 Other | | 0.1066 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27936 ave 27936 max 27936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27936 Ave neighs/atom = 240.828 Neighbor list builds = 130 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 : 1229837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229837 -515.29769 -515.29769 -257.92422 297.9918 -79.711652 -992.05282 -515.29769 0 1229900 -515.3016 -515.3016 67.342246 4.4583451 54.77032 142.79807 -515.3016 0 1230000 -515.30175 -515.30175 -0.87559471 -5.564575 2.8246664 0.11312447 -515.30175 0 1230100 -515.30175 -515.30175 0.03535557 -0.267924 -0.036125752 0.41011646 -515.30175 0 1230200 -515.30175 -515.30175 6.2094512e-05 -0.0020657311 0.0022672266 -1.5211994e-05 -515.30175 0 1230217 -515.30175 -515.30175 -0.0044170599 -0.012070594 -0.014230688 0.013050102 -515.30175 0 Loop time of 0.698763 on 1 procs for 380 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.297692515 -515.301751403 -515.301751403 Force two-norm initial, final = 0.861183 1.91295e-05 Force max component initial, final = 0.784272 1.12477e-05 Final line search alpha, max atom move = 1 1.12477e-05 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58421 | 0.58421 | 0.58421 | 0.0 | 83.61 Neigh | 0.047 | 0.047 | 0.047 | 0.0 | 6.73 Comm | 0.017986 | 0.017986 | 0.017986 | 0.0 | 2.57 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.06 Other | | 0.04901 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27932 ave 27932 max 27932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27932 Ave neighs/atom = 240.793 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230217 -515.4531 -515.4531 -211.83194 289.93788 -54.731556 -870.70214 -515.4531 0 1230300 -515.45591 -515.45591 10.131851 37.448465 34.78065 -41.833561 -515.45591 0 1230400 -515.45602 -515.45602 0.44169088 -0.084185015 0.28383439 1.1254232 -515.45602 0 1230500 -515.45603 -515.45603 0.62168681 0.96763085 -0.80630409 1.7037337 -515.45603 0 1230600 -515.45603 -515.45603 -0.055386143 0.055763925 -0.21941475 -0.0025076051 -515.45603 0 1230700 -515.45603 -515.45603 -0.022529642 -0.043751362 0.010508188 -0.034345752 -515.45603 0 1230800 -515.45603 -515.45603 -0.00011892482 -7.2951673e-05 -0.00012350625 -0.00016031655 -515.45603 0 1230807 -515.45603 -515.45603 0.00056855526 0.00056427969 0.00059312803 0.00054825807 -515.45603 0 Loop time of 1.04224 on 1 procs for 590 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.453099676 -515.456025917 -515.456025917 Force two-norm initial, final = 0.760433 1.10208e-06 Force max component initial, final = 0.688138 4.6869e-07 Final line search alpha, max atom move = 1 4.6869e-07 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87279 | 0.87279 | 0.87279 | 0.0 | 83.74 Neigh | 0.06874 | 0.06874 | 0.06874 | 0.0 | 6.60 Comm | 0.026861 | 0.026861 | 0.026861 | 0.0 | 2.58 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.06 Other | | 0.07306 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27916 ave 27916 max 27916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27916 Ave neighs/atom = 240.655 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 : 1230807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230807 -515.58076 -515.58076 -169.6868 223.13918 -23.921068 -708.2785 -515.58076 0 1230900 -515.58256 -515.58256 -2.2170528 -6.6057949 -5.5854063 5.5400427 -515.58256 0 1231000 -515.58257 -515.58257 2.4947687 -1.32133 8.3176548 0.48798138 -515.58257 0 1231100 -515.58257 -515.58257 0.16614534 0.086559346 -0.13210858 0.54398524 -515.58257 0 1231200 -515.58257 -515.58257 -0.020899841 -0.028470549 -0.031625843 -0.0026031321 -515.58257 0 1231300 -515.58257 -515.58257 -0.00084256511 -0.0014106406 -0.0013660014 0.00024894667 -515.58257 0 1231302 -515.58257 -515.58257 -3.753488e-05 0.00013585827 -0.00013933845 -0.00010912446 -515.58257 0 Loop time of 0.836562 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 = -515.580762944 -515.582572909 -515.582572909 Force two-norm initial, final = 0.613698 6.02413e-07 Force max component initial, final = 0.559649 1.2945e-07 Final line search alpha, max atom move = 1 1.2945e-07 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72099 | 0.72099 | 0.72099 | 0.0 | 86.18 Neigh | 0.034235 | 0.034235 | 0.034235 | 0.0 | 4.09 Comm | 0.0209 | 0.0209 | 0.0209 | 0.0 | 2.50 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.07 Other | | 0.05974 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27921 ave 27921 max 27921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27921 Ave neighs/atom = 240.698 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 : 1231302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231302 -515.67152 -515.67152 -131.5026 107.68113 13.084844 -515.27378 -515.67152 0 1231400 -515.6724 -515.6724 0.65025541 -9.7036051 5.0612825 6.5930888 -515.6724 0 1231500 -515.67241 -515.67241 -0.21992147 -0.42791992 -0.22974166 -0.0021028317 -515.67241 0 1231600 -515.67241 -515.67241 -0.023325031 0.18133662 -0.043913019 -0.20739869 -515.67241 0 1231700 -515.67241 -515.67241 -0.13899979 -0.10194417 -0.1698231 -0.14523211 -515.67241 0 1231746 -515.67241 -515.67241 -0.00040481227 0.0082736172 -0.0068292195 -0.0026588345 -515.67241 0 Loop time of 0.795837 on 1 procs for 444 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.67152349 -515.672408876 -515.672408876 Force two-norm initial, final = 0.434524 8.9047e-06 Force max component initial, final = 0.407082 6.53503e-06 Final line search alpha, max atom move = 1 6.53503e-06 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66757 | 0.66757 | 0.66757 | 0.0 | 83.88 Neigh | 0.051081 | 0.051081 | 0.051081 | 0.0 | 6.42 Comm | 0.020558 | 0.020558 | 0.020558 | 0.0 | 2.58 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.06 Other | | 0.05606 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5509 ave 5509 max 5509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27919 ave 27919 max 27919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27919 Ave neighs/atom = 240.681 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 : 1231746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231746 -515.71955 -515.71955 -96.841752 -39.216268 54.486271 -305.79526 -515.71955 0 1231800 -515.71981 -515.71981 3.9016149 5.6734026 2.6331157 3.3983262 -515.71981 0 1231900 -515.71982 -515.71982 5.6502676 7.6054907 4.0270693 5.3182426 -515.71982 0 1232000 -515.71982 -515.71982 0.88070709 -0.082215055 -0.19572505 2.9200614 -515.71982 0 1232100 -515.71983 -515.71983 -0.69406115 -0.66907623 -0.75675138 -0.65635584 -515.71983 0 1232200 -515.71983 -515.71983 -0.04036426 0.0043516051 -0.2345908 0.10914642 -515.71983 0 1232300 -515.71983 -515.71983 -0.01392749 -0.034094797 0.042690895 -0.050378568 -515.71983 0 1232400 -515.71983 -515.71983 -0.0015770133 -0.0013630831 -0.00074331635 -0.0026246405 -515.71983 0 1232401 -515.71983 -515.71983 0.004013566 0.0034516024 0.0062710445 0.002318051 -515.71983 0 Loop time of 1.11512 on 1 procs for 655 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.719548444 -515.7198251 -515.7198251 Force two-norm initial, final = 0.256628 6.69773e-06 Force max component initial, final = 0.241561 4.95328e-06 Final line search alpha, max atom move = 1 4.95328e-06 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97175 | 0.97175 | 0.97175 | 0.0 | 87.14 Neigh | 0.034595 | 0.034595 | 0.034595 | 0.0 | 3.10 Comm | 0.027309 | 0.027309 | 0.027309 | 0.0 | 2.45 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00076747 | 0.00076747 | 0.00076747 | 0.0 | 0.07 Other | | 0.08054 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27920 ave 27920 max 27920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27920 Ave neighs/atom = 240.69 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 : 1232401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232401 -515.72293 -515.72293 -64.08758 -195.10485 97.53379 -94.691676 -515.72293 0 1232500 -515.72296 -515.72296 1.7100204 1.3593464 1.4756355 2.2950794 -515.72296 0 1232600 -515.72296 -515.72296 0.38440654 -0.45572838 0.31647403 1.292474 -515.72296 0 1232700 -515.72296 -515.72296 0.57462174 0.53251768 0.98165305 0.2096945 -515.72296 0 1232800 -515.72296 -515.72296 -0.13888926 -0.17315972 -0.11200762 -0.13150043 -515.72296 0 1232900 -515.72296 -515.72296 0.00024656232 0.0013537594 -0.0018829908 0.0012689184 -515.72296 0 1233000 -515.72296 -515.72296 3.2464426e-07 1.9816077e-06 4.1607287e-07 -1.4237478e-06 -515.72296 0 1233100 -515.72296 -515.72296 7.6325497e-09 -1.4771343e-07 3.4605701e-07 -1.7544593e-07 -515.72296 0 1233158 -515.72296 -515.72296 9.6403251e-09 -2.7237451e-09 8.9421629e-09 2.2702558e-08 -515.72296 0 Loop time of 1.25425 on 1 procs for 757 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.722931684 -515.722964494 -515.722964494 Force two-norm initial, final = 0.188755 3.13978e-11 Force max component initial, final = 0.154111 1.79322e-11 Final line search alpha, max atom move = 1 1.79322e-11 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1233 | 1.1233 | 1.1233 | 0.0 | 89.56 Neigh | 0.0067544 | 0.0067544 | 0.0067544 | 0.0 | 0.54 Comm | 0.029481 | 0.029481 | 0.029481 | 0.0 | 2.35 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00086021 | 0.00086021 | 0.00086021 | 0.0 | 0.07 Other | | 0.09374 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27930 ave 27930 max 27930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27930 Ave neighs/atom = 240.776 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 : 1233158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233158 -515.68381 -515.68381 -29.585686 -334.67414 139.98373 105.93335 -515.68381 0 1233200 -515.68393 -515.68393 -3.1731427 -13.890618 -17.552611 21.923801 -515.68393 0 1233300 -515.68393 -515.68393 -1.4457856 -1.4117715 -1.4443684 -1.4812169 -515.68393 0 1233400 -515.68393 -515.68393 -0.5296258 -1.4142848 -0.48781673 0.31322415 -515.68393 0 1233500 -515.68393 -515.68393 -0.32432087 -1.0114502 -0.26465681 0.30314439 -515.68393 0 1233600 -515.68393 -515.68393 0.0032808939 0.0050928171 0.00071039555 0.0040394691 -515.68393 0 1233700 -515.68393 -515.68393 3.6513507e-05 -0.0001332295 -0.00074405649 0.00098682652 -515.68393 0 1233704 -515.68393 -515.68393 0.0002941102 0.00043678708 0.00037339744 7.2146094e-05 -515.68393 0 Loop time of 0.91258 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 = -515.683807651 -515.683934034 -515.683934034 Force two-norm initial, final = 0.302818 4.6373e-07 Force max component initial, final = 0.264345 3.45051e-07 Final line search alpha, max atom move = 1 3.45051e-07 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81174 | 0.81174 | 0.81174 | 0.0 | 88.95 Neigh | 0.011297 | 0.011297 | 0.011297 | 0.0 | 1.24 Comm | 0.021526 | 0.021526 | 0.021526 | 0.0 | 2.36 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.07 Other | | 0.06727 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 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 : 1233704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233704 -515.608 -515.608 9.8501464 -435.78143 178.88551 286.44636 -515.608 0 1233800 -515.60848 -515.60848 -12.523607 -16.88488 -12.543572 -8.1423693 -515.60848 0 1233900 -515.60848 -515.60848 -0.030813314 -0.44422212 0.15763886 0.19414331 -515.60848 0 1234000 -515.60848 -515.60848 0.17360836 0.10946198 0.28236595 0.12899715 -515.60848 0 1234100 -515.60848 -515.60848 0.00048919904 -9.6463386e-05 -0.001556744 0.0031208045 -515.60848 0 1234200 -515.60848 -515.60848 0.00059917702 0.0010180692 1.6941859e-05 0.00076252004 -515.60848 0 1234300 -515.60848 -515.60848 8.6404271e-08 2.1241954e-06 -1.0083367e-06 -8.5664588e-07 -515.60848 0 1234400 -515.60848 -515.60848 -2.1024088e-08 -4.22844e-08 2.1942212e-08 -4.2730077e-08 -515.60848 0 1234419 -515.60848 -515.60848 3.1123977e-09 7.0079862e-09 4.4746812e-09 -2.1454743e-09 -515.60848 0 Loop time of 1.19411 on 1 procs for 715 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.608004436 -515.608478362 -515.608478362 Force two-norm initial, final = 0.446655 9.32144e-12 Force max component initial, final = 0.344203 5.5366e-12 Final line search alpha, max atom move = 1 5.5366e-12 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0549 | 1.0549 | 1.0549 | 0.0 | 88.35 Neigh | 0.022324 | 0.022324 | 0.022324 | 0.0 | 1.87 Comm | 0.028435 | 0.028435 | 0.028435 | 0.0 | 2.38 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.02 Modify | 0.00080085 | 0.00080085 | 0.00080085 | 0.0 | 0.07 Other | | 0.08739 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27952 ave 27952 max 27952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27952 Ave neighs/atom = 240.966 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 : 1234419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234419 -515.50424 -515.50424 52.494035 -488.02472 206.96624 438.54059 -515.50424 0 1234500 -515.50519 -515.50519 -20.387746 -24.417959 -26.964359 -9.7809205 -515.50519 0 1234600 -515.50519 -515.50519 -0.6778744 -3.5583693 3.0396769 -1.5149308 -515.50519 0 1234700 -515.50519 -515.50519 3.4780753 5.2030746 3.7772164 1.4539351 -515.50519 0 1234800 -515.50519 -515.50519 1.4306724 2.8874051 1.1640427 0.24056944 -515.50519 0 1234900 -515.50519 -515.50519 0.018596223 0.048486041 0.016034723 -0.0087320958 -515.50519 0 1235000 -515.50519 -515.50519 -0.0016125369 -0.0006393084 0.0060457969 -0.010244099 -515.50519 0 1235100 -515.50519 -515.50519 -0.0002935945 -0.00048697582 0.00088392552 -0.0012777332 -515.50519 0 1235200 -515.50519 -515.50519 7.6542239e-08 -9.6464098e-08 1.8931159e-07 1.3677923e-07 -515.50519 0 1235300 -515.50519 -515.50519 -1.0974865e-08 -1.528509e-08 -4.3981768e-09 -1.3241329e-08 -515.50519 0 1235313 -515.50519 -515.50519 1.8284269e-08 1.0260314e-08 2.086099e-08 2.3731501e-08 -515.50519 0 Loop time of 1.49556 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 = -515.504239157 -515.50519429 -515.50519429 Force two-norm initial, final = 0.561096 2.70141e-11 Force max component initial, final = 0.385478 1.87428e-11 Final line search alpha, max atom move = 1 1.87428e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3179 | 1.3179 | 1.3179 | 0.0 | 88.12 Neigh | 0.030906 | 0.030906 | 0.030906 | 0.0 | 2.07 Comm | 0.035945 | 0.035945 | 0.035945 | 0.0 | 2.40 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.001153 | 0.001153 | 0.001153 | 0.0 | 0.08 Other | | 0.1094 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27952 ave 27952 max 27952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27952 Ave neighs/atom = 240.966 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 : 1235313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235313 -515.59496 -515.59496 -148.88871 -48.743902 105.87608 -503.79829 -515.59496 0 1235400 -515.59584 -515.59584 0.51743403 -10.213078 30.376942 -18.611562 -515.59584 0 1235500 -515.59586 -515.59586 1.9399147 1.5698861 0.57841454 3.6714435 -515.59586 0 1235600 -515.59586 -515.59586 -0.29538679 -0.41068403 0.79610695 -1.2715833 -515.59586 0 1235700 -515.59586 -515.59586 -0.028911392 -0.01840556 -0.015742037 -0.05258658 -515.59586 0 1235800 -515.59586 -515.59586 -0.0004076057 -0.00018113962 -0.00067637325 -0.00036530424 -515.59586 0 1235839 -515.59586 -515.59586 2.069597e-05 9.2178563e-06 3.5000922e-05 1.7869131e-05 -515.59586 0 Loop time of 0.932054 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 = -515.594956848 -515.595863895 -515.595863895 Force two-norm initial, final = 0.429192 3.3882e-08 Force max component initial, final = 0.397965 2.76431e-08 Final line search alpha, max atom move = 1 2.76431e-08 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77613 | 0.77613 | 0.77613 | 0.0 | 83.27 Neigh | 0.065666 | 0.065666 | 0.065666 | 0.0 | 7.05 Comm | 0.024273 | 0.024273 | 0.024273 | 0.0 | 2.60 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.06 Other | | 0.06528 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27932 ave 27932 max 27932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27932 Ave neighs/atom = 240.793 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 : 1235839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235839 -515.48718 -515.48718 82.163482 -511.32477 269.50249 488.31273 -515.48718 0 1235900 -515.48824 -515.48824 -9.0385489 -6.5153047 -14.927014 -5.6733275 -515.48824 0 1236000 -515.48827 -515.48827 -0.24946809 0.059034594 -0.71255569 -0.094883184 -515.48827 0 1236100 -515.48827 -515.48827 0.15092345 0.21475017 0.13970665 0.09831354 -515.48827 0 1236200 -515.48827 -515.48827 0.0064245687 -0.01825612 0.0068582484 0.030671578 -515.48827 0 1236300 -515.48827 -515.48827 2.0946377e-06 -6.7697914e-06 -4.2979383e-06 1.7351643e-05 -515.48827 0 1236400 -515.48827 -515.48827 -7.2996553e-10 1.0986371e-07 -7.5643054e-08 -3.6410549e-08 -515.48827 0 1236451 -515.48827 -515.48827 1.460114e-08 1.1109325e-08 1.4688695e-08 1.80054e-08 -515.48827 0 Loop time of 1.0687 on 1 procs for 612 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.487176476 -515.488268761 -515.488268761 Force two-norm initial, final = 0.615581 2.18539e-11 Force max component initial, final = 0.403862 1.42198e-11 Final line search alpha, max atom move = 1 1.42198e-11 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92367 | 0.92367 | 0.92367 | 0.0 | 86.43 Neigh | 0.039925 | 0.039925 | 0.039925 | 0.0 | 3.74 Comm | 0.026341 | 0.026341 | 0.026341 | 0.0 | 2.46 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.07 Other | | 0.07788 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27924 ave 27924 max 27924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27924 Ave neighs/atom = 240.724 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 : 1236451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236451 -515.37023 -515.37023 128.69969 -460.15733 264.60124 581.65515 -515.37023 0 1236500 -515.37165 -515.37165 -20.399466 -23.315252 -33.310768 -4.5723778 -515.37165 0 1236600 -515.37167 -515.37167 0.48634977 0.11942229 0.41569787 0.92392914 -515.37167 0 1236700 -515.37167 -515.37167 -0.027572782 -0.033625403 -0.037380101 -0.011712843 -515.37167 0 1236800 -515.37167 -515.37167 -0.027570627 -0.010233256 -0.05871312 -0.013765506 -515.37167 0 1236818 -515.37167 -515.37167 0.0015599991 -0.138437 0.089150154 0.053966844 -515.37167 0 Loop time of 0.614346 on 1 procs for 367 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.37022773 -515.371673319 -515.371673319 Force two-norm initial, final = 0.643925 0.000140653 Force max component initial, final = 0.459452 0.00010939 Final line search alpha, max atom move = 1 0.00010939 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53519 | 0.53519 | 0.53519 | 0.0 | 87.12 Neigh | 0.019792 | 0.019792 | 0.019792 | 0.0 | 3.22 Comm | 0.015017 | 0.015017 | 0.015017 | 0.0 | 2.44 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.07 Other | | 0.04383 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27916 ave 27916 max 27916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27916 Ave neighs/atom = 240.655 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 : 1236818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236818 -515.25505 -515.25505 173.11796 -364.26776 243.93113 639.6905 -515.25505 0 1236900 -515.25668 -515.25668 32.747018 30.7099 45.746955 21.784198 -515.25668 0 1237000 -515.25669 -515.25669 1.444555 1.267646 2.0362857 1.0297334 -515.25669 0 1237100 -515.25669 -515.25669 2.5138829 3.1737444 1.4103603 2.9575439 -515.25669 0 1237200 -515.2567 -515.2567 0.012398885 -2.2725995 3.7711709 -1.4613748 -515.2567 0 1237300 -515.2567 -515.2567 -0.089578484 0.31738648 -0.55275924 -0.033362684 -515.2567 0 1237326 -515.2567 -515.2567 -0.020623051 0.015325255 -0.014196324 -0.062998084 -515.2567 0 Loop time of 0.901303 on 1 procs for 508 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.25505 -515.256695189 -515.256695189 Force two-norm initial, final = 0.636472 8.41633e-05 Force max component initial, final = 0.505362 4.97651e-05 Final line search alpha, max atom move = 1 4.97651e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7766 | 0.7766 | 0.7766 | 0.0 | 86.16 Neigh | 0.036399 | 0.036399 | 0.036399 | 0.0 | 4.04 Comm | 0.02238 | 0.02238 | 0.02238 | 0.0 | 2.48 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.07 Other | | 0.06521 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27929 ave 27929 max 27929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27929 Ave neighs/atom = 240.767 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 : 1237326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237326 -515.15104 -515.15104 205.16135 -245.0824 209.81477 650.75169 -515.15104 0 1237400 -515.15263 -515.15263 9.0853535 6.9524883 14.825124 5.4784482 -515.15263 0 1237500 -515.15265 -515.15265 -0.01703062 0.37067102 0.17546703 -0.59722991 -515.15265 0 1237600 -515.15265 -515.15265 -0.021015257 -0.11835591 0.34992288 -0.29461273 -515.15265 0 1237700 -515.15265 -515.15265 -0.14952523 0.18378255 -0.56734454 -0.065013693 -515.15265 0 1237800 -515.15265 -515.15265 -0.058643094 -0.01961776 -0.079385363 -0.07692616 -515.15265 0 1237900 -515.15265 -515.15265 -0.005737969 -0.0059991015 -0.0051145935 -0.0061002119 -515.15265 0 1237989 -515.15265 -515.15265 0.0001714819 -0.00035475531 -0.0016745239 0.0025437249 -515.15265 0 Loop time of 1.17974 on 1 procs for 663 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.151035851 -515.152650705 -515.152650705 Force two-norm initial, final = 0.597082 2.88206e-06 Force max component initial, final = 0.514191 2.00981e-06 Final line search alpha, max atom move = 1 2.00981e-06 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0259 | 1.0259 | 1.0259 | 0.0 | 86.96 Neigh | 0.037595 | 0.037595 | 0.037595 | 0.0 | 3.19 Comm | 0.028793 | 0.028793 | 0.028793 | 0.0 | 2.44 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 0.07 Other | | 0.08641 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27941 ave 27941 max 27941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27941 Ave neighs/atom = 240.871 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 : 1237989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237989 -515.06541 -515.06541 212.72498 -136.49244 165.9911 608.67628 -515.06541 0 1238000 -515.06637 -515.06637 15.403688 -1.2223438 7.7314808 39.701928 -515.06637 0 1238100 -515.06673 -515.06673 6.6814482 4.8261833 -1.4357446 16.653906 -515.06673 0 1238200 -515.06675 -515.06675 -0.036648847 -0.24406851 0.47931561 -0.34519364 -515.06675 0 1238300 -515.06675 -515.06675 0.19580438 0.24250176 0.14183167 0.2030797 -515.06675 0 1238400 -515.06675 -515.06675 -0.0031091288 -0.0033509236 -0.0030872736 -0.0028891891 -515.06675 0 1238500 -515.06675 -515.06675 4.7951563e-07 -7.6042821e-07 6.5151164e-07 1.5474635e-06 -515.06675 0 1238600 -515.06675 -515.06675 -2.6416644e-07 -2.8682186e-07 -3.0045283e-07 -2.0522464e-07 -515.06675 0 1238651 -515.06675 -515.06675 -2.1379949e-08 -2.0742862e-08 -1.9708581e-08 -2.3688403e-08 -515.06675 0 Loop time of 1.15123 on 1 procs for 662 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.065414006 -515.066749145 -515.066749145 Force two-norm initial, final = 0.529881 3.06033e-11 Force max component initial, final = 0.481045 1.87206e-11 Final line search alpha, max atom move = 1 1.87206e-11 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98951 | 0.98951 | 0.98951 | 0.0 | 85.95 Neigh | 0.050417 | 0.050417 | 0.050417 | 0.0 | 4.38 Comm | 0.0285 | 0.0285 | 0.0285 | 0.0 | 2.48 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.02 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.07 Other | | 0.08186 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 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 : 1238651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238651 -515.00306 -515.00306 190.07455 -62.204954 116.35685 516.07176 -515.00306 0 1238700 -515.00389 -515.00389 -36.718033 -34.522874 -56.634267 -18.99696 -515.00389 0 1238800 -515.00394 -515.00394 0.91157643 -1.3552197 -0.71070123 4.8006502 -515.00394 0 1238900 -515.00394 -515.00394 1.991201 -0.0024356971 1.9337415 4.0422973 -515.00394 0 1239000 -515.00394 -515.00394 0.060981545 -0.035236411 0.11752566 0.10065539 -515.00394 0 1239100 -515.00394 -515.00394 0.00047424039 -0.0031534484 -0.0065670798 0.011143249 -515.00394 0 1239117 -515.00394 -515.00394 -3.3635689e-05 0.00056023061 0.00041211012 -0.0010732478 -515.00394 0 Loop time of 0.843165 on 1 procs for 466 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.003062698 -515.003942176 -515.003942176 Force two-norm initial, final = 0.435106 1.19323e-06 Force max component initial, final = 0.407946 8.48368e-07 Final line search alpha, max atom move = 1 8.48368e-07 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72121 | 0.72121 | 0.72121 | 0.0 | 85.54 Neigh | 0.039603 | 0.039603 | 0.039603 | 0.0 | 4.70 Comm | 0.021136 | 0.021136 | 0.021136 | 0.0 | 2.51 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.07 Other | | 0.06055 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27931 ave 27931 max 27931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27931 Ave neighs/atom = 240.784 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1239117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239117 -514.96662 -514.96662 144.63444 -16.23063 65.296842 384.83712 -514.96662 0 1239200 -514.96703 -514.96703 -2.0614116 4.4495938 -4.7225543 -5.9112744 -514.96703 0 1239300 -514.96704 -514.96704 0.75957729 0.37048529 0.71834297 1.1899036 -514.96704 0 1239400 -514.96704 -514.96704 0.18502859 0.17167515 1.2710318 -0.88762117 -514.96704 0 1239500 -514.96704 -514.96704 0.046172884 -0.46329542 0.30320469 0.29860938 -514.96704 0 1239600 -514.96704 -514.96704 -0.0011119226 0.0058414784 -0.0088816987 -0.00029554753 -514.96704 0 1239700 -514.96704 -514.96704 1.8048868e-07 1.8562878e-06 -4.7876875e-06 3.4728658e-06 -514.96704 0 1239800 -514.96704 -514.96704 7.2514605e-07 7.8578132e-07 6.5389618e-07 7.3576065e-07 -514.96704 0 1239900 -514.96704 -514.96704 1.0764323e-08 -1.3408755e-08 -2.3567752e-08 6.9269475e-08 -514.96704 0 1240000 -514.96704 -514.96704 1.2210635e-07 9.4124217e-08 6.4793583e-08 2.0740124e-07 -514.96704 0 1240009 -514.96704 -514.96704 -1.364889e-08 -1.2552648e-08 -1.6623145e-08 -1.1770876e-08 -514.96704 0 Loop time of 1.53665 on 1 procs for 892 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.966624205 -514.967036521 -514.967036521 Force two-norm initial, final = 0.31627 2.29988e-11 Force max component initial, final = 0.304266 1.3145e-11 Final line search alpha, max atom move = 1 1.3145e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3415 | 1.3415 | 1.3415 | 0.0 | 87.30 Neigh | 0.045253 | 0.045253 | 0.045253 | 0.0 | 2.94 Comm | 0.037301 | 0.037301 | 0.037301 | 0.0 | 2.43 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.0010157 | 0.0010157 | 0.0010157 | 0.0 | 0.07 Other | | 0.1114 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27925 ave 27925 max 27925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27925 Ave neighs/atom = 240.733 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 : 1240009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240009 -514.95695 -514.95695 83.037515 8.1336628 14.967601 226.01128 -514.95695 0 1240100 -514.95705 -514.95705 1.6789168 0.31767954 -0.23049744 4.9495682 -514.95705 0 1240200 -514.95705 -514.95705 -0.19956104 -0.21553752 -0.1855229 -0.19762271 -514.95705 0 1240300 -514.95705 -514.95705 0.00061939234 5.6293432e-05 0.0010820514 0.00071983222 -514.95705 0 1240400 -514.95705 -514.95705 1.364283e-06 1.1622256e-06 1.3789943e-06 1.5516293e-06 -514.95705 0 1240466 -514.95705 -514.95705 -3.4740563e-08 -3.6221597e-08 -2.9597869e-08 -3.8402222e-08 -514.95705 0 Loop time of 0.768209 on 1 procs for 457 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.956954594 -514.957053046 -514.957053046 Force two-norm initial, final = 0.181148 5.97715e-11 Force max component initial, final = 0.178718 3.03661e-11 Final line search alpha, max atom move = 1 3.03661e-11 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67676 | 0.67676 | 0.67676 | 0.0 | 88.10 Neigh | 0.017344 | 0.017344 | 0.017344 | 0.0 | 2.26 Comm | 0.01834 | 0.01834 | 0.01834 | 0.0 | 2.39 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.07 Other | | 0.05517 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27925 ave 27925 max 27925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27925 Ave neighs/atom = 240.733 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 : 1240466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240466 -514.97384 -514.97384 13.030019 22.400093 -33.979959 50.669922 -514.97384 0 1240500 -514.97389 -514.97389 3.9327698 -0.72691105 11.358459 1.166761 -514.97389 0 1240600 -514.97389 -514.97389 -0.2075262 -0.16429881 -0.29431672 -0.16396306 -514.97389 0 1240700 -514.97389 -514.97389 -0.026439397 -0.027331869 -0.015185389 -0.036800931 -514.97389 0 1240800 -514.97389 -514.97389 -0.0093217041 -0.0095191341 -0.021852585 0.0034066072 -514.97389 0 1240843 -514.97389 -514.97389 0.0095083201 0.0095471585 0.0051239742 0.013853828 -514.97389 0 Loop time of 0.597039 on 1 procs for 377 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.973844447 -514.973891459 -514.973891459 Force two-norm initial, final = 0.0635263 1.77856e-05 Force max component initial, final = 0.0400702 1.09555e-05 Final line search alpha, max atom move = 1 1.09555e-05 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53539 | 0.53539 | 0.53539 | 0.0 | 89.67 Neigh | 0.004554 | 0.004554 | 0.004554 | 0.0 | 0.76 Comm | 0.013785 | 0.013785 | 0.013785 | 0.0 | 2.31 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.06 Other | | 0.04286 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27929 ave 27929 max 27929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27929 Ave neighs/atom = 240.767 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 : 1240843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240843 -515.01632 -515.01632 -55.336224 41.862032 -81.562127 -126.30858 -515.01632 0 1240900 -515.01659 -515.01659 -8.9010843 -26.583606 24.933351 -25.052998 -515.01659 0 1241000 -515.01659 -515.01659 0.40280232 0.24217497 1.6046531 -0.63842115 -515.01659 0 1241100 -515.01659 -515.01659 0.10664346 0.13494408 0.12788734 0.057098964 -515.01659 0 1241200 -515.01659 -515.01659 0.00056511704 -0.0090173669 0.013840768 -0.0031280499 -515.01659 0 1241300 -515.01659 -515.01659 0.00017551566 5.7510941e-05 -0.00018592496 0.000654961 -515.01659 0 1241400 -515.01659 -515.01659 8.123047e-06 1.018087e-05 7.1280552e-06 7.060216e-06 -515.01659 0 1241418 -515.01659 -515.01659 4.5784404e-06 5.1075614e-06 4.37206e-06 4.2556997e-06 -515.01659 0 Loop time of 0.964456 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 = -515.016319386 -515.01659387 -515.01659387 Force two-norm initial, final = 0.147201 7.14509e-09 Force max component initial, final = 0.0998856 4.03877e-09 Final line search alpha, max atom move = 1 4.03877e-09 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8504 | 0.8504 | 0.8504 | 0.0 | 88.17 Neigh | 0.021637 | 0.021637 | 0.021637 | 0.0 | 2.24 Comm | 0.022871 | 0.022871 | 0.022871 | 0.0 | 2.37 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.07 Other | | 0.06877 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27947 ave 27947 max 27947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27947 Ave neighs/atom = 240.922 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 : 1241418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241418 -515.08231 -515.08231 -110.79812 81.148527 -127.47599 -286.06691 -515.08231 0 1241500 -515.08299 -515.08299 -5.0165156 -19.077297 -4.0686914 8.0964412 -515.08299 0 1241600 -515.08299 -515.08299 0.11344609 0.056502244 0.95643904 -0.67260301 -515.08299 0 1241700 -515.08299 -515.08299 -0.46457293 -0.35175963 -0.65513116 -0.386828 -515.08299 0 1241800 -515.08299 -515.08299 0.032176654 -0.0043458165 0.10916404 -0.0082882643 -515.08299 0 1241900 -515.08299 -515.08299 -3.0811534e-05 0.00086026185 -0.000112151 -0.00084054545 -515.08299 0 1242000 -515.08299 -515.08299 3.5628163e-07 -1.0089734e-05 4.2614569e-06 6.8971216e-06 -515.08299 0 1242100 -515.08299 -515.08299 1.0050199e-08 -1.9598656e-08 1.6981462e-08 3.276779e-08 -515.08299 0 1242152 -515.08299 -515.08299 3.8935504e-09 -2.5112723e-09 8.0736447e-09 6.1182788e-09 -515.08299 0 Loop time of 1.25839 on 1 procs for 734 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.082308045 -515.082993559 -515.082993559 Force two-norm initial, final = 0.281994 1.21485e-11 Force max component initial, final = 0.226206 6.38347e-12 Final line search alpha, max atom move = 1 6.38347e-12 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1181 | 1.1181 | 1.1181 | 0.0 | 88.85 Neigh | 0.016536 | 0.016536 | 0.016536 | 0.0 | 1.31 Comm | 0.030311 | 0.030311 | 0.030311 | 0.0 | 2.41 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00089908 | 0.00089908 | 0.00089908 | 0.0 | 0.07 Other | | 0.09233 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27956 ave 27956 max 27956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27956 Ave neighs/atom = 241 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 : 1242152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242152 -515.16827 -515.16827 -140.72203 157.20588 -169.32797 -410.04398 -515.16827 0 1242200 -515.16932 -515.16932 -70.740688 -100.02448 -114.32293 2.1253437 -515.16932 0 1242300 -515.16937 -515.16937 0.70746426 -1.3860749 1.7251637 1.7833041 -515.16937 0 1242400 -515.16937 -515.16937 -0.57843657 0.11339709 -0.21657174 -1.6321351 -515.16937 0 1242500 -515.16937 -515.16937 -0.056183872 -0.019298098 -0.060572194 -0.088681325 -515.16937 0 1242588 -515.16937 -515.16937 -1.5259289e-05 0.0010914192 0.00034597109 -0.0014831682 -515.16937 0 Loop time of 0.79026 on 1 procs for 436 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.168266115 -515.169370382 -515.169370382 Force two-norm initial, final = 0.399965 1.50095e-06 Force max component initial, final = 0.324196 1.17267e-06 Final line search alpha, max atom move = 1 1.17267e-06 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67614 | 0.67614 | 0.67614 | 0.0 | 85.56 Neigh | 0.037802 | 0.037802 | 0.037802 | 0.0 | 4.78 Comm | 0.019688 | 0.019688 | 0.019688 | 0.0 | 2.49 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.06 Other | | 0.05605 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27974 ave 27974 max 27974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27974 Ave neighs/atom = 241.155 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 : 1242588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242588 -515.26878 -515.26878 -148.17389 254.05151 -205.40646 -493.1667 -515.26878 0 1242600 -515.26985 -515.26985 -11.077017 10.191961 25.777948 -69.20096 -515.26985 0 1242700 -515.27015 -515.27015 -12.551314 -31.903968 -1.4414905 -4.3084827 -515.27015 0 1242800 -515.27017 -515.27017 -0.81830248 -0.045656566 -0.15861645 -2.2506344 -515.27017 0 1242900 -515.27017 -515.27017 -1.9213329 -1.5975952 -1.9275653 -2.2388383 -515.27017 0 1243000 -515.27017 -515.27017 0.012581288 0.29670966 -0.46659885 0.20763306 -515.27017 0 1243100 -515.27017 -515.27017 0.00013763743 -2.535349e-05 6.2580816e-05 0.00037568496 -515.27017 0 1243133 -515.27017 -515.27017 3.878721e-05 0.00017084636 -0.00033671639 0.00028223166 -515.27017 0 Loop time of 1.00243 on 1 procs for 545 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.268780351 -515.270168347 -515.270168347 Force two-norm initial, final = 0.494952 3.77154e-07 Force max component initial, final = 0.38985 2.66147e-07 Final line search alpha, max atom move = 1 2.66147e-07 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83106 | 0.83106 | 0.83106 | 0.0 | 82.90 Neigh | 0.076504 | 0.076504 | 0.076504 | 0.0 | 7.63 Comm | 0.025801 | 0.025801 | 0.025801 | 0.0 | 2.57 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.06 Other | | 0.06827 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27974 ave 27974 max 27974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27974 Ave neighs/atom = 241.155 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 : 1243133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243133 -515.37636 -515.37636 -140.19516 346.51303 -233.46784 -533.63066 -515.37636 0 1243200 -515.37779 -515.37779 -9.0607436 -13.962076 -3.8113307 -9.4088245 -515.37779 0 1243300 -515.37782 -515.37782 0.369973 2.8491434 0.024383948 -1.7636084 -515.37782 0 1243400 -515.37782 -515.37782 1.1203605 -0.49194443 3.4594161 0.39360975 -515.37782 0 1243500 -515.37782 -515.37782 -0.25180744 -0.24374384 0.51372629 -1.0254048 -515.37782 0 1243600 -515.37782 -515.37782 -0.00092851026 0.00027863421 -0.0014672349 -0.0015969301 -515.37782 0 1243700 -515.37782 -515.37782 -0.00094921218 -0.00096192069 -0.0007457407 -0.0011399751 -515.37782 0 1243800 -515.37782 -515.37782 -1.1822876e-05 -1.2040237e-05 -1.329306e-05 -1.013533e-05 -515.37782 0 1243900 -515.37782 -515.37782 -4.8190741e-09 -4.0281153e-08 4.3041313e-08 -1.7217383e-08 -515.37782 0 1243922 -515.37782 -515.37782 -1.046337e-08 -1.0368495e-08 -1.3528449e-08 -7.4931655e-09 -515.37782 0 Loop time of 1.35609 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 = -515.376359489 -515.377818313 -515.377818313 Force two-norm initial, final = 0.560323 2.07041e-11 Force max component initial, final = 0.421763 1.06917e-11 Final line search alpha, max atom move = 1 1.06917e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1841 | 1.1841 | 1.1841 | 0.0 | 87.32 Neigh | 0.042669 | 0.042669 | 0.042669 | 0.0 | 3.15 Comm | 0.032612 | 0.032612 | 0.032612 | 0.0 | 2.40 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.00089836 | 0.00089836 | 0.00089836 | 0.0 | 0.07 Other | | 0.09559 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27974 ave 27974 max 27974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27974 Ave neighs/atom = 241.155 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 : 1243922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243922 -515.48173 -515.48173 -118.49913 419.36787 -249.90883 -524.95641 -515.48173 0 1244000 -515.48301 -515.48301 -23.763305 -56.292187 -41.426186 26.428458 -515.48301 0 1244100 -515.48302 -515.48302 -5.411438 -3.5665336 -2.9695479 -9.6982324 -515.48302 0 1244200 -515.48302 -515.48302 0.033748192 2.5189976 -0.17031611 -2.2474369 -515.48302 0 1244300 -515.48302 -515.48302 0.82417077 0.18678486 1.3067883 0.97893911 -515.48302 0 1244400 -515.48302 -515.48302 4.27799e-06 0.017590231 -0.014626661 -0.0029507361 -515.48302 0 1244459 -515.48302 -515.48302 -5.7893127e-05 -4.7514497e-05 -8.2573198e-05 -4.3591686e-05 -515.48302 0 Loop time of 0.950967 on 1 procs for 537 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.481732678 -515.483023848 -515.483023848 Force two-norm initial, final = 0.586679 1.15231e-07 Force max component initial, final = 0.41484 6.52511e-08 Final line search alpha, max atom move = 1 6.52511e-08 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81488 | 0.81488 | 0.81488 | 0.0 | 85.69 Neigh | 0.045404 | 0.045404 | 0.045404 | 0.0 | 4.77 Comm | 0.023415 | 0.023415 | 0.023415 | 0.0 | 2.46 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.07 Other | | 0.06653 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27990 ave 27990 max 27990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27990 Ave neighs/atom = 241.293 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 : 1244459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244459 -515.57453 -515.57453 -86.368997 457.60899 -251.68343 -465.03255 -515.57453 0 1244500 -515.5754 -515.5754 -0.27557321 10.10783 -10.668783 -0.26576605 -515.5754 0 1244600 -515.57546 -515.57546 6.8859078 -19.233602 21.327391 18.563934 -515.57546 0 1244700 -515.57546 -515.57546 2.2140139 3.2494275 1.2434835 2.1491306 -515.57546 0 1244800 -515.57546 -515.57546 -0.03348732 0.034540573 -0.15739413 0.022391593 -515.57546 0 1244900 -515.57546 -515.57546 0.0041279349 0.0046334889 0.0032988431 0.0044514728 -515.57546 0 1245000 -515.57546 -515.57546 2.4633915e-05 5.9737824e-07 1.4414133e-05 5.8890233e-05 -515.57546 0 1245100 -515.57546 -515.57546 -1.1745946e-07 -8.7028145e-08 -1.4123755e-07 -1.2411269e-07 -515.57546 0 1245200 -515.57546 -515.57546 -6.4303693e-09 1.4216882e-10 -4.817105e-09 -1.4616172e-08 -515.57546 0 1245208 -515.57546 -515.57546 -1.8033938e-08 -3.4538007e-08 -5.7495838e-08 3.793203e-08 -515.57546 0 Loop time of 1.33527 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 = -515.574526529 -515.575463905 -515.575463905 Force two-norm initial, final = 0.566949 6.68874e-11 Force max component initial, final = 0.367435 4.54304e-11 Final line search alpha, max atom move = 1 4.54304e-11 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1472 | 1.1472 | 1.1472 | 0.0 | 85.92 Neigh | 0.060057 | 0.060057 | 0.060057 | 0.0 | 4.50 Comm | 0.033032 | 0.033032 | 0.033032 | 0.0 | 2.47 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.00088453 | 0.00088453 | 0.00088453 | 0.0 | 0.07 Other | | 0.09388 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27973 ave 27973 max 27973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27973 Ave neighs/atom = 241.147 Neighbor list builds = 86 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1245208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245208 -515.6443 -515.6443 -48.483719 449.63989 -237.3781 -357.71295 -515.6443 0 1245300 -515.64482 -515.64482 1.1864984 -0.9422182 0.9140026 3.5877109 -515.64482 0 1245400 -515.64482 -515.64482 1.1018191 0.83822359 1.2259752 1.2412584 -515.64482 0 1245500 -515.64482 -515.64482 0.98400284 0.47259871 1.4440777 1.0353321 -515.64482 0 1245600 -515.64482 -515.64482 -0.0043349437 0.025158751 0.023109246 -0.061272828 -515.64482 0 1245679 -515.64482 -515.64482 -0.00058940181 -0.0050462073 -0.0018829168 0.0051609187 -515.64482 0 Loop time of 0.810405 on 1 procs for 471 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.644304427 -515.644818881 -515.644818881 Force two-norm initial, final = 0.499249 9.33824e-06 Force max component initial, final = 0.355236 4.07775e-06 Final line search alpha, max atom move = 1 4.07775e-06 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71542 | 0.71542 | 0.71542 | 0.0 | 88.28 Neigh | 0.01703 | 0.01703 | 0.01703 | 0.0 | 2.10 Comm | 0.019247 | 0.019247 | 0.019247 | 0.0 | 2.37 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00054455 | 0.00054455 | 0.00054455 | 0.0 | 0.07 Other | | 0.05806 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27977 ave 27977 max 27977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27977 Ave neighs/atom = 241.181 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 : 1245679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245679 -515.68179 -515.68179 -9.5848306 390.94097 -208.12356 -211.5719 -515.68179 0 1245700 -515.68193 -515.68193 -40.029365 -29.706851 -101.46039 11.07915 -515.68193 0 1245800 -515.68196 -515.68196 0.0064838993 0.41581866 3.5734842 -3.9698512 -515.68196 0 1245900 -515.68196 -515.68196 -0.039652933 -0.061612319 -0.045179456 -0.012167025 -515.68196 0 1245941 -515.68196 -515.68196 -0.02144705 -0.039266277 -0.17663721 0.15156234 -515.68196 0 Loop time of 0.468191 on 1 procs for 262 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.681790057 -515.681959141 -515.681959141 Force two-norm initial, final = 0.390179 0.000197911 Force max component initial, final = 0.308842 0.000139556 Final line search alpha, max atom move = 1 0.000139556 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4079 | 0.4079 | 0.4079 | 0.0 | 87.12 Neigh | 0.014942 | 0.014942 | 0.014942 | 0.0 | 3.19 Comm | 0.011383 | 0.011383 | 0.011383 | 0.0 | 2.43 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.07 Other | | 0.03357 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27957 ave 27957 max 27957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27957 Ave neighs/atom = 241.009 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 : 1245941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245941 -515.68008 -515.68008 25.303559 283.47446 -169.01784 -38.545937 -515.68008 0 1246000 -515.68011 -515.68011 0.083660085 -0.84446294 0.50569689 0.58974631 -515.68011 0 1246100 -515.68011 -515.68011 0.015671203 0.098934298 0.0047420657 -0.056662753 -515.68011 0 1246200 -515.68011 -515.68011 0.060198075 0.081442141 0.49462483 -0.39547275 -515.68011 0 1246300 -515.68011 -515.68011 0.11575231 0.010866233 0.21093416 0.12545654 -515.68011 0 1246400 -515.68011 -515.68011 -8.6032052e-06 -3.9044743e-05 1.1912456e-05 1.3226712e-06 -515.68011 0 1246500 -515.68011 -515.68011 9.007507e-09 -3.0949113e-08 9.1295287e-08 -3.3323652e-08 -515.68011 0 1246531 -515.68011 -515.68011 6.0082686e-09 8.2376683e-09 2.4405264e-09 7.3466111e-09 -515.68011 0 Loop time of 1.00822 on 1 procs for 590 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.680075834 -515.680113504 -515.680113504 Force two-norm initial, final = 0.263416 1.49504e-11 Force max component initial, final = 0.223938 6.50682e-12 Final line search alpha, max atom move = 1 6.50682e-12 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90529 | 0.90529 | 0.90529 | 0.0 | 89.79 Neigh | 0.0047023 | 0.0047023 | 0.0047023 | 0.0 | 0.47 Comm | 0.023236 | 0.023236 | 0.023236 | 0.0 | 2.30 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.01 Modify | 0.00067353 | 0.00067353 | 0.00067353 | 0.0 | 0.07 Other | | 0.07418 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27942 ave 27942 max 27942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27942 Ave neighs/atom = 240.879 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 : 1246531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246531 -515.63564 -515.63564 53.958852 138.99786 -125.63925 148.51794 -515.63564 0 1246600 -515.63585 -515.63585 -0.23286183 -0.23523544 -0.48071509 0.017365038 -515.63585 0 1246700 -515.63585 -515.63585 -0.25296091 -0.2476099 0.10337052 -0.61464334 -515.63585 0 1246800 -515.63585 -515.63585 -0.024355405 0.03461046 -0.068391371 -0.039285304 -515.63585 0 1246900 -515.63585 -515.63585 0.00079070917 -0.016225038 -0.017900565 0.036497731 -515.63585 0 1247000 -515.63585 -515.63585 3.1848684e-05 -0.0002135324 -9.3786717e-05 0.00040286517 -515.63585 0 1247064 -515.63585 -515.63585 4.0528063e-06 2.7902373e-06 5.4109386e-06 3.957243e-06 -515.63585 0 Loop time of 0.90544 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 = -515.63563869 -515.635849982 -515.635849982 Force two-norm initial, final = 0.202745 8.6303e-09 Force max component initial, final = 0.117327 4.27502e-09 Final line search alpha, max atom move = 1 4.27502e-09 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80098 | 0.80098 | 0.80098 | 0.0 | 88.46 Neigh | 0.017485 | 0.017485 | 0.017485 | 0.0 | 1.93 Comm | 0.021369 | 0.021369 | 0.021369 | 0.0 | 2.36 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.07 Other | | 0.06489 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27932 ave 27932 max 27932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27932 Ave neighs/atom = 240.793 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 : 1247064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247064 -515.54888 -515.54888 81.054967 -18.185639 -80.083857 341.4344 -515.54888 0 1247100 -515.54958 -515.54958 -11.865621 59.78807 -16.74803 -78.636905 -515.54958 0 1247200 -515.54961 -515.54961 1.0866545 -0.92882144 2.6173581 1.5714269 -515.54961 0 1247300 -515.54961 -515.54961 0.57395047 1.1975499 0.22314138 0.30116007 -515.54961 0 1247400 -515.54961 -515.54961 0.44860115 0.045664459 0.51468415 0.78545482 -515.54961 0 1247500 -515.54961 -515.54961 0.17527677 -0.11775666 0.49125421 0.15233275 -515.54961 0 1247600 -515.54961 -515.54961 0.0011026286 0.0012726362 0.00071530216 0.0013199475 -515.54961 0 1247700 -515.54961 -515.54961 1.7267782e-05 -3.1058867e-05 -1.3750387e-05 9.6612602e-05 -515.54961 0 1247800 -515.54961 -515.54961 2.7325223e-07 -5.6334923e-06 7.6332326e-06 -1.1799835e-06 -515.54961 0 1247851 -515.54961 -515.54961 2.0649902e-09 1.0206475e-07 8.2054773e-08 -1.7792455e-07 -515.54961 0 Loop time of 1.38457 on 1 procs for 787 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.548880181 -515.549606557 -515.549606557 Force two-norm initial, final = 0.306418 1.75523e-10 Force max component initial, final = 0.269742 1.40556e-10 Final line search alpha, max atom move = 1 1.40556e-10 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2215 | 1.2215 | 1.2215 | 0.0 | 88.22 Neigh | 0.027371 | 0.027371 | 0.027371 | 0.0 | 1.98 Comm | 0.033198 | 0.033198 | 0.033198 | 0.0 | 2.40 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.0009625 | 0.0009625 | 0.0009625 | 0.0 | 0.07 Other | | 0.1014 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27936 ave 27936 max 27936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27936 Ave neighs/atom = 240.828 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 : 1247851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247851 -515.42418 -515.42418 111.26032 -162.02218 -34.376897 530.18004 -515.42418 0 1247900 -515.42565 -515.42565 -10.348391 50.925663 -42.435866 -39.53497 -515.42565 0 1248000 -515.42574 -515.42574 -0.18128809 -0.24862122 1.4156477 -1.7108908 -515.42574 0 1248100 -515.42574 -515.42574 0.17997887 0.87143389 0.44470631 -0.77620358 -515.42574 0 1248200 -515.42574 -515.42574 0.24353858 0.18063162 0.254265 0.2957191 -515.42574 0 1248300 -515.42574 -515.42574 -0.001855408 0.0020831767 -0.0019941742 -0.0056552264 -515.42574 0 1248387 -515.42574 -515.42574 0.00011448728 0.00030420136 0.0001159464 -7.6685926e-05 -515.42574 0 Loop time of 0.935318 on 1 procs for 536 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.424181795 -515.425741143 -515.425741143 Force two-norm initial, final = 0.475659 2.72129e-07 Force max component initial, final = 0.41889 2.40408e-07 Final line search alpha, max atom move = 1 2.40408e-07 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79498 | 0.79498 | 0.79498 | 0.0 | 85.00 Neigh | 0.051845 | 0.051845 | 0.051845 | 0.0 | 5.54 Comm | 0.023436 | 0.023436 | 0.023436 | 0.0 | 2.51 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.06 Other | | 0.06438 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27920 ave 27920 max 27920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27920 Ave neighs/atom = 240.69 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 : 1248387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248387 -515.26947 -515.26947 146.15087 -270.79395 8.0406865 701.20588 -515.26947 0 1248400 -515.27162 -515.27162 -12.064453 17.087607 3.558511 -56.839477 -515.27162 0 1248500 -515.27208 -515.27208 -2.6915673 -4.1884006 -1.4257728 -2.4605285 -515.27208 0 1248600 -515.27209 -515.27209 0.35805922 1.7654444 -1.1150185 0.42375167 -515.27209 0 1248700 -515.27209 -515.27209 0.0042575682 0.024936528 -0.030956169 0.018792346 -515.27209 0 1248800 -515.27209 -515.27209 -5.619792e-05 0.00010047278 0.00031280432 -0.00058187085 -515.27209 0 1248900 -515.27209 -515.27209 2.6816806e-08 1.3048811e-08 1.5769481e-08 5.1632126e-08 -515.27209 0 1248957 -515.27209 -515.27209 -1.344578e-08 -1.8602912e-08 -1.016168e-08 -1.1572747e-08 -515.27209 0 Loop time of 0.988842 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 = -515.269471946 -515.272085835 -515.272085835 Force two-norm initial, final = 0.636953 2.34969e-11 Force max component initial, final = 0.554088 1.47053e-11 Final line search alpha, max atom move = 1 1.47053e-11 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86493 | 0.86493 | 0.86493 | 0.0 | 87.47 Neigh | 0.027615 | 0.027615 | 0.027615 | 0.0 | 2.79 Comm | 0.023745 | 0.023745 | 0.023745 | 0.0 | 2.40 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.07 Other | | 0.07175 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27936 ave 27936 max 27936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27936 Ave neighs/atom = 240.828 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 : 1248957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248957 -515.09535 -515.09535 187.83154 -326.90639 44.712852 845.68815 -515.09535 0 1249000 -515.09896 -515.09896 -129.60827 -22.852036 -195.54187 -170.43092 -515.09896 0 1249100 -515.0991 -515.0991 -13.891624 3.9205959 -24.392344 -21.203123 -515.0991 0 1249200 -515.0991 -515.0991 0.58542366 -2.2039362 2.9914777 0.96872947 -515.0991 0 1249300 -515.0991 -515.0991 0.14145125 0.4041219 -0.21051106 0.2307429 -515.0991 0 1249376 -515.0991 -515.0991 0.024283236 0.034004572 0.013017599 0.025827536 -515.0991 0 Loop time of 0.767718 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 = -515.095347903 -515.099101413 -515.099101413 Force two-norm initial, final = 0.765314 3.5851e-05 Force max component initial, final = 0.668383 2.68877e-05 Final line search alpha, max atom move = 1 2.68877e-05 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63796 | 0.63796 | 0.63796 | 0.0 | 83.10 Neigh | 0.056693 | 0.056693 | 0.056693 | 0.0 | 7.38 Comm | 0.019844 | 0.019844 | 0.019844 | 0.0 | 2.58 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.06 Other | | 0.05264 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27932 ave 27932 max 27932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27932 Ave neighs/atom = 240.793 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 : 1249376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249376 -514.91405 -514.91405 240.93518 -316.43547 75.720261 963.52075 -514.91405 0 1249400 -514.91838 -514.91838 -184.2084 59.991892 -305.26874 -307.34834 -514.91838 0 1249500 -514.9189 -514.9189 4.6228154 6.7914241 -0.56268316 7.6397053 -514.9189 0 1249600 -514.9189 -514.9189 3.9576793 2.7271889 3.2715417 5.8743073 -514.9189 0 1249700 -514.9189 -514.9189 1.4937338 1.8072469 0.86269144 1.8112632 -514.9189 0 1249800 -514.9189 -514.9189 0.57953498 1.4243393 -0.042079766 0.35634536 -514.9189 0 1249900 -514.9189 -514.9189 -0.12972265 -0.40405674 0.81541651 -0.80052771 -514.9189 0 1250000 -514.9189 -514.9189 -0.11521149 -1.2384004 0.15546226 0.7373037 -514.9189 0 1250100 -514.9189 -514.9189 -0.41232007 0.0409438 0.42352681 -1.7014308 -514.9189 0 1250200 -514.9189 -514.9189 -0.0090575367 -0.0062214573 0.020453737 -0.04140489 -514.9189 0 1250268 -514.9189 -514.9189 -0.00074321272 -0.0028992303 -0.0018030803 0.0024726724 -514.9189 0 Loop time of 1.54965 on 1 procs for 892 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.914046474 -514.918901627 -514.918901627 Force two-norm initial, final = 0.854947 3.40629e-06 Force max component initial, final = 0.761709 2.29322e-06 Final line search alpha, max atom move = 1 2.29322e-06 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.354 | 1.354 | 1.354 | 0.0 | 87.37 Neigh | 0.04642 | 0.04642 | 0.04642 | 0.0 | 3.00 Comm | 0.037237 | 0.037237 | 0.037237 | 0.0 | 2.40 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.02 Modify | 0.0010426 | 0.0010426 | 0.0010426 | 0.0 | 0.07 Other | | 0.1107 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27916 ave 27916 max 27916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27916 Ave neighs/atom = 240.655 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1250268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250268 -514.73832 -514.73832 298.83064 -244.71259 98.50418 1042.7003 -514.73832 0 1250300 -514.74351 -514.74351 -15.315211 -28.106141 -5.2861533 -12.553338 -514.74351 0 1250400 -514.74403 -514.74403 -2.7129569 -6.5071476 2.1519329 -3.7836561 -514.74403 0 1250500 -514.74403 -514.74403 -2.0429954 -1.134441 -0.56822019 -4.4263248 -514.74403 0 1250600 -514.74403 -514.74403 1.342796 -0.5309892 1.6158573 2.9435198 -514.74403 0 1250700 -514.74403 -514.74403 -0.087183201 -0.88195555 0.2498036 0.37060235 -514.74403 0 1250800 -514.74403 -514.74403 0.098779744 0.0021527775 0.12212732 0.17205913 -514.74403 0 1250900 -514.74403 -514.74403 0.00013308763 7.9620315e-05 0.00010083415 0.00021880843 -514.74403 0 1251000 -514.74403 -514.74403 -1.7531752e-05 2.0361504e-06 -3.6113814e-05 -1.8517593e-05 -514.74403 0 1251040 -514.74403 -514.74403 -1.8946453e-07 -2.725974e-07 -1.2438805e-07 -1.7140813e-07 -514.74403 0 Loop time of 1.33272 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 = -514.738320813 -514.744032542 -514.744032542 Force two-norm initial, final = 0.902154 3.15651e-10 Force max component initial, final = 0.824594 2.15705e-10 Final line search alpha, max atom move = 1 2.15705e-10 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1648 | 1.1648 | 1.1648 | 0.0 | 87.40 Neigh | 0.038561 | 0.038561 | 0.038561 | 0.0 | 2.89 Comm | 0.032292 | 0.032292 | 0.032292 | 0.0 | 2.42 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.01 Modify | 0.00089216 | 0.00089216 | 0.00089216 | 0.0 | 0.07 Other | | 0.09599 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27904 ave 27904 max 27904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27904 Ave neighs/atom = 240.552 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 : 1251040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251040 -514.57964 -514.57964 340.77789 -142.29943 105.64526 1058.9879 -514.57964 0 1251100 -514.58546 -514.58546 77.397972 205.8611 -49.983381 76.316202 -514.58546 0 1251200 -514.58564 -514.58564 -4.5045716 -7.3791288 9.9140885 -16.048674 -514.58564 0 1251300 -514.58565 -514.58565 -0.12285465 0.79999142 -3.4753482 2.3067928 -514.58565 0 1251400 -514.58565 -514.58565 -0.0023452146 -0.03468667 -0.0022331962 0.029884223 -514.58565 0 1251500 -514.58565 -514.58565 -9.3751e-05 0.0028920262 -0.0017520053 -0.0014212739 -514.58565 0 1251600 -514.58565 -514.58565 -2.6699907e-05 -1.3789308e-05 -4.2296233e-05 -2.401418e-05 -514.58565 0 1251700 -514.58565 -514.58565 -4.0643469e-08 -5.1197929e-08 -3.8720449e-08 -3.2012028e-08 -514.58565 0 1251734 -514.58565 -514.58565 2.7551816e-08 5.9940905e-09 8.6649926e-08 -9.9885697e-09 -514.58565 0 Loop time of 1.27792 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 = -514.579640698 -514.585646594 -514.585646594 Force two-norm initial, final = 0.898625 7.14691e-11 Force max component initial, final = 0.837853 6.85882e-11 Final line search alpha, max atom move = 1 6.85882e-11 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0803 | 1.0803 | 1.0803 | 0.0 | 84.54 Neigh | 0.073206 | 0.073206 | 0.073206 | 0.0 | 5.73 Comm | 0.032488 | 0.032488 | 0.032488 | 0.0 | 2.54 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00087571 | 0.00087571 | 0.00087571 | 0.0 | 0.07 Other | | 0.09088 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27892 ave 27892 max 27892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27892 Ave neighs/atom = 240.448 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 : 1251734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251734 -514.44634 -514.44634 354.6995 -36.681545 97.185634 1003.5944 -514.44634 0 1251800 -514.45179 -514.45179 -0.97720773 3.7439764 13.628519 -20.304118 -514.45179 0 1251900 -514.4519 -514.4519 -2.1703578 -2.4499282 6.98762 -11.048765 -514.4519 0 1252000 -514.4519 -514.4519 -0.67717472 -0.49410663 -0.67850816 -0.85890937 -514.4519 0 1252100 -514.4519 -514.4519 -0.002372419 -0.012677306 0.036655324 -0.031095275 -514.4519 0 1252200 -514.4519 -514.4519 1.1558133e-05 -0.00022792682 0.0001457216 0.00011687962 -514.4519 0 1252247 -514.4519 -514.4519 -8.2231792e-05 -3.2809631e-05 -0.00015404885 -5.9836895e-05 -514.4519 0 Loop time of 0.920756 on 1 procs for 513 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.446344432 -514.451898593 -514.451898593 Force two-norm initial, final = 0.842341 1.35448e-07 Force max component initial, final = 0.794453 1.22012e-07 Final line search alpha, max atom move = 1 1.22012e-07 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7714 | 0.7714 | 0.7714 | 0.0 | 83.78 Neigh | 0.060704 | 0.060704 | 0.060704 | 0.0 | 6.59 Comm | 0.02371 | 0.02371 | 0.02371 | 0.0 | 2.58 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.07 Other | | 0.06416 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27842 ave 27842 max 27842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27842 Ave neighs/atom = 240.017 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 : 1252247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252247 -514.34288 -514.34288 335.04041 48.536432 77.485863 879.09894 -514.34288 0 1252300 -514.34702 -514.34702 1.3010271 -4.3081418 10.474498 -2.2632751 -514.34702 0 1252400 -514.34727 -514.34727 5.7578561 16.46698 0.081251069 0.72533686 -514.34727 0 1252500 -514.34727 -514.34727 -0.97020686 -0.70606693 -0.52027934 -1.6842743 -514.34727 0 1252600 -514.34728 -514.34728 0.22461915 1.5363753 -1.9995916 1.1370738 -514.34728 0 1252678 -514.34728 -514.34728 0.00011592743 0.00040896096 0.0059269354 -0.0059881141 -514.34728 0 Loop time of 0.812039 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 = -514.342880946 -514.347275145 -514.347275145 Force two-norm initial, final = 0.735766 1.52332e-05 Force max component initial, final = 0.696304 4.74324e-06 Final line search alpha, max atom move = 1 4.74324e-06 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67636 | 0.67636 | 0.67636 | 0.0 | 83.29 Neigh | 0.056295 | 0.056295 | 0.056295 | 0.0 | 6.93 Comm | 0.021158 | 0.021158 | 0.021158 | 0.0 | 2.61 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.07 Other | | 0.05757 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27816 ave 27816 max 27816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27816 Ave neighs/atom = 239.793 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 : 1252678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252678 -514.27019 -514.27019 279.25469 90.544935 53.192832 694.02632 -514.27019 0 1252700 -514.27238 -514.27238 -44.25569 -12.276287 -164.65655 44.165768 -514.27238 0 1252800 -514.27298 -514.27298 1.1497558 1.8378167 -7.8825952 9.4940458 -514.27298 0 1252900 -514.27299 -514.27299 -0.64735758 -0.6372367 -0.56437116 -0.74046489 -514.27299 0 1253000 -514.27299 -514.27299 -0.11153981 -0.033900508 -0.14904912 -0.1516698 -514.27299 0 1253100 -514.27299 -514.27299 0.055057429 0.043725094 0.066439797 0.055007395 -514.27299 0 1253200 -514.27299 -514.27299 0.00030341881 0.00051991624 0.00016148408 0.00022885612 -514.27299 0 1253300 -514.27299 -514.27299 -1.7594318e-07 -1.9301376e-07 -1.4414353e-07 -1.9067226e-07 -514.27299 0 1253335 -514.27299 -514.27299 1.8658457e-08 1.8956052e-08 2.6280014e-08 1.0739306e-08 -514.27299 0 Loop time of 1.12145 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 = -514.270187815 -514.272991909 -514.272991909 Force two-norm initial, final = 0.582456 4.48654e-11 Force max component initial, final = 0.550023 2.08373e-11 Final line search alpha, max atom move = 1 2.08373e-11 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96533 | 0.96533 | 0.96533 | 0.0 | 86.08 Neigh | 0.048621 | 0.048621 | 0.048621 | 0.0 | 4.34 Comm | 0.027807 | 0.027807 | 0.027807 | 0.0 | 2.48 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.07 Other | | 0.07879 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27808 ave 27808 max 27808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27808 Ave neighs/atom = 239.724 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 : 1253335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253335 -514.2271 -514.2271 195.13702 89.610122 30.638559 465.16237 -514.2271 0 1253400 -514.22832 -514.22832 -69.503979 -82.880187 -10.068454 -115.56329 -514.22832 0 1253500 -514.22836 -514.22836 2.8570847 6.0982086 1.4259825 1.0470629 -514.22836 0 1253600 -514.22837 -514.22837 -2.0263668 -1.0612539 -1.2212262 -3.7966203 -514.22837 0 1253700 -514.22837 -514.22837 0.041693196 -0.235787 -0.19043398 0.55130057 -514.22837 0 1253800 -514.22837 -514.22837 -0.25759712 -0.21467713 -0.22127176 -0.33684248 -514.22837 0 1253900 -514.22837 -514.22837 0.0044673127 0.21382523 0.0060715108 -0.2064948 -514.22837 0 1254000 -514.22837 -514.22837 0.008843463 -0.070270727 -0.0018062971 0.098607413 -514.22837 0 1254100 -514.22837 -514.22837 -0.0015351952 0.12692519 -0.27601595 0.14448517 -514.22837 0 1254200 -514.22837 -514.22837 0.00016770938 0.00013683199 0.00018740625 0.0001788899 -514.22837 0 1254300 -514.22837 -514.22837 -2.1116644e-06 3.4459027e-05 9.7383425e-05 -0.00013817744 -514.22837 0 1254327 -514.22837 -514.22837 -1.697986e-06 -6.4983729e-06 -4.5534116e-06 5.9578265e-06 -514.22837 0 Loop time of 1.67512 on 1 procs for 992 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.227101448 -514.228365993 -514.228365993 Force two-norm initial, final = 0.392394 9.27322e-09 Force max component initial, final = 0.368823 5.15392e-09 Final line search alpha, max atom move = 1 5.15392e-09 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4637 | 1.4637 | 1.4637 | 0.0 | 87.38 Neigh | 0.048557 | 0.048557 | 0.048557 | 0.0 | 2.90 Comm | 0.040669 | 0.040669 | 0.040669 | 0.0 | 2.43 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.01 Modify | 0.001133 | 0.001133 | 0.001133 | 0.0 | 0.07 Other | | 0.1209 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27794 ave 27794 max 27794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27794 Ave neighs/atom = 239.603 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 : 1254327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254327 -514.21196 -514.21196 89.545034 51.548191 8.096114 208.9908 -514.21196 0 1254400 -514.2122 -514.2122 0.71514034 -0.86539879 1.442867 1.5679528 -514.2122 0 1254500 -514.21221 -514.21221 -0.25923586 3.0616116 0.90038692 -4.7397061 -514.21221 0 1254600 -514.21221 -514.21221 -0.35830374 -0.66387671 -1.468981 1.0579464 -514.21221 0 1254700 -514.21221 -514.21221 0.25748228 -0.30225116 0.70901633 0.36568166 -514.21221 0 1254774 -514.21221 -514.21221 0.0024141862 0.049970545 -0.041534086 -0.0011939009 -514.21221 0 Loop time of 0.787805 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 = -514.211963607 -514.212213968 -514.212213968 Force two-norm initial, final = 0.177059 5.19646e-05 Force max component initial, final = 0.165762 3.96391e-05 Final line search alpha, max atom move = 1 3.96391e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68432 | 0.68432 | 0.68432 | 0.0 | 86.86 Neigh | 0.02628 | 0.02628 | 0.02628 | 0.0 | 3.34 Comm | 0.019402 | 0.019402 | 0.019402 | 0.0 | 2.46 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.06 Other | | 0.05719 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27794 ave 27794 max 27794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27794 Ave neighs/atom = 239.603 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 : 1254774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254774 -514.22366 -514.22366 -27.584347 -9.9306724 -15.499394 -57.322975 -514.22366 0 1254800 -514.22373 -514.22373 -4.6119363 0.75241985 -27.303502 12.715274 -514.22373 0 1254900 -514.22374 -514.22374 7.6849633 12.858082 9.8441022 0.3527052 -514.22374 0 1255000 -514.22374 -514.22374 -2.2284941 -3.7649132 -5.7339569 2.8133878 -514.22374 0 1255100 -514.22374 -514.22374 -0.30894716 -2.9593975 3.1703137 -1.1377576 -514.22374 0 1255200 -514.22374 -514.22374 0.051532775 -0.097772593 0.034899083 0.21747184 -514.22374 0 1255300 -514.22374 -514.22374 -0.0093190384 -0.014355388 -0.0086714238 -0.0049303029 -514.22374 0 1255339 -514.22374 -514.22374 0.00076018982 0.00097285148 0.00071363992 0.00059407805 -514.22374 0 Loop time of 0.991406 on 1 procs for 565 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.223663247 -514.223743868 -514.223743868 Force two-norm initial, final = 0.0575843 1.22544e-06 Force max component initial, final = 0.0454727 7.71699e-07 Final line search alpha, max atom move = 1 7.71699e-07 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8515 | 0.8515 | 0.8515 | 0.0 | 85.89 Neigh | 0.044004 | 0.044004 | 0.044004 | 0.0 | 4.44 Comm | 0.02455 | 0.02455 | 0.02455 | 0.0 | 2.48 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.06 Other | | 0.07058 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27784 ave 27784 max 27784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27784 Ave neighs/atom = 239.517 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 : 1255339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255339 -514.26222 -514.26222 -139.51541 -65.632495 -37.654043 -315.25969 -514.26222 0 1255400 -514.26295 -514.26295 -16.049196 6.2190947 -28.668249 -25.698433 -514.26295 0 1255500 -514.26301 -514.26301 1.6003055 2.3974454 0.63406738 1.7694038 -514.26301 0 1255600 -514.26301 -514.26301 -1.0797919 -1.2594918 -0.80024212 -1.1796418 -514.26301 0 1255700 -514.26301 -514.26301 0.33685855 0.39156974 0.32415578 0.29485014 -514.26301 0 1255800 -514.26301 -514.26301 -0.12489559 -0.13920701 -0.031875191 -0.20360457 -514.26301 0 1255900 -514.26301 -514.26301 -0.0023086591 -0.0042649785 -0.0016704676 -0.00099053106 -514.26301 0 1256000 -514.26301 -514.26301 -3.400515e-05 -2.7043759e-05 -4.3752312e-05 -3.121938e-05 -514.26301 0 1256046 -514.26301 -514.26301 -3.4932834e-07 -5.8557451e-07 -5.7326273e-07 1.1085222e-07 -514.26301 0 Loop time of 1.2552 on 1 procs for 707 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.262221913 -514.263009074 -514.263009074 Force two-norm initial, final = 0.273875 5.44434e-09 Force max component initial, final = 0.250072 1.20952e-09 Final line search alpha, max atom move = 1 1.20952e-09 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0827 | 1.0827 | 1.0827 | 0.0 | 86.26 Neigh | 0.049719 | 0.049719 | 0.049719 | 0.0 | 3.96 Comm | 0.031163 | 0.031163 | 0.031163 | 0.0 | 2.48 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 0.07 Other | | 0.09063 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27833 ave 27833 max 27833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27833 Ave neighs/atom = 239.94 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 : 1256046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256046 -514.32857 -514.32857 -237.14745 -95.659315 -58.251693 -557.53133 -514.32857 0 1256100 -514.33054 -514.33054 46.677453 11.118756 1.84341 127.07019 -514.33054 0 1256200 -514.33072 -514.33072 -0.48248087 -0.35827782 -2.962694 1.8735292 -514.33072 0 1256300 -514.33072 -514.33072 -1.2830291 1.4581434 -1.8911124 -3.4161184 -514.33072 0 1256400 -514.33072 -514.33072 -3.2366442 -2.9432629 -4.6854484 -2.0812213 -514.33072 0 1256500 -514.33072 -514.33072 0.098335123 0.10147909 -0.027501424 0.2210277 -514.33072 0 1256600 -514.33072 -514.33072 0.013097143 0.017248645 0.0073562697 0.014686514 -514.33072 0 1256700 -514.33072 -514.33072 0.00014865922 4.4195423e-05 0.0010528298 -0.00065104756 -514.33072 0 1256726 -514.33072 -514.33072 4.9482976e-05 -0.00021413358 0.00012173785 0.00024084466 -514.33072 0 Loop time of 1.21604 on 1 procs for 680 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.328567912 -514.330719343 -514.330719343 Force two-norm initial, final = 0.476987 3.1551e-07 Force max component initial, final = 0.442139 1.90985e-07 Final line search alpha, max atom move = 1 1.90985e-07 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0079 | 1.0079 | 1.0079 | 0.0 | 82.88 Neigh | 0.092179 | 0.092179 | 0.092179 | 0.0 | 7.58 Comm | 0.031873 | 0.031873 | 0.031873 | 0.0 | 2.62 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.06 Other | | 0.08315 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27869 ave 27869 max 27869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27869 Ave neighs/atom = 240.25 Neighbor list builds = 126 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1256726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256726 -514.42393 -514.42393 -318.63402 -93.087112 -80.538307 -782.27665 -514.42393 0 1256800 -514.42758 -514.42758 62.720496 61.998734 46.871584 79.29117 -514.42758 0 1256900 -514.42778 -514.42778 -10.08744 -8.3249343 -19.934807 -2.0025774 -514.42778 0 1257000 -514.42778 -514.42778 -0.48812718 -4.0678134 1.4600242 1.1434076 -514.42778 0 1257100 -514.42778 -514.42778 0.038796796 0.058531427 0.055045638 0.0028133244 -514.42778 0 1257194 -514.42778 -514.42778 0.0010552113 0.0016417142 0.00043775935 0.0010861604 -514.42778 0 Loop time of 0.84818 on 1 procs for 468 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.423929465 -514.427783548 -514.427783548 Force two-norm initial, final = 0.662231 1.83038e-06 Force max component initial, final = 0.620119 1.3008e-06 Final line search alpha, max atom move = 1 1.3008e-06 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68096 | 0.68096 | 0.68096 | 0.0 | 80.28 Neigh | 0.086852 | 0.086852 | 0.086852 | 0.0 | 10.24 Comm | 0.023164 | 0.023164 | 0.023164 | 0.0 | 2.73 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.06 Other | | 0.0566 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27888 ave 27888 max 27888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27888 Ave neighs/atom = 240.414 Neighbor list builds = 130 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 : 1257194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257194 -514.54878 -514.54878 -375.67377 -51.616238 -101.45595 -973.94913 -514.54878 0 1257200 -514.5517 -514.5517 85.382686 73.911544 136.41349 45.823023 -514.5517 0 1257300 -514.5542 -514.5542 -8.4887495 -6.971837 -5.2346084 -13.259803 -514.5542 0 1257400 -514.55421 -514.55421 -6.0530876 -6.0367002 -3.3169057 -8.805657 -514.55421 0 1257500 -514.55422 -514.55422 -4.0988783 -2.8972379 -4.144927 -5.2544701 -514.55422 0 1257600 -514.55423 -514.55423 -1.6633564 0.91989065 -3.7228094 -2.1871506 -514.55423 0 1257700 -514.55424 -514.55424 -0.023029762 1.433931 -1.097756 -0.40526422 -514.55424 0 1257800 -514.55424 -514.55424 0.33250209 0.12113764 0.95180951 -0.075440868 -514.55424 0 1257900 -514.55424 -514.55424 -1.0013154 -1.6865295 -0.89429035 -0.42312633 -514.55424 0 1258000 -514.55424 -514.55424 -0.00013820256 -0.0040446908 0.0046806788 -0.0010505957 -514.55424 0 1258100 -514.55424 -514.55424 -0.00010317455 -0.00046848333 -0.00025496011 0.00041391977 -514.55424 0 1258200 -514.55424 -514.55424 1.277587e-07 5.5633573e-07 7.9471358e-07 -9.6777321e-07 -514.55424 0 1258300 -514.55424 -514.55424 1.3800174e-08 1.7407414e-08 2.1681587e-08 2.3115207e-09 -514.55424 0 1258363 -514.55424 -514.55424 -8.4011288e-09 -3.6885371e-09 -1.2417229e-08 -9.0976198e-09 -514.55424 0 Loop time of 2.05315 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 = -514.548784652 -514.554236598 -514.554236598 Force two-norm initial, final = 0.818368 1.49003e-11 Force max component initial, final = 0.771661 9.83278e-12 Final line search alpha, max atom move = 1 9.83278e-12 Iterations, force evaluations = 1169 2338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7641 | 1.7641 | 1.7641 | 0.0 | 85.92 Neigh | 0.087878 | 0.087878 | 0.087878 | 0.0 | 4.28 Comm | 0.051244 | 0.051244 | 0.051244 | 0.0 | 2.50 Output | 0.00029945 | 0.00029945 | 0.00029945 | 0.0 | 0.01 Modify | 0.0013804 | 0.0013804 | 0.0013804 | 0.0 | 0.07 Other | | 0.1482 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27906 ave 27906 max 27906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27906 Ave neighs/atom = 240.569 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 : 1258363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258363 -514.70108 -514.70108 -401.6241 22.051729 -114.73487 -1112.1892 -514.70108 0 1258400 -514.70656 -514.70656 74.775998 180.39375 123.67164 -79.737398 -514.70656 0 1258500 -514.70754 -514.70754 0.10590345 -1.3063519 5.9556128 -4.3315505 -514.70754 0 1258600 -514.70757 -514.70757 -0.1818832 0.032284749 0.0093330755 -0.58726743 -514.70757 0 1258700 -514.70757 -514.70757 -0.54707022 -0.27571 -0.69199852 -0.67350213 -514.70757 0 1258800 -514.70757 -514.70757 -0.0015539339 0.30040636 0.12704066 -0.43210882 -514.70757 0 1258900 -514.70757 -514.70757 -0.18212155 -0.10985945 -0.28513157 -0.15137364 -514.70757 0 1259000 -514.70757 -514.70757 -0.067829679 -0.069125525 -0.094178321 -0.040185192 -514.70757 0 1259100 -514.70757 -514.70757 0.00014827304 0.00085244522 0.000469685 -0.0008773111 -514.70757 0 1259200 -514.70757 -514.70757 2.4409438e-07 -3.0386208e-06 -3.1558332e-06 6.9267371e-06 -514.70757 0 1259259 -514.70757 -514.70757 -2.4977046e-08 5.0010119e-08 3.0817273e-08 -1.5575853e-07 -514.70757 0 Loop time of 1.57894 on 1 procs for 896 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.701077896 -514.707571082 -514.707571082 Force two-norm initial, final = 0.93187 2.54709e-10 Force max component initial, final = 0.880682 1.23336e-10 Final line search alpha, max atom move = 1 1.23336e-10 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3521 | 1.3521 | 1.3521 | 0.0 | 85.63 Neigh | 0.072393 | 0.072393 | 0.072393 | 0.0 | 4.58 Comm | 0.039709 | 0.039709 | 0.039709 | 0.0 | 2.51 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.02 Modify | 0.0010417 | 0.0010417 | 0.0010417 | 0.0 | 0.07 Other | | 0.1135 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27914 ave 27914 max 27914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27914 Ave neighs/atom = 240.638 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 : 1259259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259259 -514.87494 -514.87494 -392.51596 116.47951 -114.80519 -1179.2222 -514.87494 0 1259300 -514.8811 -514.8811 92.936753 71.929871 -176.55836 383.43874 -514.8811 0 1259400 -514.88163 -514.88163 -14.093243 -38.366076 10.057238 -13.970891 -514.88163 0 1259500 -514.88164 -514.88164 0.12873932 1.4158106 2.7849496 -3.8145422 -514.88164 0 1259600 -514.88164 -514.88164 0.0080762715 0.018266271 -0.042866413 0.048828957 -514.88164 0 1259700 -514.88164 -514.88164 -0.00014208148 -7.3863591e-05 -4.3809656e-05 -0.0003085712 -514.88164 0 1259800 -514.88164 -514.88164 -3.1830685e-07 -3.052705e-07 -3.2544206e-07 -3.2420797e-07 -514.88164 0 1259834 -514.88164 -514.88164 2.8466669e-08 3.0470039e-08 3.0431541e-08 2.4498426e-08 -514.88164 0 Loop time of 1.00533 on 1 procs for 575 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.87494212 -514.881639525 -514.881639525 Force two-norm initial, final = 0.99073 4.38744e-11 Force max component initial, final = 0.933224 2.40985e-11 Final line search alpha, max atom move = 1 2.40985e-11 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8565 | 0.8565 | 0.8565 | 0.0 | 85.20 Neigh | 0.051507 | 0.051507 | 0.051507 | 0.0 | 5.12 Comm | 0.025469 | 0.025469 | 0.025469 | 0.0 | 2.53 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.07 Other | | 0.07102 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27926 ave 27926 max 27926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27926 Ave neighs/atom = 240.741 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 : 1259834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259834 -515.06058 -515.06058 -352.97354 208.49801 -98.903815 -1168.5148 -515.06058 0 1259900 -515.06657 -515.06657 1.9441266 64.151899 -64.866252 6.5467334 -515.06657 0 1260000 -515.06667 -515.06667 -0.074460351 -0.1198829 0.50650309 -0.61000125 -515.06667 0 1260100 -515.06667 -515.06667 0.30604897 0.083123445 -0.38867468 1.2236981 -515.06667 0 1260200 -515.06667 -515.06667 -0.11505228 -0.55035273 0.12339845 0.081797458 -515.06667 0 1260297 -515.06667 -515.06667 0.0082023753 0.019477916 -0.008130029 0.013259239 -515.06667 0 Loop time of 0.814726 on 1 procs for 463 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.060577344 -515.066670885 -515.066670885 Force two-norm initial, final = 0.98998 2.60372e-05 Force max component initial, final = 0.924269 1.53973e-05 Final line search alpha, max atom move = 1 1.53973e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68161 | 0.68161 | 0.68161 | 0.0 | 83.66 Neigh | 0.054552 | 0.054552 | 0.054552 | 0.0 | 6.70 Comm | 0.021364 | 0.021364 | 0.021364 | 0.0 | 2.62 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.06 Other | | 0.0566 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27930 ave 27930 max 27930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27930 Ave neighs/atom = 240.776 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 : 1260297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260297 -515.2455 -515.2455 -301.02649 263.51263 -73.192378 -1093.3997 -515.2455 0 1260300 -515.24654 -515.24654 152.84262 -1281.1931 489.88768 1249.8333 -515.24654 0 1260400 -515.2504 -515.2504 6.6491301 64.300627 20.209213 -64.56245 -515.2504 0 1260500 -515.25049 -515.25049 -1.8122777 0.21777904 -3.2338909 -2.4207213 -515.25049 0 1260600 -515.25049 -515.25049 -0.44240234 -0.035385388 -1.1382607 -0.15356094 -515.25049 0 1260700 -515.25049 -515.25049 0.00053415309 0.0027176396 -0.0012406901 0.00012550978 -515.25049 0 1260724 -515.25049 -515.25049 0.0020104582 -0.0018423248 -0.0032613539 0.011135053 -515.25049 0 Loop time of 0.785793 on 1 procs for 427 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.245501412 -515.250490068 -515.250490068 Force two-norm initial, final = 0.935535 1.93165e-05 Force max component initial, final = 0.864481 8.80498e-06 Final line search alpha, max atom move = 1 8.80498e-06 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6314 | 0.6314 | 0.6314 | 0.0 | 80.35 Neigh | 0.079781 | 0.079781 | 0.079781 | 0.0 | 10.15 Comm | 0.02142 | 0.02142 | 0.02142 | 0.0 | 2.73 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.06 Other | | 0.05258 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27932 ave 27932 max 27932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27932 Ave neighs/atom = 240.793 Neighbor list builds = 120 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 : 1260724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260724 -515.41666 -515.41666 -250.62769 259.87477 -42.499622 -969.25822 -515.41666 0 1260800 -515.42031 -515.42031 -18.871774 -36.185031 -11.737323 -8.6929665 -515.42031 0 1260900 -515.42034 -515.42034 -0.4171065 -0.62140133 -1.6708111 1.0408929 -515.42034 0 1261000 -515.42034 -515.42034 -0.043605743 -0.22277142 0.1532092 -0.06125501 -515.42034 0 1261100 -515.42034 -515.42034 0.05850584 -0.0069750572 0.22192206 -0.039429482 -515.42034 0 1261200 -515.42034 -515.42034 7.6567511e-05 1.3963013e-05 0.00014412316 7.161636e-05 -515.42034 0 1261285 -515.42034 -515.42034 -5.0374298e-06 -1.7719183e-05 8.7556269e-07 1.7313303e-06 -515.42034 0 Loop time of 0.983449 on 1 procs for 561 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.416655973 -515.420336211 -515.420336211 Force two-norm initial, final = 0.832722 1.41458e-08 Force max component initial, final = 0.766071 1.39982e-08 Final line search alpha, max atom move = 1 1.39982e-08 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84781 | 0.84781 | 0.84781 | 0.0 | 86.21 Neigh | 0.038592 | 0.038592 | 0.038592 | 0.0 | 3.92 Comm | 0.024637 | 0.024637 | 0.024637 | 0.0 | 2.51 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.07 Other | | 0.07162 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27916 ave 27916 max 27916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27916 Ave neighs/atom = 240.655 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 : 1261285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261285 -515.56198 -515.56198 -203.38521 198.00226 -4.9387663 -803.21914 -515.56198 0 1261300 -515.56399 -515.56399 -45.990533 115.82392 -309.16173 55.366205 -515.56399 0 1261400 -515.56435 -515.56435 0.80889371 3.8217393 4.3803409 -5.7753991 -515.56435 0 1261500 -515.56436 -515.56436 -1.9396758 -4.2222515 -2.4548987 0.85812288 -515.56436 0 1261600 -515.56436 -515.56436 0.28434477 0.1177878 0.49755713 0.23768937 -515.56436 0 1261700 -515.56436 -515.56436 0.0055049138 0.1134419 -0.18841878 0.091491624 -515.56436 0 1261800 -515.56436 -515.56436 1.257414e-05 -2.4645338e-06 4.0604916e-05 -4.1796168e-07 -515.56436 0 1261900 -515.56436 -515.56436 -5.6763687e-07 -1.0991963e-06 3.3503224e-07 -9.387465e-07 -515.56436 0 1261998 -515.56436 -515.56436 -1.0332577e-09 -3.1799805e-09 -1.4167638e-09 1.496971e-09 -515.56436 0 Loop time of 1.22725 on 1 procs for 713 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.561982308 -515.564360736 -515.564360736 Force two-norm initial, final = 0.685514 3.66665e-12 Force max component initial, final = 0.634677 2.51182e-12 Final line search alpha, max atom move = 1 2.51182e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0629 | 1.0629 | 1.0629 | 0.0 | 86.61 Neigh | 0.043154 | 0.043154 | 0.043154 | 0.0 | 3.52 Comm | 0.030305 | 0.030305 | 0.030305 | 0.0 | 2.47 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00083852 | 0.00083852 | 0.00083852 | 0.0 | 0.07 Other | | 0.08989 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27921 ave 27921 max 27921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27921 Ave neighs/atom = 240.698 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 : 1261998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261998 -515.67164 -515.67164 -160.12272 86.892982 39.239648 -606.5008 -515.67164 0 1262000 -515.67171 -515.67171 -92.051292 -141.16671 -137.89661 2.9094457 -515.67171 0 1262100 -515.6729 -515.6729 1.7030206 -19.567997 -0.022775968 24.699835 -515.6729 0 1262200 -515.67291 -515.67291 0.91295652 1.1308089 0.40555329 1.2025074 -515.67291 0 1262300 -515.67291 -515.67291 0.59401761 0.407668 0.68779344 0.68659139 -515.67291 0 1262400 -515.67291 -515.67291 -0.11437707 0.91313834 -1.6563334 0.40006386 -515.67291 0 1262500 -515.67291 -515.67291 -0.014037672 -0.0247291 0.0058743516 -0.023258267 -515.67291 0 1262525 -515.67291 -515.67291 0.0075465878 0.0011093741 0.0086029495 0.01292744 -515.67291 0 Loop time of 0.911676 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 = -515.671637227 -515.672909746 -515.672909746 Force two-norm initial, final = 0.508603 1.78858e-05 Force max component initial, final = 0.479148 1.0214e-05 Final line search alpha, max atom move = 1 1.0214e-05 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79317 | 0.79317 | 0.79317 | 0.0 | 87.00 Neigh | 0.028431 | 0.028431 | 0.028431 | 0.0 | 3.12 Comm | 0.022509 | 0.022509 | 0.022509 | 0.0 | 2.47 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.07 Other | | 0.06679 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5509 ave 5509 max 5509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27907 ave 27907 max 27907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27907 Ave neighs/atom = 240.578 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 : 1262525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262525 -515.73907 -515.73907 -120.8379 -56.774801 87.785481 -393.52438 -515.73907 0 1262600 -515.73956 -515.73956 -2.8214515 -21.610274 16.600299 -3.4543798 -515.73956 0 1262700 -515.73957 -515.73957 -1.6528294 1.895099 -4.8737084 -1.9798788 -515.73957 0 1262800 -515.73957 -515.73957 0.40137258 -1.1201592 -1.0836967 3.4079736 -515.73957 0 1262900 -515.73957 -515.73957 0.035049799 -0.0032089655 0.11483335 -0.0064749854 -515.73957 0 1263000 -515.73957 -515.73957 0.00037207216 -0.019436287 0.0045988865 0.015953617 -515.73957 0 1263089 -515.73957 -515.73957 0.0039563343 0.0031550547 0.0042060968 0.0045078513 -515.73957 0 Loop time of 1.01516 on 1 procs for 564 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.739072056 -515.739567373 -515.739567373 Force two-norm initial, final = 0.335426 5.53892e-06 Force max component initial, final = 0.310851 3.56103e-06 Final line search alpha, max atom move = 1 3.56103e-06 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87233 | 0.87233 | 0.87233 | 0.0 | 85.93 Neigh | 0.04248 | 0.04248 | 0.04248 | 0.0 | 4.18 Comm | 0.025301 | 0.025301 | 0.025301 | 0.0 | 2.49 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.07 Other | | 0.07425 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27916 ave 27916 max 27916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27916 Ave neighs/atom = 240.655 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 : 1263089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263089 -515.76169 -515.76169 -83.599807 -210.21 137.8836 -178.47302 -515.76169 0 1263100 -515.76177 -515.76177 5.91335 3.6351418 5.8012093 8.3036988 -515.76177 0 1263200 -515.76179 -515.76179 -4.9748428 -12.491447 6.993783 -9.4268646 -515.76179 0 1263300 -515.76179 -515.76179 -0.70085572 -2.3612555 -1.3018787 1.560567 -515.76179 0 1263400 -515.76179 -515.76179 -0.71585203 -1.166171 -1.9899554 1.0085704 -515.76179 0 1263500 -515.76179 -515.76179 -0.0034401464 -0.014056863 0.016634038 -0.012897613 -515.76179 0 1263600 -515.76179 -515.76179 0.00058806574 0.0010481881 0.00061956226 9.6446835e-05 -515.76179 0 1263700 -515.76179 -515.76179 8.1765546e-05 0.00089464793 -0.00032617373 -0.00032317756 -515.76179 0 1263754 -515.76179 -515.76179 8.6376538e-05 1.9169653e-05 0.00013010297 0.00010985699 -515.76179 0 Loop time of 1.1329 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 = -515.761689877 -515.761788784 -515.761788784 Force two-norm initial, final = 0.246478 1.36259e-07 Force max component initial, final = 0.166034 1.02748e-07 Final line search alpha, max atom move = 1 1.02748e-07 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99748 | 0.99748 | 0.99748 | 0.0 | 88.05 Neigh | 0.02459 | 0.02459 | 0.02459 | 0.0 | 2.17 Comm | 0.027156 | 0.027156 | 0.027156 | 0.0 | 2.40 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.07 Other | | 0.08273 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27934 ave 27934 max 27934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27934 Ave neighs/atom = 240.81 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 : 1263754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263754 -515.74101 -515.74101 -44.761136 -347.97271 187.02209 26.667208 -515.74101 0 1263800 -515.74106 -515.74106 3.0693471 2.6581567 -0.52157934 7.0714639 -515.74106 0 1263900 -515.74106 -515.74106 1.8408535 3.2072701 2.185567 0.12972331 -515.74106 0 1264000 -515.74106 -515.74106 0.8575679 0.17859186 0.34120804 2.0529038 -515.74106 0 1264100 -515.74106 -515.74106 0.096301544 0.1189566 0.10400882 0.06593922 -515.74106 0 1264200 -515.74106 -515.74106 -0.0076234848 -0.0098707889 -0.0013719241 -0.011627741 -515.74106 0 1264300 -515.74106 -515.74106 2.3804794e-05 1.5728688e-05 2.9446767e-05 2.6238929e-05 -515.74106 0 1264400 -515.74106 -515.74106 1.93523e-07 7.7431906e-07 -2.0072819e-07 6.9781318e-09 -515.74106 0 1264494 -515.74106 -515.74106 -9.8160491e-09 -2.5540725e-08 2.0449941e-09 -5.9524159e-09 -515.74106 0 Loop time of 1.24458 on 1 procs for 740 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.741005686 -515.741064338 -515.741064338 Force two-norm initial, final = 0.313971 2.14238e-11 Force max component initial, final = 0.27483 2.01749e-11 Final line search alpha, max atom move = 1 2.01749e-11 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1179 | 1.1179 | 1.1179 | 0.0 | 89.82 Neigh | 0.003448 | 0.003448 | 0.003448 | 0.0 | 0.28 Comm | 0.028862 | 0.028862 | 0.028862 | 0.0 | 2.32 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00080729 | 0.00080729 | 0.00080729 | 0.0 | 0.06 Other | | 0.09339 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27942 ave 27942 max 27942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27942 Ave neighs/atom = 240.879 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1264494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264494 -515.6823 -515.6823 -3.6182671 -450.97282 229.14925 210.96876 -515.6823 0 1264500 -515.68252 -515.68252 26.234588 38.558059 27.738284 12.40742 -515.68252 0 1264600 -515.68259 -515.68259 0.96421829 -2.0199996 -0.29197788 5.2046323 -515.68259 0 1264700 -515.68259 -515.68259 -0.31126124 -1.4530805 -0.42257396 0.9418707 -515.68259 0 1264800 -515.68259 -515.68259 -0.14884621 -0.52201449 -0.86641404 0.9418899 -515.68259 0 1264900 -515.68259 -515.68259 -0.0011958948 0.019292728 -0.0033153394 -0.019565073 -515.68259 0 1264995 -515.68259 -515.68259 -2.8941149e-05 -2.6742663e-05 -5.2458917e-05 -7.6218675e-06 -515.68259 0 Loop time of 0.855264 on 1 procs for 501 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.682299059 -515.682590899 -515.682590899 Force two-norm initial, final = 0.439407 4.70409e-08 Force max component initial, final = 0.356173 4.14263e-08 Final line search alpha, max atom move = 1 4.14263e-08 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75084 | 0.75084 | 0.75084 | 0.0 | 87.79 Neigh | 0.019986 | 0.019986 | 0.019986 | 0.0 | 2.34 Comm | 0.020598 | 0.020598 | 0.020598 | 0.0 | 2.41 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.07 Other | | 0.06315 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27952 ave 27952 max 27952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27952 Ave neighs/atom = 240.966 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1264995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264995 -515.59379 -515.59379 38.671059 -507.88035 257.57794 366.31558 -515.59379 0 1265000 -515.59428 -515.59428 -108.90141 -74.770223 -181.16788 -70.766114 -515.59428 0 1265100 -515.59446 -515.59446 -0.44473391 -1.8157714 -4.4189401 4.9005098 -515.59446 0 1265200 -515.59446 -515.59446 -0.56268875 -0.11305882 -0.12379041 -1.451217 -515.59446 0 1265300 -515.59446 -515.59446 -0.30879067 -0.32284605 -0.67698954 0.07346357 -515.59446 0 1265400 -515.59446 -515.59446 0.011540528 0.11611608 0.013220646 -0.094715144 -515.59446 0 1265500 -515.59446 -515.59446 0.00018435263 0.00024228327 0.00013324166 0.00017753295 -515.59446 0 1265534 -515.59446 -515.59446 6.4956378e-06 -9.7787762e-05 0.00013619972 -1.8925046e-05 -515.59446 0 Loop time of 0.928423 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 = -515.59378526 -515.594464312 -515.594464312 Force two-norm initial, final = 0.54743 1.33611e-07 Force max component initial, final = 0.401123 1.0756e-07 Final line search alpha, max atom move = 1 1.0756e-07 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81736 | 0.81736 | 0.81736 | 0.0 | 88.04 Neigh | 0.019013 | 0.019013 | 0.019013 | 0.0 | 2.05 Comm | 0.022384 | 0.022384 | 0.022384 | 0.0 | 2.41 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 0.07 Other | | 0.06882 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27932 ave 27932 max 27932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27932 Ave neighs/atom = 240.793 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 : 1265534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265534 -515.6808 -515.6808 -131.79072 -42.090374 110.56735 -463.84912 -515.6808 0 1265600 -515.68154 -515.68154 -2.7458448 15.154032 -12.519187 -10.872379 -515.68154 0 1265700 -515.68157 -515.68157 -1.4893221 -5.0030241 -0.16621441 0.70127217 -515.68157 0 1265800 -515.68157 -515.68157 -1.3043905 -0.86223823 -1.5552872 -1.495646 -515.68157 0 1265900 -515.68157 -515.68157 0.037896449 0.038519728 0.043313512 0.031856106 -515.68157 0 1266000 -515.68157 -515.68157 0.00033388324 0.00054256861 0.00042212171 3.6959392e-05 -515.68157 0 1266100 -515.68157 -515.68157 9.400268e-08 2.9134436e-07 9.1461661e-10 -1.0250937e-08 -515.68157 0 1266200 -515.68157 -515.68157 -5.2229661e-08 3.9711584e-08 3.3834805e-08 -2.3023537e-07 -515.68157 0 1266217 -515.68157 -515.68157 2.435116e-07 2.2433414e-07 2.5936929e-07 2.4683137e-07 -515.68157 0 Loop time of 1.18747 on 1 procs for 683 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.680797395 -515.68156535 -515.68156535 Force two-norm initial, final = 0.397811 3.34431e-10 Force max component initial, final = 0.366365 2.04824e-10 Final line search alpha, max atom move = 1 2.04824e-10 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0288 | 1.0288 | 1.0288 | 0.0 | 86.64 Neigh | 0.041609 | 0.041609 | 0.041609 | 0.0 | 3.50 Comm | 0.029531 | 0.029531 | 0.029531 | 0.0 | 2.49 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.07 Other | | 0.08658 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27928 ave 27928 max 27928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27928 Ave neighs/atom = 240.759 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 : 1266217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266217 -515.58601 -515.58601 70.823339 -532.96279 320.53782 424.89499 -515.58601 0 1266300 -515.58683 -515.58683 -1.6733223 -3.8082893 -6.1140279 4.9023502 -515.58683 0 1266400 -515.58683 -515.58683 -0.75331849 -1.0863045 -2.6963514 1.5227004 -515.58683 0 1266500 -515.58683 -515.58683 0.56143796 0.55719266 0.30500823 0.82211299 -515.58683 0 1266600 -515.58683 -515.58683 0.0049154738 -0.10232613 0.069728107 0.047344449 -515.58683 0 1266700 -515.58683 -515.58683 -2.9138361e-06 2.3824833e-05 -5.9879542e-06 -2.6578387e-05 -515.58683 0 1266800 -515.58683 -515.58683 -3.9481509e-08 -9.0275102e-08 -7.9406675e-07 7.6589733e-07 -515.58683 0 1266859 -515.58683 -515.58683 9.8047823e-09 4.0459121e-08 -3.9004214e-08 2.795944e-08 -515.58683 0 Loop time of 1.07823 on 1 procs for 642 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.586007251 -515.586833388 -515.586833388 Force two-norm initial, final = 0.608431 5.16912e-11 Force max component initial, final = 0.420911 3.19633e-11 Final line search alpha, max atom move = 1 3.19633e-11 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95458 | 0.95458 | 0.95458 | 0.0 | 88.53 Neigh | 0.01759 | 0.01759 | 0.01759 | 0.0 | 1.63 Comm | 0.025758 | 0.025758 | 0.025758 | 0.0 | 2.39 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.07 Other | | 0.07945 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27912 ave 27912 max 27912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27912 Ave neighs/atom = 240.621 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 : 1266859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266859 -515.47967 -515.47967 115.32196 -486.19251 311.24076 520.91763 -515.47967 0 1266900 -515.48076 -515.48076 48.407096 -7.7126932 74.204195 78.729786 -515.48076 0 1267000 -515.48081 -515.48081 -7.4893728 -6.9243305 -4.7142899 -10.829498 -515.48081 0 1267100 -515.48081 -515.48081 -0.066242399 -0.25239717 0.014272714 0.039397264 -515.48081 0 1267200 -515.48081 -515.48081 -0.038367279 -0.057355428 -0.11143784 0.053691429 -515.48081 0 1267300 -515.48081 -515.48081 2.0091314e-06 2.5387023e-06 1.5723039e-06 1.916388e-06 -515.48081 0 1267400 -515.48081 -515.48081 -3.2765249e-08 -3.5223736e-08 -2.0254726e-08 -4.2817284e-08 -515.48081 0 1267414 -515.48081 -515.48081 1.7991085e-08 1.9824726e-08 1.1195153e-08 2.2953375e-08 -515.48081 0 Loop time of 0.950267 on 1 procs for 555 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.479669936 -515.480805918 -515.480805918 Force two-norm initial, final = 0.631836 2.84649e-11 Force max component initial, final = 0.411427 1.81271e-11 Final line search alpha, max atom move = 1 1.81271e-11 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83184 | 0.83184 | 0.83184 | 0.0 | 87.54 Neigh | 0.024735 | 0.024735 | 0.024735 | 0.0 | 2.60 Comm | 0.023173 | 0.023173 | 0.023173 | 0.0 | 2.44 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 0.07 Other | | 0.06971 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27924 ave 27924 max 27924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27924 Ave neighs/atom = 240.724 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 : 1267414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267414 -515.37264 -515.37264 159.06634 -392.00958 284.83226 584.37635 -515.37264 0 1267500 -515.37396 -515.37396 -3.3827233 -0.90253053 -7.1086599 -2.1369794 -515.37396 0 1267600 -515.37397 -515.37397 0.049941826 -0.8174903 2.7630589 -1.7957431 -515.37397 0 1267700 -515.37397 -515.37397 -0.29821591 -0.66941988 -0.074536546 -0.15069132 -515.37397 0 1267800 -515.37397 -515.37397 -0.021974007 -0.021366622 -0.020370788 -0.024184613 -515.37397 0 1267900 -515.37397 -515.37397 -5.9327705e-06 5.498544e-05 3.703605e-05 -0.0001098198 -515.37397 0 1267939 -515.37397 -515.37397 9.5684701e-08 2.1836805e-08 1.2834547e-07 1.3687183e-07 -515.37397 0 Loop time of 0.912101 on 1 procs for 525 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.372639819 -515.37396591 -515.37396591 Force two-norm initial, final = 0.619784 1.6257e-10 Force max component initial, final = 0.461597 1.08106e-10 Final line search alpha, max atom move = 1 1.08106e-10 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79101 | 0.79101 | 0.79101 | 0.0 | 86.72 Neigh | 0.031903 | 0.031903 | 0.031903 | 0.0 | 3.50 Comm | 0.022413 | 0.022413 | 0.022413 | 0.0 | 2.46 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.07 Other | | 0.06601 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27937 ave 27937 max 27937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27937 Ave neighs/atom = 240.836 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 : 1267939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267939 -515.27436 -515.27436 192.94825 -270.62744 244.17601 605.29619 -515.27436 0 1268000 -515.27566 -515.27566 -77.648038 -99.420943 -67.294951 -66.228219 -515.27566 0 1268100 -515.27569 -515.27569 -2.0115797 -2.6757446 -0.81897158 -2.5400231 -515.27569 0 1268200 -515.27569 -515.27569 -1.1621076 -3.4694516 0.84885232 -0.86572351 -515.27569 0 1268300 -515.27569 -515.27569 -0.19109787 -5.0689547 1.0479912 3.4476699 -515.27569 0 1268400 -515.27569 -515.27569 0.1561799 0.25901693 0.033052983 0.17646978 -515.27569 0 1268500 -515.27569 -515.27569 0.008319556 0.008361833 0.0082312349 0.0083656003 -515.27569 0 1268521 -515.27569 -515.27569 0.0032953448 0.0035422024 0.0033673541 0.002976478 -515.27569 0 Loop time of 1.03228 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 = -515.274357754 -515.275688507 -515.275688507 Force two-norm initial, final = 0.57847 4.52858e-06 Force max component initial, final = 0.478191 2.7992e-06 Final line search alpha, max atom move = 1 2.7992e-06 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89414 | 0.89414 | 0.89414 | 0.0 | 86.62 Neigh | 0.036952 | 0.036952 | 0.036952 | 0.0 | 3.58 Comm | 0.025407 | 0.025407 | 0.025407 | 0.0 | 2.46 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.06 Other | | 0.07497 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27941 ave 27941 max 27941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27941 Ave neighs/atom = 240.871 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 : 1268521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268521 -515.19229 -515.19229 204.10876 -156.03241 192.83472 575.52397 -515.19229 0 1268600 -515.1934 -515.1934 -14.44855 -19.397498 -11.612653 -12.335498 -515.1934 0 1268700 -515.19341 -515.19341 1.1132766 0.30267163 0.17957471 2.8575836 -515.19341 0 1268800 -515.19341 -515.19341 0.021557983 0.0021381621 0.034056083 0.028479703 -515.19341 0 1268900 -515.19341 -515.19341 8.9425521e-07 -2.2240239e-07 -4.0157945e-06 6.9209625e-06 -515.19341 0 1269000 -515.19341 -515.19341 -2.0716654e-07 -9.12305e-09 -2.0034396e-07 -4.1203262e-07 -515.19341 0 1269077 -515.19341 -515.19341 -1.5764594e-08 2.8088022e-08 4.9904615e-09 -8.0372267e-08 -515.19341 0 Loop time of 0.933424 on 1 procs for 556 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 = -515.192285918 -515.193409822 -515.193409822 Force two-norm initial, final = 0.512887 6.78151e-11 Force max component initial, final = 0.454752 6.3504e-11 Final line search alpha, max atom move = 1 6.3504e-11 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81103 | 0.81103 | 0.81103 | 0.0 | 86.89 Neigh | 0.033157 | 0.033157 | 0.033157 | 0.0 | 3.55 Comm | 0.022781 | 0.022781 | 0.022781 | 0.0 | 2.44 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.06 Other | | 0.06571 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27961 ave 27961 max 27961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27961 Ave neighs/atom = 241.043 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 : 1269077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269077 -515.13164 -515.13164 186.2319 -73.391309 134.9058 497.1812 -515.13164 0 1269100 -515.1323 -515.1323 -31.69814 -63.144578 26.43441 -58.384252 -515.1323 0 1269200 -515.13239 -515.13239 -0.4662441 0.21946235 -4.3838917 2.7656971 -515.13239 0 1269300 -515.1324 -515.1324 -2.3637029 1.5558505 -5.5290688 -3.1178902 -515.1324 0 1269400 -515.1324 -515.1324 0.16761128 1.4378646 -0.72592593 -0.20910479 -515.1324 0 1269500 -515.1324 -515.1324 0.00093888671 0.024039275 -0.019767444 -0.001455171 -515.1324 0 1269600 -515.1324 -515.1324 3.2466261e-05 2.8088968e-05 4.4030857e-05 2.5278959e-05 -515.1324 0 1269700 -515.1324 -515.1324 -4.1765058e-07 -8.9689597e-08 -2.4367177e-07 -9.1959039e-07 -515.1324 0 1269777 -515.1324 -515.1324 1.9023091e-08 5.8429676e-08 2.3154838e-08 -2.4515241e-08 -515.1324 0 Loop time of 1.22933 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 = -515.131635692 -515.132396029 -515.132396029 Force two-norm initial, final = 0.424043 5.37667e-11 Force max component initial, final = 0.392923 4.6186e-11 Final line search alpha, max atom move = 1 4.6186e-11 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0695 | 1.0695 | 1.0695 | 0.0 | 87.00 Neigh | 0.039744 | 0.039744 | 0.039744 | 0.0 | 3.23 Comm | 0.02991 | 0.02991 | 0.02991 | 0.0 | 2.43 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.07 Other | | 0.08922 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27931 ave 27931 max 27931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27931 Ave neighs/atom = 240.784 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1269777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269777 -515.09538 -515.09538 145.10491 -19.911041 74.650265 380.5755 -515.09538 0 1269800 -515.0957 -515.0957 10.414877 -6.9591287 26.396261 11.807499 -515.0957 0 1269900 -515.09575 -515.09575 1.5105191 0.80180434 0.91190803 2.817845 -515.09575 0 1270000 -515.09575 -515.09575 2.0605004 2.8298369 1.1242445 2.2274198 -515.09575 0 1270100 -515.09575 -515.09575 0.8577425 1.9266356 1.5258261 -0.87923421 -515.09575 0 1270200 -515.09575 -515.09575 0.023172193 0.024519757 0.025667734 0.019329088 -515.09575 0 1270300 -515.09575 -515.09575 0.015867713 -0.03277686 0.064307573 0.016072426 -515.09575 0 1270400 -515.09575 -515.09575 0.0087687406 0.018332459 0.012751479 -0.0047777166 -515.09575 0 1270476 -515.09575 -515.09575 0.013186113 0.032018281 -0.0085116054 0.016051663 -515.09575 0 Loop time of 1.22527 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 = -515.09538089 -515.095753474 -515.095753474 Force two-norm initial, final = 0.313802 3.10893e-05 Force max component initial, final = 0.300821 2.53118e-05 Final line search alpha, max atom move = 1 2.53118e-05 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0616 | 1.0616 | 1.0616 | 0.0 | 86.64 Neigh | 0.044833 | 0.044833 | 0.044833 | 0.0 | 3.66 Comm | 0.029855 | 0.029855 | 0.029855 | 0.0 | 2.44 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.07 Other | | 0.088 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27929 ave 27929 max 27929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27929 Ave neighs/atom = 240.767 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 : 1270476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270476 -515.08464 -515.08464 84.209073 4.7728813 13.718761 234.13558 -515.08464 0 1270500 -515.08472 -515.08472 -6.6943047 -7.2801039 -2.57406 -10.22875 -515.08472 0 1270600 -515.08474 -515.08474 1.1237897 -1.923701 3.9474659 1.3476041 -515.08474 0 1270700 -515.08474 -515.08474 0.69713214 0.30843655 -0.024022019 1.8069819 -515.08474 0 1270800 -515.08474 -515.08474 -0.59745447 -0.51125871 -1.0106821 -0.27042257 -515.08474 0 1270900 -515.08474 -515.08474 0.0118738 0.0067315861 0.025904492 0.002985323 -515.08474 0 1271000 -515.08474 -515.08474 -9.6513291e-06 1.5627301e-05 -1.6567486e-05 -2.8013802e-05 -515.08474 0 1271100 -515.08474 -515.08474 -6.2010662e-07 -4.6125177e-07 -1.3559116e-06 -4.3156499e-08 -515.08474 0 1271200 -515.08474 -515.08474 5.9825974e-07 4.6841103e-07 4.1183914e-07 9.1452905e-07 -515.08474 0 1271300 -515.08474 -515.08474 1.1337982e-08 -8.6517394e-09 2.804984e-08 1.4615847e-08 -515.08474 0 1271311 -515.08474 -515.08474 3.1774021e-09 7.3075961e-09 -6.8925651e-10 2.9138667e-09 -515.08474 0 Loop time of 1.41465 on 1 procs for 835 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.084637918 -515.08473664 -515.08473664 Force two-norm initial, final = 0.187319 7.15906e-12 Force max component initial, final = 0.185094 5.77736e-12 Final line search alpha, max atom move = 1 5.77736e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2544 | 1.2544 | 1.2544 | 0.0 | 88.68 Neigh | 0.020609 | 0.020609 | 0.020609 | 0.0 | 1.46 Comm | 0.033715 | 0.033715 | 0.033715 | 0.0 | 2.38 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.02 Modify | 0.00096107 | 0.00096107 | 0.00096107 | 0.0 | 0.07 Other | | 0.1047 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27929 ave 27929 max 27929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27929 Ave neighs/atom = 240.767 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 : 1271311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271311 -515.09929 -515.09929 14.676319 19.24371 -45.740735 70.525983 -515.09929 0 1271400 -515.09933 -515.09933 0.62285279 0.65400451 0.37282925 0.84172463 -515.09933 0 1271500 -515.09933 -515.09933 0.15435244 -0.62500973 0.89483714 0.19322991 -515.09933 0 1271600 -515.09933 -515.09933 -0.10469279 -0.015296403 -0.46994832 0.17116635 -515.09933 0 1271700 -515.09933 -515.09933 -0.00044343247 0.014123613 -0.0098391308 -0.00561478 -515.09933 0 1271800 -515.09933 -515.09933 -0.0001268383 -8.7580465e-05 -0.00016201509 -0.00013091934 -515.09933 0 1271819 -515.09933 -515.09933 -6.0655323e-05 -6.39145e-05 -7.2061355e-06 -0.00011084533 -515.09933 0 Loop time of 0.851759 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 = -515.099287604 -515.099328885 -515.099328885 Force two-norm initial, final = 0.0767117 1.02965e-07 Force max component initial, final = 0.0557577 8.76324e-08 Final line search alpha, max atom move = 1 8.76324e-08 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76184 | 0.76184 | 0.76184 | 0.0 | 89.44 Neigh | 0.0068393 | 0.0068393 | 0.0068393 | 0.0 | 0.80 Comm | 0.01975 | 0.01975 | 0.01975 | 0.0 | 2.32 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00062633 | 0.00062633 | 0.00062633 | 0.0 | 0.07 Other | | 0.06257 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 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 : 1271819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271819 -515.13825 -515.13825 -49.028749 47.369137 -102.10984 -92.345547 -515.13825 0 1271900 -515.13847 -515.13847 0.20620328 1.2560974 -0.17449571 -0.46299189 -515.13847 0 1272000 -515.13847 -515.13847 -0.29662406 -2.3439134 -0.33571129 1.7897525 -515.13847 0 1272100 -515.13847 -515.13847 0.082244058 -0.091614446 0.12297939 0.21536723 -515.13847 0 1272200 -515.13847 -515.13847 0.00036923311 -0.0054270991 -0.0072144624 0.013749261 -515.13847 0 1272300 -515.13847 -515.13847 1.420173e-06 2.094399e-06 1.0627058e-06 1.1034141e-06 -515.13847 0 1272400 -515.13847 -515.13847 -2.6830564e-08 -9.039691e-08 7.5431946e-09 2.3620231e-09 -515.13847 0 1272413 -515.13847 -515.13847 -1.1658861e-08 -3.9146639e-08 -7.1312417e-09 1.1301298e-08 -515.13847 0 Loop time of 1.04041 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 = -515.138254423 -515.138469052 -515.138469052 Force two-norm initial, final = 0.137056 3.3766e-11 Force max component initial, final = 0.0807281 3.09472e-11 Final line search alpha, max atom move = 1 3.09472e-11 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9273 | 0.9273 | 0.9273 | 0.0 | 89.13 Neigh | 0.010562 | 0.010562 | 0.010562 | 0.0 | 1.02 Comm | 0.024256 | 0.024256 | 0.024256 | 0.0 | 2.33 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.07 Other | | 0.0774 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27939 ave 27939 max 27939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27939 Ave neighs/atom = 240.853 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 : 1272413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272413 -515.19922 -515.19922 -98.072586 98.145282 -155.4009 -236.96214 -515.19922 0 1272500 -515.19975 -515.19975 5.489895 7.3362682 9.4467635 -0.31334648 -515.19975 0 1272600 -515.19975 -515.19975 -0.072681145 -0.28888258 0.83114942 -0.76031027 -515.19975 0 1272700 -515.19975 -515.19975 -0.0066758098 -0.020619977 0.049049457 -0.048456909 -515.19975 0 1272761 -515.19975 -515.19975 0.01428434 0.0042781338 0.017983029 0.020591858 -515.19975 0 Loop time of 0.648843 on 1 procs for 348 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.199219126 -515.199753525 -515.199753525 Force two-norm initial, final = 0.26098 2.19055e-05 Force max component initial, final = 0.187331 1.62788e-05 Final line search alpha, max atom move = 1 1.62788e-05 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56135 | 0.56135 | 0.56135 | 0.0 | 86.52 Neigh | 0.024105 | 0.024105 | 0.024105 | 0.0 | 3.72 Comm | 0.015794 | 0.015794 | 0.015794 | 0.0 | 2.43 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00041533 | 0.00041533 | 0.00041533 | 0.0 | 0.06 Other | | 0.04708 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27972 ave 27972 max 27972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27972 Ave neighs/atom = 241.138 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 : 1272761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272761 -515.27829 -515.27829 -123.29544 183.08332 -203.89517 -349.07446 -515.27829 0 1272800 -515.27911 -515.27911 4.4857205 1.9806168 1.4517108 10.024834 -515.27911 0 1272900 -515.27915 -515.27915 0.19712266 -0.12717754 0.016145192 0.70240033 -515.27915 0 1273000 -515.27915 -515.27915 0.89991715 0.43989739 0.93433308 1.325521 -515.27915 0 1273100 -515.27915 -515.27915 0.1682003 0.1829057 0.35110194 -0.029406752 -515.27915 0 1273200 -515.27915 -515.27915 0.037644864 0.071946624 -0.078041683 0.11902965 -515.27915 0 1273300 -515.27915 -515.27915 0.44369859 0.16071536 0.50303504 0.66734537 -515.27915 0 1273400 -515.27915 -515.27915 0.10079364 0.094338107 0.15637941 0.051663398 -515.27915 0 1273500 -515.27915 -515.27915 -0.00564851 -0.01053391 -0.0054095554 -0.0010020642 -515.27915 0 1273600 -515.27915 -515.27915 -0.00027583175 -0.0002535934 -0.00033400546 -0.00023989638 -515.27915 0 1273696 -515.27915 -515.27915 2.6757394e-07 4.2898509e-07 4.7040259e-08 3.2669646e-07 -515.27915 0 Loop time of 1.58805 on 1 procs for 935 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.278288079 -515.279147677 -515.279147677 Force two-norm initial, final = 0.375381 4.30103e-10 Force max component initial, final = 0.275931 3.39025e-10 Final line search alpha, max atom move = 1 3.39025e-10 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4098 | 1.4098 | 1.4098 | 0.0 | 88.78 Neigh | 0.024641 | 0.024641 | 0.024641 | 0.0 | 1.55 Comm | 0.037006 | 0.037006 | 0.037006 | 0.0 | 2.33 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.01 Modify | 0.001138 | 0.001138 | 0.001138 | 0.0 | 0.07 Other | | 0.1153 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27974 ave 27974 max 27974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27974 Ave neighs/atom = 241.155 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 : 1273696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273696 -515.36976 -515.36976 -128.86745 283.99729 -245.98068 -424.61895 -515.36976 0 1273700 -515.37047 -515.37047 54.814157 288.99192 -51.250477 -73.298976 -515.37047 0 1273800 -515.37083 -515.37083 1.2169086 1.4787256 -3.2249936 5.3969937 -515.37083 0 1273900 -515.37084 -515.37084 0.36352769 -0.64864641 0.94297439 0.7962551 -515.37084 0 1274000 -515.37084 -515.37084 -0.12432968 -0.0724071 -0.16902984 -0.13155211 -515.37084 0 1274100 -515.37084 -515.37084 -0.020818305 -0.0098774341 -0.0054174851 -0.047159996 -515.37084 0 1274200 -515.37084 -515.37084 3.7697865e-06 0.00024558723 -0.00014903701 -8.5240864e-05 -515.37084 0 1274300 -515.37084 -515.37084 7.2321973e-08 -1.6528044e-06 -1.9141289e-06 3.7838992e-06 -515.37084 0 1274400 -515.37084 -515.37084 -6.0766599e-09 1.7180107e-09 3.68586e-09 -2.363385e-08 -515.37084 0 1274464 -515.37084 -515.37084 6.2810245e-09 5.6015955e-09 2.9727753e-09 1.0268703e-08 -515.37084 0 Loop time of 1.33852 on 1 procs for 768 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.369760318 -515.370835968 -515.370835968 Force two-norm initial, final = 0.471316 2.00798e-11 Force max component initial, final = 0.335599 8.11625e-12 Final line search alpha, max atom move = 1 8.11625e-12 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1663 | 1.1663 | 1.1663 | 0.0 | 87.13 Neigh | 0.043625 | 0.043625 | 0.043625 | 0.0 | 3.26 Comm | 0.032408 | 0.032408 | 0.032408 | 0.0 | 2.42 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00087523 | 0.00087523 | 0.00087523 | 0.0 | 0.07 Other | | 0.09516 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27970 ave 27970 max 27970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27970 Ave neighs/atom = 241.121 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 : 1274464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274464 -515.46599 -515.46599 -119.85326 377.13814 -278.68729 -458.01063 -515.46599 0 1274500 -515.46702 -515.46702 22.341121 0.62441095 31.338037 35.060915 -515.46702 0 1274600 -515.4671 -515.4671 1.3647946 -3.5051711 3.2616124 4.3379426 -515.4671 0 1274700 -515.4671 -515.4671 0.91412567 1.0648774 -0.16659627 1.8440959 -515.4671 0 1274800 -515.4671 -515.4671 -0.0045638026 -0.15381556 0.030812914 0.10931124 -515.4671 0 1274817 -515.4671 -515.4671 0.0065798379 0.13640008 0.012998368 -0.12965894 -515.4671 0 Loop time of 0.662037 on 1 procs for 353 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.465991783 -515.467103383 -515.467103383 Force two-norm initial, final = 0.538039 0.000150898 Force max component initial, final = 0.361938 0.000107754 Final line search alpha, max atom move = 1 0.000107754 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53849 | 0.53849 | 0.53849 | 0.0 | 81.34 Neigh | 0.06109 | 0.06109 | 0.06109 | 0.0 | 9.23 Comm | 0.017582 | 0.017582 | 0.017582 | 0.0 | 2.66 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.06 Other | | 0.04434 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27986 ave 27986 max 27986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27986 Ave neighs/atom = 241.259 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 : 1274817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274817 -515.5577 -515.5577 -97.551891 447.98856 -298.21489 -442.42934 -515.5577 0 1274900 -515.55864 -515.55864 -2.6034694 -8.8608812 -4.4687012 5.5191742 -515.55864 0 1275000 -515.55865 -515.55865 0.9532028 -0.053543295 1.464005 1.4491467 -515.55865 0 1275100 -515.55865 -515.55865 0.3059308 0.28592968 0.099178457 0.53268426 -515.55865 0 1275200 -515.55865 -515.55865 -0.00023722991 0.0081542345 -0.0036254512 -0.005240473 -515.55865 0 1275300 -515.55865 -515.55865 6.5605687e-06 0.0002932735 -0.0002770794 3.4876096e-06 -515.55865 0 1275400 -515.55865 -515.55865 1.949277e-07 1.1685372e-06 5.8402921e-07 -1.1677834e-06 -515.55865 0 1275420 -515.55865 -515.55865 -1.2473092e-08 -6.7128095e-09 -1.4552151e-08 -1.6154314e-08 -515.55865 0 Loop time of 1.08932 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 = -515.557704176 -515.558652916 -515.558652916 Force two-norm initial, final = 0.565888 3.33097e-11 Force max component initial, final = 0.35397 1.27651e-11 Final line search alpha, max atom move = 1 1.27651e-11 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94741 | 0.94741 | 0.94741 | 0.0 | 86.97 Neigh | 0.035797 | 0.035797 | 0.035797 | 0.0 | 3.29 Comm | 0.026288 | 0.026288 | 0.026288 | 0.0 | 2.41 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.06 Other | | 0.07897 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28014 ave 28014 max 28014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28014 Ave neighs/atom = 241.5 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 : 1275420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275420 -515.63471 -515.63471 -65.401613 481.70729 -301.55224 -376.35989 -515.63471 0 1275500 -515.63534 -515.63534 10.690566 -11.977104 29.651887 14.396913 -515.63534 0 1275600 -515.63535 -515.63535 -0.64550082 -0.50142097 0.56519094 -2.0002724 -515.63535 0 1275700 -515.63535 -515.63535 0.58694019 0.81632661 -0.067150726 1.0116447 -515.63535 0 1275800 -515.63535 -515.63535 -0.34221992 -0.22086102 -0.46979256 -0.33600619 -515.63535 0 1275900 -515.63535 -515.63535 -0.0012346884 -0.013589413 -0.0013351631 0.011220511 -515.63535 0 1276000 -515.63535 -515.63535 -0.0010038204 -0.00016303566 -0.0013309467 -0.0015174788 -515.63535 0 1276073 -515.63535 -515.63535 -2.4078956e-05 -0.00023765371 -6.0001832e-05 0.00022541868 -515.63535 0 Loop time of 1.1525 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 = -515.634705648 -515.635348944 -515.635348944 Force two-norm initial, final = 0.548415 6.15213e-07 Force max component initial, final = 0.38057 1.87696e-07 Final line search alpha, max atom move = 1 1.87696e-07 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0184 | 1.0184 | 1.0184 | 0.0 | 88.36 Neigh | 0.022027 | 0.022027 | 0.022027 | 0.0 | 1.91 Comm | 0.027256 | 0.027256 | 0.027256 | 0.0 | 2.36 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.07 Other | | 0.08394 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27981 ave 27981 max 27981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27981 Ave neighs/atom = 241.216 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 : 1276073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276073 -515.68694 -515.68694 -27.839319 468.25202 -287.08421 -264.68577 -515.68694 0 1276100 -515.68723 -515.68723 -4.8826553 -23.206621 8.7586704 -0.20001576 -515.68723 0 1276200 -515.68725 -515.68725 0.19613645 0.20646825 0.33114876 0.050792333 -515.68725 0 1276300 -515.68725 -515.68725 0.073096539 0.16973682 0.15190791 -0.10235511 -515.68725 0 1276400 -515.68725 -515.68725 0.0044004763 0.00029854607 0.010428651 0.0024742318 -515.68725 0 1276496 -515.68725 -515.68725 5.9074225e-08 -7.2841677e-07 8.8434999e-07 2.1289458e-08 -515.68725 0 Loop time of 0.729642 on 1 procs for 423 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.686944487 -515.687252007 -515.687252007 Force two-norm initial, final = 0.486004 1.44013e-09 Force max component initial, final = 0.369911 6.98702e-10 Final line search alpha, max atom move = 1 6.98702e-10 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63948 | 0.63948 | 0.63948 | 0.0 | 87.64 Neigh | 0.020533 | 0.020533 | 0.020533 | 0.0 | 2.81 Comm | 0.017326 | 0.017326 | 0.017326 | 0.0 | 2.37 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Modify | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.07 Other | | 0.05174 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27977 ave 27977 max 27977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27977 Ave neighs/atom = 241.181 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 : 1276496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276496 -515.7057 -515.7057 11.111141 404.44344 -255.10717 -116.00284 -515.7057 0 1276500 -515.70576 -515.70576 52.225327 140.49044 87.197996 -71.012458 -515.70576 0 1276600 -515.70578 -515.70578 1.2741505 -0.47602643 2.6056886 1.6927893 -515.70578 0 1276700 -515.70578 -515.70578 1.0681368 0.65232851 -0.3238949 2.8759767 -515.70578 0 1276800 -515.70578 -515.70578 0.1608375 -0.074103765 0.14469352 0.41192276 -515.70578 0 1276900 -515.70578 -515.70578 -0.05934707 -0.17773315 0.25315993 -0.25346799 -515.70578 0 1277000 -515.70578 -515.70578 -0.0006042547 -0.0015603042 0.0021957717 -0.0024482316 -515.70578 0 1277100 -515.70578 -515.70578 -0.00016099615 -0.00026922938 -3.2521225e-05 -0.00018123784 -515.70578 0 1277200 -515.70578 -515.70578 1.6620634e-08 -1.540124e-06 -9.7805716e-07 2.568043e-06 -515.70578 0 1277300 -515.70578 -515.70578 -2.4836239e-08 -4.500386e-09 -9.0626027e-09 -6.0945727e-08 -515.70578 0 1277312 -515.70578 -515.70578 -2.8264566e-08 -4.1624107e-08 -2.2601273e-08 -2.0568317e-08 -515.70578 0 Loop time of 1.41433 on 1 procs for 816 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.70570232 -515.705782893 -515.705782893 Force two-norm initial, final = 0.389264 4.38167e-11 Force max component initial, final = 0.31949 3.28744e-11 Final line search alpha, max atom move = 1 3.28744e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2553 | 1.2553 | 1.2553 | 0.0 | 88.76 Neigh | 0.021737 | 0.021737 | 0.021737 | 0.0 | 1.54 Comm | 0.032961 | 0.032961 | 0.032961 | 0.0 | 2.33 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.02 Modify | 0.0009563 | 0.0009563 | 0.0009563 | 0.0 | 0.07 Other | | 0.1031 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27969 ave 27969 max 27969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27969 Ave neighs/atom = 241.112 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 : 1277312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277312 -515.68474 -515.68474 48.217909 295.38372 -208.94747 58.217476 -515.68474 0 1277400 -515.68483 -515.68483 -4.0187912 -4.6000746 -2.7065276 -4.7497712 -515.68483 0 1277500 -515.68483 -515.68483 1.35057 2.0210976 1.1871361 0.84347632 -515.68483 0 1277600 -515.68483 -515.68483 1.2251765 1.5297014 1.1294406 1.0163874 -515.68483 0 1277700 -515.68483 -515.68483 0.0028462848 -0.054974785 0.041309498 0.022204141 -515.68483 0 1277800 -515.68483 -515.68483 0.0041853845 0.01016108 -0.0068114062 0.0092064798 -515.68483 0 1277874 -515.68483 -515.68483 6.7131993e-06 0.0002958092 -7.0316603e-05 -0.000205353 -515.68483 0 Loop time of 0.960784 on 1 procs for 562 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.684737391 -515.684828173 -515.684828173 Force two-norm initial, final = 0.292887 3.03375e-07 Force max component initial, final = 0.233337 2.33652e-07 Final line search alpha, max atom move = 1 2.33652e-07 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86219 | 0.86219 | 0.86219 | 0.0 | 89.74 Neigh | 0.0049894 | 0.0049894 | 0.0049894 | 0.0 | 0.52 Comm | 0.02223 | 0.02223 | 0.02223 | 0.0 | 2.31 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.07 Other | | 0.07056 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27946 ave 27946 max 27946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27946 Ave neighs/atom = 240.914 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 : 1277874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277874 -515.62123 -515.62123 80.123469 152.10753 -156.77239 245.03527 -515.62123 0 1277900 -515.62162 -515.62162 27.529636 21.723644 -21.69104 82.556303 -515.62162 0 1278000 -515.62165 -515.62165 1.3145381 0.27981584 2.2988753 1.3649232 -515.62165 0 1278100 -515.62165 -515.62165 1.0093447 0.80645487 2.1267506 0.094828623 -515.62165 0 1278200 -515.62165 -515.62165 0.76382991 0.65340565 0.92176345 0.71632062 -515.62165 0 1278300 -515.62165 -515.62165 -0.06614989 -0.10667736 -0.01259134 -0.079180975 -515.62165 0 1278400 -515.62165 -515.62165 -0.00051045581 0.00062211174 0.00059030579 -0.002743785 -515.62165 0 1278432 -515.62165 -515.62165 -0.00011392392 0.00022723919 -0.00068324759 0.00011423665 -515.62165 0 Loop time of 1.0197 on 1 procs for 558 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.621226934 -515.621649232 -515.621649232 Force two-norm initial, final = 0.278244 1.00359e-06 Force max component initial, final = 0.193571 5.39822e-07 Final line search alpha, max atom move = 1 5.39822e-07 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90429 | 0.90429 | 0.90429 | 0.0 | 88.68 Neigh | 0.014624 | 0.014624 | 0.014624 | 0.0 | 1.43 Comm | 0.024552 | 0.024552 | 0.024552 | 0.0 | 2.41 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.08 Other | | 0.07528 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27944 ave 27944 max 27944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27944 Ave neighs/atom = 240.897 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 : 1278432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278432 -515.51631 -515.51631 109.73563 -2.9864376 -102.94258 435.1359 -515.51631 0 1278500 -515.5174 -515.5174 2.077257 9.497898 2.9659147 -6.2320417 -515.5174 0 1278600 -515.51741 -515.51741 0.030383877 0.42396659 0.2653719 -0.59818686 -515.51741 0 1278700 -515.51741 -515.51741 0.0046589602 -0.21064029 -0.097339172 0.32195635 -515.51741 0 1278800 -515.51741 -515.51741 0.019342843 -0.13341172 0.25467574 -0.063235494 -515.51741 0 1278900 -515.51741 -515.51741 0.016571255 0.033534479 -0.016267499 0.032446784 -515.51741 0 1279000 -515.51741 -515.51741 0.0011222365 0.002623175 -0.0012064347 0.0019499692 -515.51741 0 1279100 -515.51741 -515.51741 7.5211073e-05 6.8251428e-05 7.6707114e-05 8.0674678e-05 -515.51741 0 1279172 -515.51741 -515.51741 4.6007609e-06 2.4615763e-06 6.7723107e-06 4.5683957e-06 -515.51741 0 Loop time of 1.28086 on 1 procs for 740 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.516309485 -515.51741201 -515.51741201 Force two-norm initial, final = 0.386868 8.82966e-09 Force max component initial, final = 0.34377 5.35103e-09 Final line search alpha, max atom move = 1 5.35103e-09 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1276 | 1.1276 | 1.1276 | 0.0 | 88.04 Neigh | 0.029331 | 0.029331 | 0.029331 | 0.0 | 2.29 Comm | 0.030607 | 0.030607 | 0.030607 | 0.0 | 2.39 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00087237 | 0.00087237 | 0.00087237 | 0.0 | 0.07 Other | | 0.09225 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27936 ave 27936 max 27936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27936 Ave neighs/atom = 240.828 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 : 1279172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279172 -515.3751 -515.3751 142.79222 -142.86703 -49.660109 620.90379 -515.3751 0 1279200 -515.37705 -515.37705 -15.520941 81.054135 5.8256963 -133.44265 -515.37705 0 1279300 -515.37721 -515.37721 3.4690281 5.1644621 -0.10954304 5.3521653 -515.37721 0 1279400 -515.37721 -515.37721 -3.3286906 -1.6737752 -5.1253437 -3.1869529 -515.37721 0 1279500 -515.37721 -515.37721 0.58281301 0.40039656 0.64390782 0.70413464 -515.37721 0 1279600 -515.37721 -515.37721 -0.039160069 -0.0029287282 -0.079852208 -0.034699271 -515.37721 0 1279700 -515.37721 -515.37721 -3.5841443e-05 -0.00078102785 -7.682146e-05 0.00075032498 -515.37721 0 1279732 -515.37721 -515.37721 -1.2132499e-06 -0.00017793283 3.65235e-05 0.00013776959 -515.37721 0 Loop time of 0.945052 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 = -515.375103417 -515.377206932 -515.377206932 Force two-norm initial, final = 0.547159 2.26608e-07 Force max component initial, final = 0.490588 1.4063e-07 Final line search alpha, max atom move = 1 1.4063e-07 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83401 | 0.83401 | 0.83401 | 0.0 | 88.25 Neigh | 0.020491 | 0.020491 | 0.020491 | 0.0 | 2.17 Comm | 0.022434 | 0.022434 | 0.022434 | 0.0 | 2.37 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.07 Other | | 0.06733 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27936 ave 27936 max 27936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27936 Ave neighs/atom = 240.828 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1279732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279732 -515.20624 -515.20624 181.19206 -245.61322 -0.56776075 789.75717 -515.20624 0 1279800 -515.20948 -515.20948 -4.6918155 -12.458862 -14.811414 13.19483 -515.20948 0 1279900 -515.20956 -515.20956 2.488493 0.4392174 3.5396286 3.4866331 -515.20956 0 1280000 -515.20956 -515.20956 2.1566889 2.1387783 1.0032633 3.3280252 -515.20956 0 1280100 -515.20956 -515.20956 1.5099017 -2.2307661 3.286887 3.4735842 -515.20956 0 1280200 -515.20956 -515.20956 0.43938405 0.24921937 0.84700586 0.22192694 -515.20956 0 1280300 -515.20956 -515.20956 0.0019880415 -0.011335875 0.032373917 -0.015073917 -515.20956 0 1280400 -515.20956 -515.20956 -0.00082719365 -0.0015323317 -0.00036424043 -0.00058500882 -515.20956 0 1280500 -515.20956 -515.20956 8.2898218e-08 1.2340336e-07 8.5884439e-08 3.9406853e-08 -515.20956 0 1280504 -515.20956 -515.20956 2.4839918e-06 2.8334642e-06 2.6471901e-06 1.9713211e-06 -515.20956 0 Loop time of 1.36764 on 1 procs for 772 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.206238371 -515.209560729 -515.209560729 Force two-norm initial, final = 0.702071 3.45563e-09 Force max component initial, final = 0.624105 2.24007e-09 Final line search alpha, max atom move = 1 2.24007e-09 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1891 | 1.1891 | 1.1891 | 0.0 | 86.94 Neigh | 0.045747 | 0.045747 | 0.045747 | 0.0 | 3.34 Comm | 0.033024 | 0.033024 | 0.033024 | 0.0 | 2.41 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.02 Modify | 0.00098705 | 0.00098705 | 0.00098705 | 0.0 | 0.07 Other | | 0.09861 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27936 ave 27936 max 27936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27936 Ave neighs/atom = 240.828 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 : 1280504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280504 -515.02091 -515.02091 226.07114 -294.69996 41.162182 931.7512 -515.02091 0 1280600 -515.02549 -515.02549 19.16854 148.9945 -40.076853 -51.412027 -515.02549 0 1280700 -515.02552 -515.02552 0.64237545 -0.29429143 1.0871833 1.1342345 -515.02552 0 1280800 -515.02552 -515.02552 0.27058551 0.38968539 -0.097991486 0.52006262 -515.02552 0 1280900 -515.02552 -515.02552 -0.34988411 -0.3086253 -0.36861733 -0.37240969 -515.02552 0 1281000 -515.02552 -515.02552 0.0018361228 -0.0089156977 0.0039359296 0.010488137 -515.02552 0 1281100 -515.02552 -515.02552 -1.4891497e-05 1.478496e-05 7.3070743e-06 -6.6766525e-05 -515.02552 0 1281141 -515.02552 -515.02552 1.6227183e-07 -9.9740484e-07 2.0086268e-06 -5.2440642e-07 -515.02552 0 Loop time of 1.13494 on 1 procs for 637 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.020909738 -515.02552055 -515.02552055 Force two-norm initial, final = 0.82618 3.47488e-09 Force max component initial, final = 0.736487 1.58804e-09 Final line search alpha, max atom move = 1 1.58804e-09 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9617 | 0.9617 | 0.9617 | 0.0 | 84.74 Neigh | 0.064053 | 0.064053 | 0.064053 | 0.0 | 5.64 Comm | 0.028478 | 0.028478 | 0.028478 | 0.0 | 2.51 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.01 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.06 Other | | 0.07985 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27936 ave 27936 max 27936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27936 Ave neighs/atom = 240.828 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 : 1281141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281141 -514.83177 -514.83177 280.69282 -278.02207 75.018156 1045.0824 -514.83177 0 1281200 -514.83745 -514.83745 -23.816324 108.29959 0.25413407 -180.00269 -514.83745 0 1281300 -514.83759 -514.83759 -5.1407581 -5.8486762 -18.193059 8.619461 -514.83759 0 1281400 -514.83759 -514.83759 5.8343968 2.2665561 5.8657357 9.3708984 -514.83759 0 1281500 -514.83759 -514.83759 0.15080561 0.79886264 0.85096334 -1.1974091 -514.83759 0 1281600 -514.83759 -514.83759 -0.0031659036 -0.063723037 0.0025801407 0.051645186 -514.83759 0 1281634 -514.83759 -514.83759 0.026935179 0.019130708 0.025177914 0.036496915 -514.83759 0 Loop time of 0.931154 on 1 procs for 493 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.831766332 -514.83759438 -514.83759438 Force two-norm initial, final = 0.912586 4.73384e-05 Force max component initial, final = 0.826327 2.88551e-05 Final line search alpha, max atom move = 1 2.88551e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76944 | 0.76944 | 0.76944 | 0.0 | 82.63 Neigh | 0.072362 | 0.072362 | 0.072362 | 0.0 | 7.77 Comm | 0.024144 | 0.024144 | 0.024144 | 0.0 | 2.59 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.06 Other | | 0.0645 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27916 ave 27916 max 27916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27916 Ave neighs/atom = 240.655 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 : 1281634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281634 -514.65169 -514.65169 338.19973 -200.97002 100.52056 1115.0487 -514.65169 0 1281700 -514.65823 -514.65823 -120.52909 -236.36487 -160.72075 35.498337 -514.65823 0 1281800 -514.65842 -514.65842 1.2584299 0.84970247 -2.5293274 5.4549146 -514.65842 0 1281900 -514.65842 -514.65842 -0.016233644 -0.84234207 -0.088949622 0.88259077 -514.65842 0 1282000 -514.65842 -514.65842 0.0070970399 -0.11265944 0.062692031 0.07125853 -514.65842 0 1282100 -514.65842 -514.65842 -0.00073818241 -0.00086503802 -0.0010788291 -0.00027068012 -514.65842 0 1282120 -514.65842 -514.65842 -6.6149463e-05 -0.00074615608 -0.0013292774 0.0018769851 -514.65842 0 Loop time of 0.912447 on 1 procs for 486 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.651687161 -514.658419317 -514.658419317 Force two-norm initial, final = 0.954953 1.961e-06 Force max component initial, final = 0.882016 1.48467e-06 Final line search alpha, max atom move = 1 1.48467e-06 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76161 | 0.76161 | 0.76161 | 0.0 | 83.47 Neigh | 0.06209 | 0.06209 | 0.06209 | 0.0 | 6.80 Comm | 0.023541 | 0.023541 | 0.023541 | 0.0 | 2.58 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.01 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.07 Other | | 0.06449 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27908 ave 27908 max 27908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27908 Ave neighs/atom = 240.586 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 : 1282120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282120 -514.49191 -514.49191 377.5755 -95.138653 110.27436 1117.5908 -514.49191 0 1282200 -514.49883 -514.49883 3.392513 -22.004975 23.320316 8.8621979 -514.49883 0 1282300 -514.49888 -514.49888 -1.536627 -0.73646274 -0.19080472 -3.6826135 -514.49888 0 1282400 -514.49888 -514.49888 -0.96955482 1.3616148 -0.97433187 -3.2959474 -514.49888 0 1282500 -514.49888 -514.49888 0.04692186 0.16910471 -0.19327527 0.16493614 -514.49888 0 1282600 -514.49888 -514.49888 -0.0045578906 0.073110715 -0.1084626 0.021678215 -514.49888 0 1282700 -514.49888 -514.49888 0.0021246435 0.003196685 0.00047770169 0.0026995437 -514.49888 0 1282800 -514.49888 -514.49888 -2.7255656e-06 1.260683e-05 -1.994862e-05 -8.3490734e-07 -514.49888 0 1282801 -514.49888 -514.49888 -3.1669386e-07 -5.7295434e-06 2.3786151e-06 2.4008467e-06 -514.49888 0 Loop time of 1.19448 on 1 procs for 681 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.491908192 -514.498878579 -514.498878579 Force two-norm initial, final = 0.943825 1.02727e-08 Force max component initial, final = 0.884493 4.53759e-09 Final line search alpha, max atom move = 1 4.53759e-09 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0335 | 1.0335 | 1.0335 | 0.0 | 86.52 Neigh | 0.0452 | 0.0452 | 0.0452 | 0.0 | 3.78 Comm | 0.029071 | 0.029071 | 0.029071 | 0.0 | 2.43 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.06 Other | | 0.0858 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27892 ave 27892 max 27892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27892 Ave neighs/atom = 240.448 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 : 1282801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282801 -514.36011 -514.36011 385.81801 9.5210143 102.56812 1045.3649 -514.36011 0 1282900 -514.36641 -514.36641 -4.6608171 -1.0390497 -15.151212 2.2078102 -514.36641 0 1283000 -514.36645 -514.36645 2.3586211 2.8063765 2.5380963 1.7313906 -514.36645 0 1283100 -514.36645 -514.36645 -0.54421049 -1.1528879 4.2513786 -4.7311221 -514.36645 0 1283200 -514.36645 -514.36645 -0.023217749 -0.024861223 -0.024040174 -0.02075185 -514.36645 0 1283300 -514.36645 -514.36645 2.6467237e-05 5.1281659e-05 5.6399751e-05 -2.8279699e-05 -514.36645 0 1283400 -514.36645 -514.36645 2.2520945e-09 2.459328e-08 3.3879982e-08 -5.1716978e-08 -514.36645 0 1283466 -514.36645 -514.36645 -7.9102013e-10 1.4285715e-08 -1.0358124e-08 -6.3006509e-09 -514.36645 0 Loop time of 1.15964 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 = -514.360105357 -514.366448358 -514.366448358 Force two-norm initial, final = 0.877342 1.68522e-11 Force max component initial, final = 0.827841 1.13204e-11 Final line search alpha, max atom move = 1 1.13204e-11 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98354 | 0.98354 | 0.98354 | 0.0 | 84.81 Neigh | 0.06542 | 0.06542 | 0.06542 | 0.0 | 5.64 Comm | 0.029326 | 0.029326 | 0.029326 | 0.0 | 2.53 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 0.07 Other | | 0.08041 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27842 ave 27842 max 27842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27842 Ave neighs/atom = 240.017 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 : 1283466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283466 -514.25969 -514.25969 358.31602 90.166863 82.034066 902.74714 -514.25969 0 1283500 -514.26411 -514.26411 134.7389 58.802591 256.36632 89.04778 -514.26411 0 1283600 -514.26462 -514.26462 -0.13062777 5.9244376 -4.8748279 -1.4414931 -514.26462 0 1283700 -514.26462 -514.26462 0.13755053 -0.53746457 -2.2908686 3.2409847 -514.26462 0 1283800 -514.26462 -514.26462 0.57913056 1.3003226 1.8617389 -1.4246698 -514.26462 0 1283900 -514.26462 -514.26462 -0.023832129 -0.047763371 -0.041014233 0.017281218 -514.26462 0 1284000 -514.26462 -514.26462 1.3891828e-05 0.00051538403 0.00013010666 -0.00060381521 -514.26462 0 1284059 -514.26462 -514.26462 -0.00015438881 -9.2285507e-05 -0.00022005455 -0.00015082637 -514.26462 0 Loop time of 1.07917 on 1 procs for 593 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.259692715 -514.264618994 -514.264618994 Force two-norm initial, final = 0.758672 2.24949e-07 Force max component initial, final = 0.715369 1.74485e-07 Final line search alpha, max atom move = 1 1.74485e-07 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91791 | 0.91791 | 0.91791 | 0.0 | 85.06 Neigh | 0.055601 | 0.055601 | 0.055601 | 0.0 | 5.15 Comm | 0.027215 | 0.027215 | 0.027215 | 0.0 | 2.52 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.07 Other | | 0.07758 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27812 ave 27812 max 27812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27812 Ave neighs/atom = 239.759 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 : 1284059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284059 -514.19045 -514.19045 294.86797 127.36216 56.07981 701.16194 -514.19045 0 1284100 -514.19308 -514.19308 70.050427 65.334375 79.168552 65.648355 -514.19308 0 1284200 -514.19351 -514.19351 -8.6728054 5.0067342 -10.89424 -20.13091 -514.19351 0 1284300 -514.19353 -514.19353 -1.2206467 -0.081445667 0.38874077 -3.9692351 -514.19353 0 1284400 -514.19353 -514.19353 0.011631943 -0.098484857 -0.086939662 0.22032035 -514.19353 0 1284500 -514.19353 -514.19353 -0.015022354 -0.0172769 -0.013727445 -0.014062716 -514.19353 0 1284600 -514.19353 -514.19353 -0.00043602907 -0.00058392745 -0.00053888903 -0.00018527073 -514.19353 0 1284700 -514.19353 -514.19353 -6.1492674e-06 -7.5824735e-06 -4.8603559e-06 -6.0049728e-06 -514.19353 0 1284742 -514.19353 -514.19353 -1.959031e-07 -1.3505147e-06 8.5964124e-07 -9.683582e-08 -514.19353 0 Loop time of 1.20168 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 = -514.190450019 -514.193529237 -514.193529237 Force two-norm initial, final = 0.593586 1.63144e-09 Force max component initial, final = 0.555974 1.07135e-09 Final line search alpha, max atom move = 1 1.07135e-09 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.022 | 1.022 | 1.022 | 0.0 | 85.05 Neigh | 0.06382 | 0.06382 | 0.06382 | 0.0 | 5.31 Comm | 0.03038 | 0.03038 | 0.03038 | 0.0 | 2.53 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.07 Other | | 0.08449 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27784 ave 27784 max 27784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27784 Ave neighs/atom = 239.517 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 : 1284742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284742 -514.15024 -514.15024 201.84911 116.89223 30.960546 457.69455 -514.15024 0 1284800 -514.15151 -514.15151 -5.2467839 -19.177766 7.2050557 -3.7676417 -514.15151 0 1284900 -514.15158 -514.15158 1.1203684 1.0719662 2.5959791 -0.30684016 -514.15158 0 1285000 -514.15158 -514.15158 -0.29785172 -0.42313128 -0.20041126 -0.27001263 -514.15158 0 1285100 -514.15158 -514.15158 0.0090224622 0.011481092 0.0070038533 0.0085824408 -514.15158 0 1285200 -514.15158 -514.15158 -0.00016639094 -0.00034119485 4.6872826e-05 -0.00020485078 -514.15158 0 1285300 -514.15158 -514.15158 9.7299645e-07 -9.7200197e-07 -6.0029244e-07 4.4912838e-06 -514.15158 0 1285400 -514.15158 -514.15158 7.2814254e-09 7.4486707e-09 -1.3120155e-09 1.5707621e-08 -514.15158 0 1285412 -514.15158 -514.15158 -1.1855952e-08 -9.4224032e-09 -1.0909448e-08 -1.5236005e-08 -514.15158 0 Loop time of 1.18746 on 1 procs for 670 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.150240458 -514.151584944 -514.151584944 Force two-norm initial, final = 0.391875 1.79423e-11 Force max component initial, final = 0.363112 1.20882e-11 Final line search alpha, max atom move = 1 1.20882e-11 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0343 | 1.0343 | 1.0343 | 0.0 | 87.10 Neigh | 0.035793 | 0.035793 | 0.035793 | 0.0 | 3.01 Comm | 0.029128 | 0.029128 | 0.029128 | 0.0 | 2.45 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00084734 | 0.00084734 | 0.00084734 | 0.0 | 0.07 Other | | 0.08724 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27782 ave 27782 max 27782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27782 Ave neighs/atom = 239.5 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 : 1285412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285412 -514.13671 -514.13671 84.654106 60.224645 5.5311816 188.20649 -514.13671 0 1285500 -514.13695 -514.13695 -2.7485353 -9.0514084 9.5769373 -8.771135 -514.13695 0 1285600 -514.13695 -514.13695 -0.88526531 -0.98610863 -0.80219094 -0.86749637 -514.13695 0 1285700 -514.13695 -514.13695 -0.24861703 -0.10282875 -0.078010776 -0.56501158 -514.13695 0 1285800 -514.13695 -514.13695 -0.029294225 0.16195937 0.046156467 -0.29599851 -514.13695 0 1285900 -514.13695 -514.13695 0.24769264 0.092661241 0.21134406 0.43907261 -514.13695 0 1285992 -514.13695 -514.13695 0.06044738 0.046995488 0.10632283 0.028023823 -514.13695 0 Loop time of 0.961879 on 1 procs for 580 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.136711956 -514.13695275 -514.13695275 Force two-norm initial, final = 0.163299 9.54492e-05 Force max component initial, final = 0.149368 8.43949e-05 Final line search alpha, max atom move = 1 8.43949e-05 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83863 | 0.83863 | 0.83863 | 0.0 | 87.19 Neigh | 0.031008 | 0.031008 | 0.031008 | 0.0 | 3.22 Comm | 0.023405 | 0.023405 | 0.023405 | 0.0 | 2.43 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.07 Other | | 0.06808 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27760 ave 27760 max 27760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27760 Ave neighs/atom = 239.31 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1285992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285992 -514.14853 -514.14853 -43.468655 -20.593068 -20.727385 -89.085512 -514.14853 0 1286000 -514.1486 -514.1486 58.191886 0.37086719 3.9226566 170.28214 -514.1486 0 1286100 -514.14864 -514.14864 0.27318553 0.11409202 0.22089323 0.48457134 -514.14864 0 1286200 -514.14865 -514.14865 0.96968266 0.98856297 0.93274299 0.98774202 -514.14865 0 1286300 -514.14865 -514.14865 0.020686711 0.15392382 -0.054250391 -0.037613294 -514.14865 0 1286400 -514.14865 -514.14865 -5.7201052e-05 -0.00019441976 -0.00017419696 0.00019701356 -514.14865 0 1286500 -514.14865 -514.14865 -8.5299843e-08 -4.5421096e-07 2.9071952e-07 -9.2408086e-08 -514.14865 0 1286600 -514.14865 -514.14865 -6.1996907e-09 -1.407259e-08 3.0649114e-09 -7.5913934e-09 -514.14865 0 1286627 -514.14865 -514.14865 1.1283603e-07 1.6851689e-07 9.3846077e-08 7.614513e-08 -514.14865 0 Loop time of 1.09224 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 = -514.148533245 -514.148646992 -514.148646992 Force two-norm initial, final = 0.082228 1.65047e-10 Force max component initial, final = 0.070712 1.33751e-10 Final line search alpha, max atom move = 1 1.33751e-10 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9574 | 0.9574 | 0.9574 | 0.0 | 87.66 Neigh | 0.027583 | 0.027583 | 0.027583 | 0.0 | 2.53 Comm | 0.026173 | 0.026173 | 0.026173 | 0.0 | 2.40 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.07 Other | | 0.08018 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27770 ave 27770 max 27770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27770 Ave neighs/atom = 239.397 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1286627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286627 -514.18607 -514.18607 -165.03713 -93.214632 -45.706725 -356.19003 -514.18607 0 1286700 -514.18701 -514.18701 29.519545 21.365011 -14.518538 81.712162 -514.18701 0 1286800 -514.18704 -514.18704 3.5031793 7.9837378 -2.3112682 4.8370682 -514.18704 0 1286900 -514.18704 -514.18704 0.66871746 6.1633204 -0.9897443 -3.1674237 -514.18704 0 1287000 -514.18705 -514.18705 0.28945689 0.18268032 0.37810723 0.30758312 -514.18705 0 1287100 -514.18705 -514.18705 0.033228441 0.016303453 0.05960627 0.0237756 -514.18705 0 1287200 -514.18705 -514.18705 0.0028787791 0.0055484706 0.0030331686 5.4698186e-05 -514.18705 0 1287300 -514.18705 -514.18705 0.0001449265 -0.00013233528 0.00010225621 0.00046485857 -514.18705 0 1287400 -514.18705 -514.18705 2.0110202e-07 6.5057363e-07 1.0796303e-06 -1.1268979e-06 -514.18705 0 1287500 -514.18705 -514.18705 2.0834516e-08 2.7075377e-08 -4.2062922e-08 7.7491094e-08 -514.18705 0 1287563 -514.18705 -514.18705 4.8247888e-09 7.6554036e-09 3.2677258e-09 3.551237e-09 -514.18705 0 Loop time of 1.64401 on 1 procs for 936 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.186069674 -514.187045684 -514.187045684 Force two-norm initial, final = 0.310698 1.10526e-11 Force max component initial, final = 0.282704 6.07451e-12 Final line search alpha, max atom move = 1 6.07451e-12 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4313 | 1.4313 | 1.4313 | 0.0 | 87.06 Neigh | 0.050184 | 0.050184 | 0.050184 | 0.0 | 3.05 Comm | 0.040439 | 0.040439 | 0.040439 | 0.0 | 2.46 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.001097 | 0.001097 | 0.001097 | 0.0 | 0.07 Other | | 0.1208 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27812 ave 27812 max 27812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27812 Ave neighs/atom = 239.759 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 : 1287563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287563 -514.25098 -514.25098 -267.86254 -131.07913 -68.680686 -603.82779 -514.25098 0 1287600 -514.25319 -514.25319 -9.1132452 -14.505047 -11.986433 -0.84825551 -514.25319 0 1287700 -514.25353 -514.25353 -4.8837549 -3.1499258 -7.0661353 -4.4352037 -514.25353 0 1287800 -514.25353 -514.25353 -2.1323111 -2.6088457 -5.2201493 1.4320615 -514.25353 0 1287900 -514.25353 -514.25353 -3.6977932 -4.1161426 -4.8358049 -2.141432 -514.25353 0 1288000 -514.25353 -514.25353 1.6826225 0.96329603 2.3227925 1.7617789 -514.25353 0 1288100 -514.25353 -514.25353 0.095754756 0.24682534 0.16688256 -0.12644363 -514.25353 0 1288200 -514.25353 -514.25353 0.031541454 -0.0060257679 0.013719974 0.086930157 -514.25353 0 1288300 -514.25353 -514.25353 0.0017937309 -0.013806389 0.014569552 0.0046180303 -514.25353 0 1288389 -514.25353 -514.25353 -0.0012063092 -0.0015282043 -0.0029595962 0.00086887299 -514.25353 0 Loop time of 1.4284 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 = -514.250979631 -514.253534698 -514.253534698 Force two-norm initial, final = 0.519212 3.23919e-06 Force max component initial, final = 0.479109 2.34723e-06 Final line search alpha, max atom move = 1 2.34723e-06 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2458 | 1.2458 | 1.2458 | 0.0 | 87.22 Neigh | 0.043596 | 0.043596 | 0.043596 | 0.0 | 3.05 Comm | 0.03469 | 0.03469 | 0.03469 | 0.0 | 2.43 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.02 Modify | 0.00094557 | 0.00094557 | 0.00094557 | 0.0 | 0.07 Other | | 0.1032 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27846 ave 27846 max 27846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27846 Ave neighs/atom = 240.052 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 : 1288389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288389 -514.34532 -514.34532 -352.0407 -129.73447 -92.539039 -833.84859 -514.34532 0 1288400 -514.34816 -514.34816 60.882876 69.043083 67.919086 45.68646 -514.34816 0 1288500 -514.34977 -514.34977 -44.582127 -34.860829 -41.068961 -57.816592 -514.34977 0 1288600 -514.34982 -514.34982 -1.6990325 -0.28358645 -1.9919888 -2.8215224 -514.34982 0 1288700 -514.34982 -514.34982 -1.5273508 -1.5367557 -1.9191279 -1.1261688 -514.34982 0 1288800 -514.34982 -514.34982 -0.53100444 -0.73404461 -0.33466801 -0.52430071 -514.34982 0 1288900 -514.34982 -514.34982 -0.36310045 -0.68927673 -0.087928563 -0.31209607 -514.34982 0 1289000 -514.34982 -514.34982 0.030776576 0.15622976 -0.11749644 0.053596408 -514.34982 0 1289100 -514.34982 -514.34982 0.0071437036 0.0061289241 0.0053574503 0.0099447364 -514.34982 0 1289200 -514.34982 -514.34982 0.0014814045 -0.00062483295 0.00026889936 0.004800147 -514.34982 0 1289300 -514.34982 -514.34982 2.2127348e-05 2.2524057e-05 2.6587835e-05 1.7270152e-05 -514.34982 0 1289390 -514.34982 -514.34982 1.8700099e-07 3.3231085e-06 1.7670838e-06 -4.5291893e-06 -514.34982 0 Loop time of 1.72864 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 = -514.345321637 -514.34982313 -514.34982313 Force two-norm initial, final = 0.708211 4.68554e-09 Force max component initial, final = 0.661312 3.59173e-09 Final line search alpha, max atom move = 1 3.59173e-09 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4929 | 1.4929 | 1.4929 | 0.0 | 86.36 Neigh | 0.068148 | 0.068148 | 0.068148 | 0.0 | 3.94 Comm | 0.042504 | 0.042504 | 0.042504 | 0.0 | 2.46 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.001152 | 0.001152 | 0.001152 | 0.0 | 0.07 Other | | 0.1237 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27868 ave 27868 max 27868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27868 Ave neighs/atom = 240.241 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 : 1289390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289390 -514.47051 -514.47051 -414.26199 -92.18067 -114.2066 -1036.3987 -514.47051 0 1289400 -514.47462 -514.47462 -50.165001 85.955925 -24.154445 -212.29648 -514.47462 0 1289500 -514.4767 -514.4767 27.760856 21.760706 74.006755 -12.484894 -514.4767 0 1289600 -514.47686 -514.47686 -4.2450116 -16.140786 8.1562191 -4.750468 -514.47686 0 1289700 -514.47687 -514.47687 -6.6955805 -14.632417 -3.0149887 -2.4393354 -514.47687 0 1289800 -514.47687 -514.47687 0.73598611 1.8888821 -2.9113796 3.2304558 -514.47687 0 1289900 -514.47687 -514.47687 0.0053107964 0.0066872512 0.0087843912 0.00046074668 -514.47687 0 1290000 -514.47687 -514.47687 0.0003102939 -0.00011320297 -0.00018591402 0.0012299987 -514.47687 0 1290100 -514.47687 -514.47687 1.8780571e-06 2.5912362e-06 2.4814844e-06 5.6145073e-07 -514.47687 0 1290114 -514.47687 -514.47687 8.9102727e-08 -1.6524805e-06 -2.9501744e-06 4.869963e-06 -514.47687 0 Loop time of 1.32636 on 1 procs for 724 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.470509289 -514.476873205 -514.476873205 Force two-norm initial, final = 0.87223 4.90874e-09 Force max component initial, final = 0.821467 3.85976e-09 Final line search alpha, max atom move = 1 3.85976e-09 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0884 | 1.0884 | 1.0884 | 0.0 | 82.06 Neigh | 0.11135 | 0.11135 | 0.11135 | 0.0 | 8.40 Comm | 0.035157 | 0.035157 | 0.035157 | 0.0 | 2.65 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.06 Other | | 0.09043 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27902 ave 27902 max 27902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27902 Ave neighs/atom = 240.534 Neighbor list builds = 168 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 : 1290114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290114 -514.62547 -514.62547 -445.15028 -20.935941 -126.59996 -1187.9149 -514.62547 0 1290200 -514.63302 -514.63302 -132.24382 -110.81821 -131.94875 -153.96449 -514.63302 0 1290300 -514.63308 -514.63308 5.8326269 4.599524 4.0514532 8.8469036 -514.63308 0 1290400 -514.63308 -514.63308 -1.2393593 -6.2162471 0.51259253 1.9855767 -514.63308 0 1290500 -514.63308 -514.63308 -0.032523552 -0.093465779 0.57190043 -0.57600531 -514.63308 0 1290600 -514.63308 -514.63308 -0.10068604 -0.16001751 -0.2241405 0.082099877 -514.63308 0 1290700 -514.63308 -514.63308 0.0017051215 0.024228896 0.058270242 -0.077383774 -514.63308 0 1290800 -514.63308 -514.63308 -0.020314518 -0.044009705 -0.034262903 0.017329053 -514.63308 0 1290900 -514.63308 -514.63308 1.0972831e-05 5.8375667e-05 -3.3683818e-05 8.2266426e-06 -514.63308 0 1291000 -514.63308 -514.63308 -9.0086853e-08 -2.9636433e-06 1.7456878e-06 9.4769495e-07 -514.63308 0 1291100 -514.63308 -514.63308 2.0884852e-09 -4.1447053e-09 3.5185652e-09 6.8915956e-09 -514.63308 0 1291114 -514.63308 -514.63308 -1.0306608e-08 -5.9389902e-10 1.7235949e-08 -4.7561874e-08 -514.63308 0 Loop time of 1.75857 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 = -514.625466398 -514.633079485 -514.633079485 Force two-norm initial, final = 0.99464 4.07104e-11 Force max component initial, final = 0.940944 3.76726e-11 Final line search alpha, max atom move = 1 3.76726e-11 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5316 | 1.5316 | 1.5316 | 0.0 | 87.09 Neigh | 0.053609 | 0.053609 | 0.053609 | 0.0 | 3.05 Comm | 0.04303 | 0.04303 | 0.04303 | 0.0 | 2.45 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.0012045 | 0.0012045 | 0.0012045 | 0.0 | 0.07 Other | | 0.1289 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27914 ave 27914 max 27914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27914 Ave neighs/atom = 240.638 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 : 1291114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291114 -514.80502 -514.80502 -438.5345 74.83393 -123.52228 -1266.9152 -514.80502 0 1291200 -514.81279 -514.81279 21.574277 36.51833 -35.148922 63.353422 -514.81279 0 1291300 -514.81292 -514.81292 -2.2615682 -2.281677 -2.4316501 -2.0713774 -514.81292 0 1291400 -514.81292 -514.81292 0.91567666 1.0125556 0.050709756 1.6837646 -514.81292 0 1291500 -514.81292 -514.81292 -0.031899159 0.020530562 -0.034995841 -0.081232199 -514.81292 0 1291600 -514.81292 -514.81292 0.00028835419 0.00059707315 -0.0017956597 0.0020636491 -514.81292 0 1291700 -514.81292 -514.81292 0.00063507371 0.00036314678 0.0010580621 0.00048401225 -514.81292 0 1291800 -514.81292 -514.81292 2.0004831e-05 3.0829866e-05 1.2221316e-05 1.696331e-05 -514.81292 0 1291900 -514.81292 -514.81292 4.6438114e-09 2.3298226e-08 -2.0592081e-08 1.1225289e-08 -514.81292 0 1291975 -514.81292 -514.81292 -1.1876356e-08 -4.6958722e-08 -1.9660815e-08 3.0990468e-08 -514.81292 0 Loop time of 1.53059 on 1 procs for 861 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.80502452 -514.81292471 -514.81292471 Force two-norm initial, final = 1.06061 4.73759e-11 Force max component initial, final = 1.00286 3.71455e-11 Final line search alpha, max atom move = 1 3.71455e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3161 | 1.3161 | 1.3161 | 0.0 | 85.99 Neigh | 0.064651 | 0.064651 | 0.064651 | 0.0 | 4.22 Comm | 0.037946 | 0.037946 | 0.037946 | 0.0 | 2.48 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.02 Modify | 0.00096512 | 0.00096512 | 0.00096512 | 0.0 | 0.06 Other | | 0.1107 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27922 ave 27922 max 27922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27922 Ave neighs/atom = 240.707 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 : 1291975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291975 -514.99961 -514.99961 -398.78365 170.49514 -102.87212 -1263.974 -514.99961 0 1292000 -515.00594 -515.00594 155.091 -50.867654 128.40601 387.73463 -515.00594 0 1292100 -515.00683 -515.00683 -18.446211 -37.035175 -23.834308 5.5308499 -515.00683 0 1292200 -515.00686 -515.00686 -0.9337053 -4.653745 -0.031317015 1.8839461 -515.00686 0 1292300 -515.00686 -515.00686 -0.019227604 0.0047957072 0.017072203 -0.079550723 -515.00686 0 1292327 -515.00686 -515.00686 0.12140551 0.19881529 0.15374109 0.011660151 -515.00686 0 Loop time of 0.661694 on 1 procs for 352 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.999614108 -515.006856017 -515.006856017 Force two-norm initial, final = 1.06359 0.000218376 Force max component initial, final = 0.999937 0.00015718 Final line search alpha, max atom move = 1 0.00015718 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54711 | 0.54711 | 0.54711 | 0.0 | 82.68 Neigh | 0.050657 | 0.050657 | 0.050657 | 0.0 | 7.66 Comm | 0.017163 | 0.017163 | 0.017163 | 0.0 | 2.59 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.06 Other | | 0.04626 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27930 ave 27930 max 27930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27930 Ave neighs/atom = 240.776 Neighbor list builds = 71 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1292327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292327 -515.19657 -515.19657 -343.97412 229.14464 -71.557267 -1189.5097 -515.19657 0 1292400 -515.20218 -515.20218 -1.0270171 -45.331565 113.82784 -71.577326 -515.20218 0 1292500 -515.20253 -515.20253 2.6442471 -3.473703 41.678096 -30.271652 -515.20253 0 1292600 -515.20254 -515.20254 -1.2038707 2.4865722 -5.4759152 -0.62226897 -515.20254 0 1292700 -515.20255 -515.20255 -1.6995652 0.30331465 -3.3640891 -2.0379212 -515.20255 0 1292800 -515.20255 -515.20255 -1.0765496 -1.8604296 -1.5527378 0.18351868 -515.20255 0 1292900 -515.20255 -515.20255 -0.034765435 -0.068342996 -0.02700275 -0.0089505597 -515.20255 0 1293000 -515.20255 -515.20255 -0.018457959 0.00035354989 -0.010365062 -0.045362365 -515.20255 0 1293098 -515.20255 -515.20255 0.00019687573 0.00038012988 3.1220713e-05 0.00017927659 -515.20255 0 Loop time of 1.37984 on 1 procs for 771 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.196567299 -515.202547198 -515.202547198 Force two-norm initial, final = 1.00814 3.34303e-07 Force max component initial, final = 0.940561 3.00395e-07 Final line search alpha, max atom move = 1 3.00395e-07 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1429 | 1.1429 | 1.1429 | 0.0 | 82.83 Neigh | 0.10472 | 0.10472 | 0.10472 | 0.0 | 7.59 Comm | 0.036403 | 0.036403 | 0.036403 | 0.0 | 2.64 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.00088859 | 0.00088859 | 0.00088859 | 0.0 | 0.06 Other | | 0.09473 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27932 ave 27932 max 27932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27932 Ave neighs/atom = 240.793 Neighbor list builds = 154 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 : 1293098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293098 -515.38232 -515.38232 -288.17502 230.60159 -33.427322 -1061.6993 -515.38232 0 1293100 -515.38256 -515.38256 -166.19971 -270.15914 -240.22833 11.788338 -515.38256 0 1293200 -515.38676 -515.38676 -11.270453 -33.828646 0.92971197 -0.91242551 -515.38676 0 1293300 -515.3868 -515.3868 -1.3274305 -1.5062701 -1.2206891 -1.2553323 -515.3868 0 1293400 -515.3868 -515.3868 -0.029758699 0.54354301 -0.7413274 0.1085083 -515.3868 0 1293500 -515.3868 -515.3868 0.029858149 -0.013164837 0.11598366 -0.013244379 -515.3868 0 1293596 -515.3868 -515.3868 0.0027116123 0.0031116275 0.00051795999 0.0045052495 -515.3868 0 Loop time of 0.897643 on 1 procs for 498 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.382323651 -515.386803511 -515.386803511 Force two-norm initial, final = 0.902714 4.36116e-06 Force max component initial, final = 0.839173 3.56151e-06 Final line search alpha, max atom move = 1 3.56151e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73847 | 0.73847 | 0.73847 | 0.0 | 82.27 Neigh | 0.073126 | 0.073126 | 0.073126 | 0.0 | 8.15 Comm | 0.023781 | 0.023781 | 0.023781 | 0.0 | 2.65 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.07 Other | | 0.06155 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27920 ave 27920 max 27920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27920 Ave neighs/atom = 240.69 Neighbor list builds = 107 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 : 1293596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293596 -515.5442 -515.5442 -235.01543 174.10892 12.689777 -891.84499 -515.5442 0 1293600 -515.54605 -515.54605 23.531958 -26.641081 430.3983 -333.16135 -515.54605 0 1293700 -515.54717 -515.54717 12.092033 9.1413402 31.604307 -4.4695467 -515.54717 0 1293800 -515.54719 -515.54719 1.5095399 1.958218 -3.6620398 6.2324414 -515.54719 0 1293900 -515.54719 -515.54719 -0.99986508 3.3815534 -2.8444042 -3.5367444 -515.54719 0 1294000 -515.54719 -515.54719 0.036066564 0.069067497 0.03950704 -0.00037484505 -515.54719 0 1294081 -515.54719 -515.54719 -0.014472061 -0.016856421 -0.019997116 -0.0065626447 -515.54719 0 Loop time of 0.879261 on 1 procs for 485 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.54420192 -515.547187102 -515.547187102 Force two-norm initial, final = 0.754771 2.70764e-05 Force max component initial, final = 0.704713 1.57982e-05 Final line search alpha, max atom move = 1 1.57982e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73232 | 0.73232 | 0.73232 | 0.0 | 83.29 Neigh | 0.061363 | 0.061363 | 0.061363 | 0.0 | 6.98 Comm | 0.023055 | 0.023055 | 0.023055 | 0.0 | 2.62 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.06 Other | | 0.06184 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27921 ave 27921 max 27921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27921 Ave neighs/atom = 240.698 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 : 1294081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294081 -515.67168 -515.67168 -185.94474 67.720981 65.835165 -691.39037 -515.67168 0 1294100 -515.67313 -515.67313 216.06599 17.255286 391.07151 239.87117 -515.67313 0 1294200 -515.67338 -515.67338 -2.7692992 0.038379882 -1.8618934 -6.4843842 -515.67338 0 1294300 -515.67338 -515.67338 0.85538764 1.1886547 1.6413388 -0.26383059 -515.67338 0 1294400 -515.67338 -515.67338 0.71108868 0.31747242 1.2335887 0.58220489 -515.67338 0 1294500 -515.67338 -515.67338 -0.30684662 -0.5244412 -0.083130597 -0.31296807 -515.67338 0 1294600 -515.67338 -515.67338 -0.0036969189 0.012094035 -0.027316662 0.0041318694 -515.67338 0 1294700 -515.67338 -515.67338 -0.00049874864 -0.00085598724 -0.00038900795 -0.00025125072 -515.67338 0 1294800 -515.67338 -515.67338 -6.4885454e-06 -8.4478609e-06 -5.9735992e-06 -5.0441762e-06 -515.67338 0 1294821 -515.67338 -515.67338 -1.4084511e-07 2.3992123e-07 -5.7292759e-07 -8.9528979e-08 -515.67338 0 Loop time of 1.24218 on 1 procs for 740 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.671683842 -515.673381474 -515.673381474 Force two-norm initial, final = 0.579571 2.37777e-09 Force max component initial, final = 0.546202 4.79296e-10 Final line search alpha, max atom move = 1 4.79296e-10 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0943 | 1.0943 | 1.0943 | 0.0 | 88.09 Neigh | 0.026447 | 0.026447 | 0.026447 | 0.0 | 2.13 Comm | 0.029689 | 0.029689 | 0.029689 | 0.0 | 2.39 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.02 Modify | 0.00087476 | 0.00087476 | 0.00087476 | 0.0 | 0.07 Other | | 0.09068 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27931 ave 27931 max 27931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27931 Ave neighs/atom = 240.784 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 : 1294821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294821 -515.75754 -515.75754 -140.97451 -71.981405 123.51245 -474.45457 -515.75754 0 1294900 -515.75828 -515.75828 2.642791 2.4266471 1.5663674 3.9353584 -515.75828 0 1295000 -515.75829 -515.75829 0.74069188 1.6721938 -2.6482961 3.1981779 -515.75829 0 1295100 -515.75829 -515.75829 0.1828398 0.47106213 0.35008265 -0.27262539 -515.75829 0 1295200 -515.75829 -515.75829 -0.03006339 0.33318493 -0.67853735 0.25516225 -515.75829 0 1295300 -515.75829 -515.75829 0.024020189 0.04540458 0.013298387 0.013357602 -515.75829 0 1295400 -515.75829 -515.75829 0.0051320889 0.0065628716 0.0027623845 0.0060710105 -515.75829 0 1295446 -515.75829 -515.75829 0.00020780155 0.0003166143 0.00024250752 6.428284e-05 -515.75829 0 Loop time of 1.08133 on 1 procs for 625 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.75753674 -515.758292617 -515.758292617 Force two-norm initial, final = 0.40948 3.26253e-07 Force max component initial, final = 0.374765 2.5006e-07 Final line search alpha, max atom move = 1 2.5006e-07 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94221 | 0.94221 | 0.94221 | 0.0 | 87.13 Neigh | 0.032633 | 0.032633 | 0.032633 | 0.0 | 3.02 Comm | 0.02684 | 0.02684 | 0.02684 | 0.0 | 2.48 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.07 Other | | 0.07872 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27936 ave 27936 max 27936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27936 Ave neighs/atom = 240.828 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 : 1295446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295446 -515.79852 -515.79852 -98.027178 -221.95021 182.75272 -254.88404 -515.79852 0 1295500 -515.79873 -515.79873 16.512368 10.26098 34.131008 5.1451172 -515.79873 0 1295600 -515.79874 -515.79874 1.1351255 2.0257853 0.60896213 0.77062903 -515.79874 0 1295700 -515.79874 -515.79874 0.56912521 0.75216595 0.31692574 0.63828394 -515.79874 0 1295800 -515.79874 -515.79874 -0.66653535 -0.52589401 -0.75553323 -0.71817881 -515.79874 0 1295838 -515.79874 -515.79874 -0.14979255 -0.18090238 -0.15706732 -0.11140796 -515.79874 0 Loop time of 0.668161 on 1 procs for 392 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.79852224 -515.798735899 -515.798735899 Force two-norm initial, final = 0.309537 0.000219756 Force max component initial, final = 0.201309 0.00014288 Final line search alpha, max atom move = 1 0.00014288 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57321 | 0.57321 | 0.57321 | 0.0 | 85.79 Neigh | 0.030766 | 0.030766 | 0.030766 | 0.0 | 4.60 Comm | 0.016762 | 0.016762 | 0.016762 | 0.0 | 2.51 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.06 Other | | 0.04692 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27942 ave 27942 max 27942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27942 Ave neighs/atom = 240.879 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 : 1295838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295838 -515.79558 -515.79558 -55.034822 -358.45725 238.90078 -45.547988 -515.79558 0 1295900 -515.79563 -515.79563 -3.7871989 -0.23449088 -3.8526147 -7.274491 -515.79563 0 1296000 -515.79563 -515.79563 -0.050174446 0.47930827 0.20441788 -0.83424948 -515.79563 0 1296100 -515.79563 -515.79563 -0.03688756 0.047920371 -0.00029632864 -0.15828672 -515.79563 0 1296200 -515.79563 -515.79563 -0.018156284 -0.090616695 0.018048313 0.018099531 -515.79563 0 1296300 -515.79563 -515.79563 0.0035113819 0.0046394666 0.0029555822 0.0029390968 -515.79563 0 1296400 -515.79563 -515.79563 2.4605099e-05 3.7865052e-05 4.3713899e-05 -7.763655e-06 -515.79563 0 1296441 -515.79563 -515.79563 -2.472275e-06 -3.2931263e-06 -4.5158628e-06 3.921641e-07 -515.79563 0 Loop time of 1.03157 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 = -515.795580961 -515.795629489 -515.795629489 Force two-norm initial, final = 0.342473 4.50946e-09 Force max component initial, final = 0.283093 3.56583e-09 Final line search alpha, max atom move = 1 3.56583e-09 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92615 | 0.92615 | 0.92615 | 0.0 | 89.78 Neigh | 0.0017009 | 0.0017009 | 0.0017009 | 0.0 | 0.16 Comm | 0.02418 | 0.02418 | 0.02418 | 0.0 | 2.34 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.07 Other | | 0.07866 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27926 ave 27926 max 27926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27926 Ave neighs/atom = 240.741 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1296441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296441 -515.75345 -515.75345 -12.716521 -463.91712 283.68045 142.08711 -515.75345 0 1296500 -515.75363 -515.75363 -2.5177242 0.15794828 -1.8320094 -5.8791113 -515.75363 0 1296600 -515.75363 -515.75363 -2.409378 -2.4791493 -2.5840887 -2.1648961 -515.75363 0 1296700 -515.75363 -515.75363 -0.84630618 -2.5326665 0.5063382 -0.51259028 -515.75363 0 1296800 -515.75363 -515.75363 0.66373099 0.49498606 0.41739984 1.0788071 -515.75363 0 1296900 -515.75363 -515.75363 0.18805778 0.21800235 0.15705114 0.18911985 -515.75363 0 1296956 -515.75363 -515.75363 0.021610836 -0.14127971 -0.032092245 0.23820446 -515.75363 0 Loop time of 0.880077 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 = -515.753454449 -515.753631139 -515.753631139 Force two-norm initial, final = 0.447092 0.000227835 Force max component initial, final = 0.366369 0.000188106 Final line search alpha, max atom move = 1 0.000188106 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78557 | 0.78557 | 0.78557 | 0.0 | 89.26 Neigh | 0.0069008 | 0.0069008 | 0.0069008 | 0.0 | 0.78 Comm | 0.020726 | 0.020726 | 0.020726 | 0.0 | 2.36 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.07 Other | | 0.06613 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27928 ave 27928 max 27928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27928 Ave neighs/atom = 240.759 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 : 1296956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296956 -515.67987 -515.67987 28.959218 -525.08449 311.41485 300.54729 -515.67987 0 1297000 -515.68034 -515.68034 -7.0583736 6.1187574 -34.407378 7.1135003 -515.68034 0 1297100 -515.68035 -515.68035 -0.5425524 -0.46755605 -0.50865943 -0.65144172 -515.68035 0 1297200 -515.68035 -515.68035 0.039850739 -0.30554418 0.050832143 0.37426425 -515.68035 0 1297300 -515.68035 -515.68035 -0.11925753 -0.13875779 0.092032531 -0.31104733 -515.68035 0 1297400 -515.68035 -515.68035 -0.054945656 0.082609424 -0.11175917 -0.13568723 -515.68035 0 1297500 -515.68035 -515.68035 -0.03379273 -0.017229613 -0.051094065 -0.033054513 -515.68035 0 1297579 -515.68035 -515.68035 0.0010203116 0.0050713318 0.001337318 -0.003347715 -515.68035 0 Loop time of 1.01437 on 1 procs for 623 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.679873742 -515.680352103 -515.680352103 Force two-norm initial, final = 0.54588 7.40125e-06 Force max component initial, final = 0.414675 4.00614e-06 Final line search alpha, max atom move = 1 4.00614e-06 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8995 | 0.8995 | 0.8995 | 0.0 | 88.68 Neigh | 0.015288 | 0.015288 | 0.015288 | 0.0 | 1.51 Comm | 0.024227 | 0.024227 | 0.024227 | 0.0 | 2.39 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.07 Other | | 0.07452 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27928 ave 27928 max 27928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27928 Ave neighs/atom = 240.759 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 : 1297579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297579 -515.76151 -515.76151 -113.26052 -35.302079 112.42985 -416.90934 -515.76151 0 1297600 -515.76207 -515.76207 12.279454 20.019567 13.442836 3.3759588 -515.76207 0 1297700 -515.76213 -515.76213 -2.5698671 -2.0538552 -1.3438192 -4.3119271 -515.76213 0 1297800 -515.76214 -515.76214 0.00042779893 -0.10021176 0.41532637 -0.31383121 -515.76214 0 1297900 -515.76214 -515.76214 -0.029964299 -0.072629738 -0.61471159 0.59744843 -515.76214 0 1298000 -515.76214 -515.76214 -9.6382816e-05 -0.00029270947 -0.00010013682 0.00010369784 -515.76214 0 1298053 -515.76214 -515.76214 2.8680209e-05 3.2572942e-05 3.2792e-05 2.0675684e-05 -515.76214 0 Loop time of 0.793006 on 1 procs for 474 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.761513409 -515.762136512 -515.762136512 Force two-norm initial, final = 0.360526 5.47702e-08 Force max component initial, final = 0.329257 2.58938e-08 Final line search alpha, max atom move = 1 2.58938e-08 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69462 | 0.69462 | 0.69462 | 0.0 | 87.59 Neigh | 0.021157 | 0.021157 | 0.021157 | 0.0 | 2.67 Comm | 0.019377 | 0.019377 | 0.019377 | 0.0 | 2.44 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.07 Other | | 0.05718 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27876 ave 27876 max 27876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27876 Ave neighs/atom = 240.31 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 : 1298053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298053 -515.67914 -515.67914 62.789281 -551.24363 371.68685 367.92463 -515.67914 0 1298100 -515.67975 -515.67975 -3.9991246 -5.7237887 -1.906656 -4.3669291 -515.67975 0 1298200 -515.67977 -515.67977 -3.8720593 -2.1152551 0.56628411 -10.067207 -515.67977 0 1298300 -515.67977 -515.67977 -1.7824164 -2.4081542 -1.8396624 -1.0994326 -515.67977 0 1298400 -515.67977 -515.67977 -0.99232485 -0.91379333 -0.75186251 -1.3113187 -515.67977 0 1298500 -515.67977 -515.67977 0.28980636 -0.015776723 0.62610169 0.25909412 -515.67977 0 1298600 -515.67977 -515.67977 0.016080518 -0.01753084 -0.044091116 0.10986351 -515.67977 0 1298700 -515.67977 -515.67977 0.00095563804 0.0072127969 -0.0047445877 0.00039870495 -515.67977 0 1298800 -515.67977 -515.67977 0.00049333917 0.00051269643 0.00050766563 0.00045965546 -515.67977 0 1298900 -515.67977 -515.67977 1.5269395e-08 -9.4504145e-08 5.547084e-08 8.4841489e-08 -515.67977 0 1298944 -515.67977 -515.67977 -3.0644155e-09 -1.6390929e-09 -3.8722131e-09 -3.6819404e-09 -515.67977 0 Loop time of 1.52625 on 1 procs for 891 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.679142926 -515.679771199 -515.679771199 Force two-norm initial, final = 0.610024 7.80493e-12 Force max component initial, final = 0.435313 3.05748e-12 Final line search alpha, max atom move = 1 3.05748e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3582 | 1.3582 | 1.3582 | 0.0 | 88.99 Neigh | 0.015699 | 0.015699 | 0.015699 | 0.0 | 1.03 Comm | 0.036251 | 0.036251 | 0.036251 | 0.0 | 2.38 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.0010397 | 0.0010397 | 0.0010397 | 0.0 | 0.07 Other | | 0.1149 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27892 ave 27892 max 27892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27892 Ave neighs/atom = 240.448 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 : 1298944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298944 -515.58315 -515.58315 105.02031 -508.23472 357.78788 465.50777 -515.58315 0 1299000 -515.58402 -515.58402 -0.098289053 4.6964553 5.0306958 -10.022018 -515.58402 0 1299100 -515.58405 -515.58405 1.2242386 0.47486577 -2.4809523 5.6788024 -515.58405 0 1299200 -515.58405 -515.58405 0.26138148 0.49266783 0.20160273 0.089873886 -515.58405 0 1299300 -515.58405 -515.58405 -1.9822965e-06 5.6726532e-06 -1.4351394e-06 -1.0184403e-05 -515.58405 0 1299348 -515.58405 -515.58405 -3.128226e-05 -0.00010613152 4.0970587e-05 -2.8685846e-05 -515.58405 0 Loop time of 0.717205 on 1 procs for 404 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.583148588 -515.584046209 -515.584046209 Force two-norm initial, final = 0.627308 9.38106e-08 Force max component initial, final = 0.401371 8.38435e-08 Final line search alpha, max atom move = 1 8.38435e-08 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61162 | 0.61162 | 0.61162 | 0.0 | 85.28 Neigh | 0.035393 | 0.035393 | 0.035393 | 0.0 | 4.93 Comm | 0.018057 | 0.018057 | 0.018057 | 0.0 | 2.52 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.06 Other | | 0.05157 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27904 ave 27904 max 27904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27904 Ave neighs/atom = 240.552 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 : 1299348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299348 -515.48422 -515.48422 147.37022 -415.7643 325.37314 532.50181 -515.48422 0 1299400 -515.48526 -515.48526 6.633225 -7.1607243 13.871584 13.188815 -515.48526 0 1299500 -515.48529 -515.48529 2.2976731 4.8591316 0.84369389 1.1901939 -515.48529 0 1299600 -515.48529 -515.48529 1.275287 2.7073046 1.0016544 0.116902 -515.48529 0 1299700 -515.48529 -515.48529 0.27316207 -1.6569426 1.2638431 1.2125857 -515.48529 0 1299800 -515.48529 -515.48529 0.13735313 0.093316128 0.13972969 0.17901356 -515.48529 0 1299900 -515.48529 -515.48529 0.0017391695 0.005791941 -0.0055736786 0.004999246 -515.48529 0 1299967 -515.48529 -515.48529 -0.0019356206 -0.0034323268 -0.00085403069 -0.0015205043 -515.48529 0 Loop time of 1.06693 on 1 procs for 619 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.484219605 -515.485293334 -515.485293334 Force two-norm initial, final = 0.609056 3.04954e-06 Force max component initial, final = 0.420573 2.71173e-06 Final line search alpha, max atom move = 1 2.71173e-06 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93524 | 0.93524 | 0.93524 | 0.0 | 87.66 Neigh | 0.026695 | 0.026695 | 0.026695 | 0.0 | 2.50 Comm | 0.025908 | 0.025908 | 0.025908 | 0.0 | 2.43 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.02 Modify | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 0.07 Other | | 0.0782 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27937 ave 27937 max 27937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27937 Ave neighs/atom = 240.836 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 : 1299967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299967 -515.39179 -515.39179 182.09757 -292.36307 277.71023 560.94556 -515.39179 0 1300000 -515.39282 -515.39282 12.773125 9.0216598 14.263771 15.033943 -515.39282 0 1300100 -515.39289 -515.39289 -13.499879 -23.488527 -1.0485719 -15.962538 -515.39289 0 1300200 -515.39289 -515.39289 0.11409744 0.44690802 0.30082434 -0.40544005 -515.39289 0 1300300 -515.39289 -515.39289 -0.10925992 -0.28342787 -0.21531398 0.1709621 -515.39289 0 1300392 -515.39289 -515.39289 0.039633974 0.037457289 0.033154764 0.048289869 -515.39289 0 Loop time of 0.739041 on 1 procs for 425 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.391793076 -515.392893188 -515.392893188 Force two-norm initial, final = 0.563285 7.27515e-05 Force max component initial, final = 0.443093 3.81422e-05 Final line search alpha, max atom move = 1 3.81422e-05 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63864 | 0.63864 | 0.63864 | 0.0 | 86.41 Neigh | 0.028249 | 0.028249 | 0.028249 | 0.0 | 3.82 Comm | 0.018401 | 0.018401 | 0.018401 | 0.0 | 2.49 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.07 Other | | 0.05317 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27941 ave 27941 max 27941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27941 Ave neighs/atom = 240.871 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 : 1300392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300392 -515.31348 -515.31348 196.14296 -171.95363 218.57711 541.8054 -515.31348 0 1300400 -515.31407 -515.31407 155.72159 261.92676 53.294858 151.94316 -515.31407 0 1300500 -515.31443 -515.31443 0.21940261 0.86782477 -0.04050631 -0.16911061 -515.31443 0 1300600 -515.31443 -515.31443 -0.35138021 1.116381 -1.4788888 -0.69163284 -515.31443 0 1300700 -515.31443 -515.31443 -0.25197326 -0.39842283 -1.0569985 0.69950159 -515.31443 0 1300800 -515.31443 -515.31443 0.18686856 0.25162819 0.15125295 0.15772455 -515.31443 0 1300900 -515.31443 -515.31443 0.049717064 0.039500948 0.072543966 0.037106278 -515.31443 0 1300963 -515.31443 -515.31443 -0.026944512 -0.026126304 -0.021964856 -0.032742376 -515.31443 0 Loop time of 0.987801 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 = -515.313482142 -515.314430621 -515.314430621 Force two-norm initial, final = 0.49695 3.83598e-05 Force max component initial, final = 0.42804 2.58663e-05 Final line search alpha, max atom move = 1 2.58663e-05 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86319 | 0.86319 | 0.86319 | 0.0 | 87.39 Neigh | 0.028091 | 0.028091 | 0.028091 | 0.0 | 2.84 Comm | 0.023839 | 0.023839 | 0.023839 | 0.0 | 2.41 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 0.07 Other | | 0.07185 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27961 ave 27961 max 27961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27961 Ave neighs/atom = 241.043 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 : 1300963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300963 -515.25474 -515.25474 182.16371 -81.532781 151.994 476.0299 -515.25474 0 1301000 -515.25535 -515.25535 -11.137921 -5.9030033 -1.4502617 -26.060499 -515.25535 0 1301100 -515.2554 -515.2554 -0.27747656 0.078681378 -0.37307167 -0.53803939 -515.2554 0 1301200 -515.2554 -515.2554 -0.33453659 -0.22467358 -0.44540129 -0.33353491 -515.2554 0 1301300 -515.2554 -515.2554 -0.18007351 -0.3436317 -0.049292731 -0.1472961 -515.2554 0 1301400 -515.2554 -515.2554 -0.0018771939 -0.0015392578 -0.0021487561 -0.001943568 -515.2554 0 1301500 -515.2554 -515.2554 -1.0748829e-05 -2.9676925e-06 -4.1209708e-06 -2.5157824e-05 -515.2554 0 1301572 -515.2554 -515.2554 -1.3407577e-07 -1.0607425e-07 -1.6380756e-07 -1.3234551e-07 -515.2554 0 Loop time of 1.05996 on 1 procs for 609 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.254739537 -515.255397448 -515.255397448 Force two-norm initial, final = 0.411754 1.89283e-10 Force max component initial, final = 0.376138 1.29453e-10 Final line search alpha, max atom move = 1 1.29453e-10 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92296 | 0.92296 | 0.92296 | 0.0 | 87.07 Neigh | 0.034265 | 0.034265 | 0.034265 | 0.0 | 3.23 Comm | 0.025645 | 0.025645 | 0.025645 | 0.0 | 2.42 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.01 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.07 Other | | 0.07623 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 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 : 1301572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301572 -515.2188 -515.2188 143.72619 -23.14688 82.047783 372.27766 -515.2188 0 1301600 -515.21911 -515.21911 -6.5519292 16.894074 2.2338938 -38.783755 -515.21911 0 1301700 -515.21914 -515.21914 -1.2949495 -2.3918913 2.4312401 -3.9241973 -515.21914 0 1301800 -515.21914 -515.21914 0.7082952 -0.079768908 1.603498 0.60115656 -515.21914 0 1301900 -515.21914 -515.21914 -0.078116902 -0.12504284 -0.1838828 0.074574937 -515.21914 0 1301996 -515.21914 -515.21914 0.00028667144 -0.001434151 0.0011802496 0.0011139157 -515.21914 0 Loop time of 0.739855 on 1 procs for 424 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.218804677 -515.219139266 -515.219139266 Force two-norm initial, final = 0.308173 1.9886e-06 Force max component initial, final = 0.294203 1.13352e-06 Final line search alpha, max atom move = 1 1.13352e-06 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64401 | 0.64401 | 0.64401 | 0.0 | 87.05 Neigh | 0.022911 | 0.022911 | 0.022911 | 0.0 | 3.10 Comm | 0.01814 | 0.01814 | 0.01814 | 0.0 | 2.45 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.06 Other | | 0.05423 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27933 ave 27933 max 27933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27933 Ave neighs/atom = 240.802 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 : 1301996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301996 -515.20704 -515.20704 83.066989 1.2860911 10.443072 237.4718 -515.20704 0 1302000 -515.20705 -515.20705 -61.4602 -124.01825 -117.52434 57.161983 -515.20705 0 1302100 -515.20713 -515.20713 2.468194 0.38864339 3.8524428 3.1634957 -515.20713 0 1302200 -515.20713 -515.20713 0.030629838 0.091145104 -0.1923964 0.19314081 -515.20713 0 1302300 -515.20713 -515.20713 0.00095640938 -0.00074688881 0.002098754 0.0015173629 -515.20713 0 1302400 -515.20713 -515.20713 -0.00012560595 -0.00013196001 -0.00012183972 -0.00012301812 -515.20713 0 1302489 -515.20713 -515.20713 1.2300431e-07 9.7981034e-08 1.4158506e-07 1.2944683e-07 -515.20713 0 Loop time of 0.872523 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 = -515.207036666 -515.20713296 -515.20713296 Force two-norm initial, final = 0.189685 1.76438e-10 Force max component initial, final = 0.187692 1.11916e-10 Final line search alpha, max atom move = 1 1.11916e-10 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76011 | 0.76011 | 0.76011 | 0.0 | 87.12 Neigh | 0.026613 | 0.026613 | 0.026613 | 0.0 | 3.05 Comm | 0.021147 | 0.021147 | 0.021147 | 0.0 | 2.42 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.06 Other | | 0.06395 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27929 ave 27929 max 27929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27929 Ave neighs/atom = 240.767 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1302489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302489 -515.2194 -515.2194 14.076253 16.130898 -59.510815 85.608676 -515.2194 0 1302500 -515.21943 -515.21943 0.44757247 0.89666137 1.7691146 -1.3230585 -515.21943 0 1302600 -515.21943 -515.21943 1.9123214 1.3632356 2.3352883 2.0384404 -515.21943 0 1302700 -515.21943 -515.21943 1.9193237 2.4375399 2.3859912 0.93444019 -515.21943 0 1302800 -515.21943 -515.21943 0.55789478 0.27930324 0.4119602 0.98242091 -515.21943 0 1302900 -515.21943 -515.21943 0.014076159 -0.0070708007 -0.011871797 0.061171074 -515.21943 0 1303000 -515.21943 -515.21943 0.00024690329 9.9897935e-05 0.00035844669 0.00028236524 -515.21943 0 1303083 -515.21943 -515.21943 -1.2382978e-06 -7.472661e-06 1.91061e-06 1.8471577e-06 -515.21943 0 Loop time of 1.00373 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 = -515.219395328 -515.219433222 -515.219433222 Force two-norm initial, final = 0.0897737 2.18639e-08 Force max component initial, final = 0.0676676 5.90662e-09 Final line search alpha, max atom move = 1 5.90662e-09 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90114 | 0.90114 | 0.90114 | 0.0 | 89.78 Neigh | 0.0043149 | 0.0043149 | 0.0043149 | 0.0 | 0.43 Comm | 0.023093 | 0.023093 | 0.023093 | 0.0 | 2.30 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.07 Other | | 0.07437 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27939 ave 27939 max 27939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27939 Ave neighs/atom = 240.853 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 : 1303083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303083 -515.25469 -515.25469 -45.94252 50.77528 -124.9982 -63.604639 -515.25469 0 1303100 -515.25486 -515.25486 3.3206759 11.541007 8.1939096 -9.7728886 -515.25486 0 1303200 -515.25486 -515.25486 0.134189 -1.3628115 0.3045023 1.4608762 -515.25486 0 1303300 -515.25487 -515.25487 -1.5495677 -0.81607151 -3.1778651 -0.65476652 -515.25487 0 1303400 -515.25487 -515.25487 0.4407431 0.080686796 0.57882467 0.66271784 -515.25487 0 1303500 -515.25487 -515.25487 0.017374589 0.054623707 -0.076238818 0.073738876 -515.25487 0 1303600 -515.25487 -515.25487 -0.021051994 0.0040006581 -0.029891746 -0.037264894 -515.25487 0 1303615 -515.25487 -515.25487 -0.0069991541 -0.0013028849 -0.03220213 0.012507552 -515.25487 0 Loop time of 0.871019 on 1 procs for 532 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.254694705 -515.254865601 -515.254865601 Force two-norm initial, final = 0.13666 6.98606e-05 Force max component initial, final = 0.0988027 2.54532e-05 Final line search alpha, max atom move = 1 2.54532e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77923 | 0.77923 | 0.77923 | 0.0 | 89.46 Neigh | 0.00841 | 0.00841 | 0.00841 | 0.0 | 0.97 Comm | 0.020045 | 0.020045 | 0.020045 | 0.0 | 2.30 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.07 Other | | 0.06261 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27939 ave 27939 max 27939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27939 Ave neighs/atom = 240.853 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 : 1303615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303615 -515.31042 -515.31042 -89.602794 111.99847 -186.03497 -194.77188 -515.31042 0 1303700 -515.31084 -515.31084 -0.2138437 0.78821054 -5.225839 3.7960974 -515.31084 0 1303800 -515.31084 -515.31084 0.088907918 0.063762414 -1.2047181 1.4076795 -515.31084 0 1303900 -515.31084 -515.31084 -0.0031344873 0.0013138403 0.0020155664 -0.012732869 -515.31084 0 1304000 -515.31084 -515.31084 -7.0772269e-05 -6.8286802e-05 -7.4514448e-05 -6.9515558e-05 -515.31084 0 1304100 -515.31084 -515.31084 -7.0212026e-08 -1.0653148e-07 -1.0784362e-08 -9.3320232e-08 -515.31084 0 1304172 -515.31084 -515.31084 6.1627815e-09 7.5923408e-09 4.6694839e-09 6.2265196e-09 -515.31084 0 Loop time of 0.953538 on 1 procs for 557 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.31041572 -515.310837004 -515.310837004 Force two-norm initial, final = 0.251466 1.29497e-11 Force max component initial, final = 0.153946 6.00011e-12 Final line search alpha, max atom move = 1 6.00011e-12 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84332 | 0.84332 | 0.84332 | 0.0 | 88.44 Neigh | 0.017726 | 0.017726 | 0.017726 | 0.0 | 1.86 Comm | 0.022657 | 0.022657 | 0.022657 | 0.0 | 2.38 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.01 Modify | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.07 Other | | 0.06906 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27972 ave 27972 max 27972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27972 Ave neighs/atom = 241.138 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 : 1304172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304172 -515.38243 -515.38243 -111.32143 204.78446 -241.42386 -297.32489 -515.38243 0 1304200 -515.38306 -515.38306 13.080947 16.741516 -2.2245829 24.725908 -515.38306 0 1304300 -515.3831 -515.3831 -3.6365913 -4.5576775 -3.4654869 -2.8866096 -515.3831 0 1304400 -515.3831 -515.3831 -1.4537288 -0.72485439 -0.56684634 -3.0694855 -515.3831 0 1304500 -515.3831 -515.3831 -1.4155198 -1.6277036 -1.6595942 -0.95926155 -515.3831 0 1304600 -515.3831 -515.3831 0.25981632 -0.58420647 0.067299578 1.2963559 -515.3831 0 1304700 -515.3831 -515.3831 -0.035091386 0.043575368 -0.34714671 0.19829719 -515.3831 0 1304800 -515.3831 -515.3831 -0.0258734 0.045989041 -0.055228171 -0.06838107 -515.3831 0 1304810 -515.3831 -515.3831 0.0070613923 0.024752342 -0.033782897 0.030214731 -515.3831 0 Loop time of 1.10493 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 = -515.382427748 -515.383104158 -515.383104158 Force two-norm initial, final = 0.364185 6.23234e-05 Force max component initial, final = 0.234981 2.66982e-05 Final line search alpha, max atom move = 1 2.66982e-05 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98122 | 0.98122 | 0.98122 | 0.0 | 88.80 Neigh | 0.016848 | 0.016848 | 0.016848 | 0.0 | 1.52 Comm | 0.025864 | 0.025864 | 0.025864 | 0.0 | 2.34 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.07 Other | | 0.08005 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27974 ave 27974 max 27974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27974 Ave neighs/atom = 241.155 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 : 1304810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304810 -515.46484 -515.46484 -115.04668 309.56508 -289.29557 -365.40954 -515.46484 0 1304900 -515.46568 -515.46568 -0.65103976 -0.79763562 -0.88535356 -0.27013012 -515.46568 0 1305000 -515.46568 -515.46568 1.8352455 1.7376343 1.8992289 1.8688732 -515.46568 0 1305100 -515.46568 -515.46568 -0.074307315 0.060424248 0.11008927 -0.39343546 -515.46568 0 1305200 -515.46568 -515.46568 0.0087439827 -0.084845643 0.077755822 0.033321769 -515.46568 0 1305300 -515.46568 -515.46568 3.3231514e-07 -0.0004796481 0.0012936684 -0.00081302335 -515.46568 0 1305400 -515.46568 -515.46568 -7.4329235e-09 -9.558554e-08 -1.461131e-07 2.1939987e-07 -515.46568 0 1305491 -515.46568 -515.46568 1.8552665e-08 4.6380938e-08 -1.1630602e-08 2.0907659e-08 -515.46568 0 Loop time of 1.15503 on 1 procs for 681 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 = -515.464841152 -515.465680139 -515.465680139 Force two-norm initial, final = 0.461218 4.32462e-11 Force max component initial, final = 0.288756 3.66417e-11 Final line search alpha, max atom move = 1 3.66417e-11 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0215 | 1.0215 | 1.0215 | 0.0 | 88.44 Neigh | 0.022332 | 0.022332 | 0.022332 | 0.0 | 1.93 Comm | 0.027432 | 0.027432 | 0.027432 | 0.0 | 2.38 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.07 Other | | 0.08288 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27986 ave 27986 max 27986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27986 Ave neighs/atom = 241.259 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 : 1305491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305491 -515.5499 -515.5499 -104.43248 403.73039 -326.11331 -390.91451 -515.5499 0 1305500 -515.5505 -515.5505 -147.37122 -84.378393 -222.95515 -134.78012 -515.5505 0 1305600 -515.55074 -515.55074 -0.10831861 -0.68943082 3.1398942 -2.7754192 -515.55074 0 1305700 -515.55075 -515.55075 0.52893639 1.3071776 0.08044002 0.19919152 -515.55075 0 1305800 -515.55075 -515.55075 -0.080419314 0.78386172 -1.2782692 0.25314959 -515.55075 0 1305900 -515.55075 -515.55075 0.053979315 -0.055742236 -0.25811442 0.4757946 -515.55075 0 1306000 -515.55075 -515.55075 -0.053824433 -0.06312173 -0.12237604 0.024024471 -515.55075 0 1306100 -515.55075 -515.55075 -0.027508052 0.0095715547 0.02010089 -0.1121966 -515.55075 0 1306200 -515.55075 -515.55075 5.320947e-05 -0.001093769 -0.0019118428 0.0031652403 -515.55075 0 1306258 -515.55075 -515.55075 -0.0024773158 -0.0024550421 -0.0024789448 -0.0024979604 -515.55075 0 Loop time of 1.37072 on 1 procs for 767 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.549900701 -515.55074866 -515.55074866 Force two-norm initial, final = 0.529117 3.40009e-06 Force max component initial, final = 0.319 1.97383e-06 Final line search alpha, max atom move = 1 1.97383e-06 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.177 | 1.177 | 1.177 | 0.0 | 85.87 Neigh | 0.062524 | 0.062524 | 0.062524 | 0.0 | 4.56 Comm | 0.033465 | 0.033465 | 0.033465 | 0.0 | 2.44 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.02 Modify | 0.00089312 | 0.00089312 | 0.00089312 | 0.0 | 0.07 Other | | 0.09657 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27998 ave 27998 max 27998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27998 Ave neighs/atom = 241.362 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 : 1306258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306258 -515.62835 -515.62835 -81.024514 472.75855 -348.17816 -367.65393 -515.62835 0 1306300 -515.62902 -515.62902 10.112069 -62.721493 21.775147 71.282554 -515.62902 0 1306400 -515.62904 -515.62904 0.6181129 1.8773102 -1.4050192 1.3820477 -515.62904 0 1306500 -515.62904 -515.62904 -0.9887192 -1.6914105 0.23163247 -1.5063796 -515.62904 0 1306600 -515.62904 -515.62904 0.034547493 0.023415268 -0.056135483 0.13636269 -515.62904 0 1306700 -515.62904 -515.62904 0.0067152902 0.0044285785 0.0094271992 0.0062900928 -515.62904 0 1306800 -515.62904 -515.62904 -1.6808699e-06 2.0299637e-07 -1.7699218e-06 -3.4756844e-06 -515.62904 0 1306900 -515.62904 -515.62904 5.3956356e-08 4.6573959e-08 6.3046682e-08 5.2248428e-08 -515.62904 0 1306970 -515.62904 -515.62904 -1.0722703e-08 -1.2655151e-08 -2.2281596e-08 2.7686373e-09 -515.62904 0 Loop time of 1.26239 on 1 procs for 712 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.628346328 -515.629039518 -515.629039518 Force two-norm initial, final = 0.558543 2.29285e-11 Force max component initial, final = 0.373499 1.76047e-11 Final line search alpha, max atom move = 1 1.76047e-11 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1017 | 1.1017 | 1.1017 | 0.0 | 87.27 Neigh | 0.037457 | 0.037457 | 0.037457 | 0.0 | 2.97 Comm | 0.030449 | 0.030449 | 0.030449 | 0.0 | 2.41 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.06 Other | | 0.09179 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28014 ave 28014 max 28014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28014 Ave neighs/atom = 241.5 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 : 1306970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306970 -515.69018 -515.69018 -48.309116 502.80339 -352.38788 -295.34286 -515.69018 0 1307000 -515.69059 -515.69059 -53.540509 -45.865131 -61.387438 -53.368957 -515.69059 0 1307100 -515.69061 -515.69061 -2.2693939 -2.1968792 -2.6925619 -1.9187405 -515.69061 0 1307200 -515.69061 -515.69061 -0.0052305173 -0.10864553 0.016038862 0.076915113 -515.69061 0 1307300 -515.69061 -515.69061 -0.0010810483 -0.00054347116 -0.0020219375 -0.00067773611 -515.69061 0 1307318 -515.69061 -515.69061 -3.3436939e-05 -0.00041441502 -1.5155481e-05 0.00032925968 -515.69061 0 Loop time of 0.5801 on 1 procs for 348 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.690179164 -515.690612564 -515.690612564 Force two-norm initial, final = 0.544477 4.22394e-07 Force max component initial, final = 0.3972 3.27273e-07 Final line search alpha, max atom move = 1 3.27273e-07 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50989 | 0.50989 | 0.50989 | 0.0 | 87.90 Neigh | 0.015161 | 0.015161 | 0.015161 | 0.0 | 2.61 Comm | 0.013936 | 0.013936 | 0.013936 | 0.0 | 2.40 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.07 Other | | 0.04064 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27996 ave 27996 max 27996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27996 Ave neighs/atom = 241.345 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 : 1307318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307318 -515.72572 -515.72572 -10.568848 484.45965 -337.14366 -179.02253 -515.72572 0 1307400 -515.7259 -515.7259 1.2308487 -1.6654161 -3.3771242 8.7350864 -515.7259 0 1307500 -515.7259 -515.7259 -0.97854746 0.90569953 -5.1733572 1.3320153 -515.7259 0 1307600 -515.7259 -515.7259 -0.0088537418 -0.0093963011 -0.0092567683 -0.0079081559 -515.7259 0 1307700 -515.7259 -515.7259 -9.0704273e-07 -3.2568949e-06 2.793979e-06 -2.2582123e-06 -515.7259 0 1307800 -515.7259 -515.7259 1.645932e-07 2.1931992e-07 2.1250687e-07 6.1952816e-08 -515.7259 0 1307813 -515.7259 -515.7259 2.112059e-08 2.244943e-08 4.2784764e-09 3.6633862e-08 -515.7259 0 Loop time of 0.908289 on 1 procs for 495 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 = -515.725721863 -515.725900984 -515.725900984 Force two-norm initial, final = 0.489059 3.8715e-11 Force max component initial, final = 0.382686 2.89397e-11 Final line search alpha, max atom move = 1 2.89397e-11 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77425 | 0.77425 | 0.77425 | 0.0 | 85.24 Neigh | 0.046656 | 0.046656 | 0.046656 | 0.0 | 5.14 Comm | 0.022544 | 0.022544 | 0.022544 | 0.0 | 2.48 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.07 Other | | 0.06405 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27977 ave 27977 max 27977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27977 Ave neighs/atom = 241.181 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 : 1307813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307813 -515.72679 -515.72679 28.490644 415.91046 -302.73096 -27.707567 -515.72679 0 1307900 -515.72686 -515.72686 -0.87682089 -0.57089865 -2.0128287 -0.046735301 -515.72686 0 1308000 -515.72686 -515.72686 0.10806055 -0.4686566 0.81272745 -0.019889198 -515.72686 0 1308100 -515.72686 -515.72686 -0.24553046 -0.61071123 0.13542411 -0.26130425 -515.72686 0 1308200 -515.72686 -515.72686 -0.01152273 -0.0061788441 -0.004443217 -0.023946129 -515.72686 0 1308291 -515.72686 -515.72686 -0.00049762078 5.187118e-05 0.00075998709 -0.0023047206 -515.72686 0 Loop time of 0.825932 on 1 procs for 478 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.726793638 -515.726856647 -515.726856647 Force two-norm initial, final = 0.407333 3.00256e-06 Force max component initial, final = 0.32853 1.82057e-06 Final line search alpha, max atom move = 1 1.82057e-06 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74495 | 0.74495 | 0.74495 | 0.0 | 90.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018905 | 0.018905 | 0.018905 | 0.0 | 2.29 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.07 Other | | 0.06144 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27977 ave 27977 max 27977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27977 Ave neighs/atom = 241.181 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 : 1308291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308291 -515.68781 -515.68781 66.664607 304.15437 -251.54353 147.38299 -515.68781 0 1308300 -515.68799 -515.68799 -1.5556144 6.1089833 -14.310774 3.5349469 -515.68799 0 1308400 -515.68801 -515.68801 3.3258903 3.7415892 3.5070605 2.7290212 -515.68801 0 1308500 -515.68801 -515.68801 1.9033581 2.9409337 1.3056983 1.4634424 -515.68801 0 1308600 -515.68801 -515.68801 1.5691383 0.49267219 2.9992888 1.2154538 -515.68801 0 1308700 -515.68801 -515.68801 -2.3298575 -2.2821492 -2.5462867 -2.1611365 -515.68801 0 1308800 -515.68801 -515.68801 0.0019040547 0.0040050203 0.015171743 -0.013464599 -515.68801 0 1308900 -515.68801 -515.68801 3.8816563e-05 -6.773946e-05 0.0002287665 -4.4577353e-05 -515.68801 0 1309000 -515.68801 -515.68801 -4.7563052e-08 9.8035776e-07 3.84637e-06 -4.9694169e-06 -515.68801 0 1309049 -515.68801 -515.68801 7.8011535e-07 8.4104488e-07 9.3761853e-07 5.6168265e-07 -515.68801 0 Loop time of 1.29473 on 1 procs for 758 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.687807031 -515.68801313 -515.68801313 Force two-norm initial, final = 0.339697 1.10387e-09 Force max component initial, final = 0.240256 7.40772e-10 Final line search alpha, max atom move = 1 7.40772e-10 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1584 | 1.1584 | 1.1584 | 0.0 | 89.47 Neigh | 0.010177 | 0.010177 | 0.010177 | 0.0 | 0.79 Comm | 0.030176 | 0.030176 | 0.030176 | 0.0 | 2.33 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.00087142 | 0.00087142 | 0.00087142 | 0.0 | 0.07 Other | | 0.09491 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27974 ave 27974 max 27974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27974 Ave neighs/atom = 241.155 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 : 1309049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309049 -515.60662 -515.60662 102.2009 162.47805 -189.96754 334.09218 -515.60662 0 1309100 -515.60729 -515.60729 -5.5142178 -4.2161662 -4.2672703 -8.059217 -515.60729 0 1309200 -515.60731 -515.60731 0.55104579 0.24964381 0.91403397 0.48945959 -515.60731 0 1309300 -515.60731 -515.60731 0.075230018 -0.19512488 0.79580177 -0.37498684 -515.60731 0 1309400 -515.60731 -515.60731 -0.16513272 -0.2771436 0.035330996 -0.25358554 -515.60731 0 1309500 -515.60731 -515.60731 0.042822088 0.062219887 0.028433182 0.037813196 -515.60731 0 1309600 -515.60731 -515.60731 0.011904568 0.02228831 -0.0020018162 0.015427209 -515.60731 0 1309700 -515.60731 -515.60731 0.00120006 0.0015729331 0.0011579906 0.00086925624 -515.60731 0 1309779 -515.60731 -515.60731 5.5814421e-08 -3.2499111e-05 3.1323132e-05 1.3434227e-06 -515.60731 0 Loop time of 1.23206 on 1 procs for 730 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.606624899 -515.607312111 -515.607312111 Force two-norm initial, final = 0.352881 7.26442e-08 Force max component initial, final = 0.263919 2.56745e-08 Final line search alpha, max atom move = 1 2.56745e-08 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0839 | 1.0839 | 1.0839 | 0.0 | 87.97 Neigh | 0.029428 | 0.029428 | 0.029428 | 0.0 | 2.39 Comm | 0.029907 | 0.029907 | 0.029907 | 0.0 | 2.43 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.02 Modify | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.07 Other | | 0.08776 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27968 ave 27968 max 27968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27968 Ave neighs/atom = 241.103 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 : 1309779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309779 -515.48507 -515.48507 135.4814 10.47447 -126.06849 522.03823 -515.48507 0 1309800 -515.48643 -515.48643 -45.799373 -73.304478 70.836243 -134.92988 -515.48643 0 1309900 -515.4866 -515.4866 -3.875639 -2.7298919 -5.2109135 -3.6861117 -515.4866 0 1310000 -515.4866 -515.4866 -1.8908647 -2.6505605 -0.014402154 -3.0076315 -515.4866 0 1310100 -515.4866 -515.4866 -0.26906014 -0.08118172 -0.71201284 -0.013985859 -515.4866 0 1310200 -515.4866 -515.4866 0.031795148 0.097811613 -0.027166603 0.024740433 -515.4866 0 1310285 -515.4866 -515.4866 -0.0004168038 -0.00051710501 -0.00056579757 -0.00016750881 -515.4866 0 Loop time of 0.895713 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 = -515.485071985 -515.4865977 -515.4865977 Force two-norm initial, final = 0.462216 1.95184e-06 Force max component initial, final = 0.412427 4.47072e-07 Final line search alpha, max atom move = 1 4.47072e-07 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77392 | 0.77392 | 0.77392 | 0.0 | 86.40 Neigh | 0.035504 | 0.035504 | 0.035504 | 0.0 | 3.96 Comm | 0.022127 | 0.022127 | 0.022127 | 0.0 | 2.47 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.07 Other | | 0.06345 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27964 ave 27964 max 27964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27964 Ave neighs/atom = 241.069 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 : 1310285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310285 -515.32895 -515.32895 172.21778 -124.87854 -63.548073 705.07994 -515.32895 0 1310300 -515.33128 -515.33128 -22.101949 -10.432959 -37.07518 -18.797707 -515.33128 0 1310400 -515.33163 -515.33163 6.4594537 4.0350604 2.2875728 13.055728 -515.33163 0 1310500 -515.33164 -515.33164 -0.16633809 1.0036408 0.062606608 -1.5652617 -515.33164 0 1310600 -515.33164 -515.33164 0.67162643 0.97865464 0.10683468 0.92938996 -515.33164 0 1310700 -515.33164 -515.33164 0.0044478233 0.024632233 0.0071203403 -0.018409104 -515.33164 0 1310800 -515.33164 -515.33164 -7.7337724e-06 -4.8427532e-05 0.00023190981 -0.0002066836 -515.33164 0 1310900 -515.33164 -515.33164 -5.2608474e-07 -0.00010051333 0.00023446218 -0.00013552711 -515.33164 0 1310931 -515.33164 -515.33164 9.4630991e-07 1.2585057e-05 -2.5229025e-05 1.5482898e-05 -515.33164 0 Loop time of 1.14036 on 1 procs for 646 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.328947008 -515.331636723 -515.331636723 Force two-norm initial, final = 0.615089 2.76987e-08 Force max component initial, final = 0.557114 1.9938e-08 Final line search alpha, max atom move = 1 1.9938e-08 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98743 | 0.98743 | 0.98743 | 0.0 | 86.59 Neigh | 0.042905 | 0.042905 | 0.042905 | 0.0 | 3.76 Comm | 0.02783 | 0.02783 | 0.02783 | 0.0 | 2.44 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.07 Other | | 0.08124 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27936 ave 27936 max 27936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27936 Ave neighs/atom = 240.828 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 : 1310931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310931 -515.14753 -515.14753 214.95282 -221.09073 -6.338178 872.28737 -515.14753 0 1311000 -515.1515 -515.1515 -12.106055 -18.576905 -14.149784 -3.5914759 -515.1515 0 1311100 -515.1516 -515.1516 -3.0733869 -1.4365514 -1.5283592 -6.25525 -515.1516 0 1311200 -515.15161 -515.15161 -0.084723386 -0.042604582 0.18035765 -0.39192323 -515.15161 0 1311300 -515.15161 -515.15161 0.14412986 0.11375717 0.16898331 0.14964909 -515.15161 0 1311400 -515.15161 -515.15161 0.0046148866 0.010667429 -9.9829693e-05 0.0032770603 -515.15161 0 1311500 -515.15161 -515.15161 0.00013455723 -0.00016480683 -0.00040941558 0.00097789411 -515.15161 0 1311600 -515.15161 -515.15161 4.573361e-07 1.1284291e-06 -4.7861479e-07 7.2219398e-07 -515.15161 0 1311700 -515.15161 -515.15161 -1.503911e-07 -2.1195844e-07 -1.1777762e-07 -1.2143724e-07 -515.15161 0 1311730 -515.15161 -515.15161 3.5816357e-09 4.9119237e-09 1.1161452e-09 4.7168382e-09 -515.15161 0 Loop time of 1.40716 on 1 procs for 799 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.147532601 -515.151605585 -515.151605585 Force two-norm initial, final = 0.764627 1.14196e-11 Force max component initial, final = 0.68937 3.8837e-12 Final line search alpha, max atom move = 1 3.8837e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2283 | 1.2283 | 1.2283 | 0.0 | 87.29 Neigh | 0.042112 | 0.042112 | 0.042112 | 0.0 | 2.99 Comm | 0.034018 | 0.034018 | 0.034018 | 0.0 | 2.42 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.02 Modify | 0.00093913 | 0.00093913 | 0.00093913 | 0.0 | 0.07 Other | | 0.1015 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27932 ave 27932 max 27932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27932 Ave neighs/atom = 240.793 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1311730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311730 -514.9526 -514.9526 264.11876 -262.39561 41.755876 1012.996 -514.9526 0 1311800 -514.95799 -514.95799 -5.3168807 -10.941543 -1.7781028 -3.2309963 -514.95799 0 1311900 -514.95812 -514.95812 1.8815515 3.4694776 1.365603 0.80957372 -514.95812 0 1312000 -514.95812 -514.95812 -3.7961022 -3.7926162 -1.9972938 -5.5983965 -514.95812 0 1312100 -514.95812 -514.95812 -1.7021497 -0.94109498 -3.7251985 -0.44015579 -514.95812 0 1312200 -514.95812 -514.95812 -0.0056511411 -0.0061565267 -0.0099404304 -0.00085646616 -514.95812 0 1312248 -514.95812 -514.95812 -0.00054008083 -0.00060182643 0.00024918748 -0.0012676035 -514.95812 0 Loop time of 0.892741 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 = -514.95259994 -514.958116406 -514.958116406 Force two-norm initial, final = 0.885546 3.86688e-06 Force max component initial, final = 0.800794 1.00197e-06 Final line search alpha, max atom move = 1 1.00197e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76402 | 0.76402 | 0.76402 | 0.0 | 85.58 Neigh | 0.044007 | 0.044007 | 0.044007 | 0.0 | 4.93 Comm | 0.022182 | 0.022182 | 0.022182 | 0.0 | 2.48 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.07 Other | | 0.06181 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27928 ave 27928 max 27928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27928 Ave neighs/atom = 240.759 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1312248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312248 -514.7572 -514.7572 320.54524 -239.44193 79.393616 1121.684 -514.7572 0 1312300 -514.76377 -514.76377 35.362478 23.807388 12.43729 69.842755 -514.76377 0 1312400 -514.76404 -514.76404 -8.8589189 -13.638175 -3.7641455 -9.174436 -514.76404 0 1312500 -514.76404 -514.76404 -3.1703573 -0.0023123205 -5.8602592 -3.6485003 -514.76404 0 1312600 -514.76404 -514.76404 -0.36156848 -2.2326598 0.079420388 1.068534 -514.76404 0 1312700 -514.76404 -514.76404 -1.3673435 -1.306254 -2.7154017 -0.080374774 -514.76404 0 1312800 -514.76404 -514.76404 -0.35993768 -0.32960768 -0.22957027 -0.5206351 -514.76404 0 1312900 -514.76404 -514.76404 -0.091678386 -0.11793136 0.019701595 -0.1768054 -514.76404 0 1313000 -514.76404 -514.76404 0.1044986 0.10079894 0.13038637 0.082310477 -514.76404 0 1313100 -514.76404 -514.76404 -0.0055944229 -0.008933979 0.036706576 -0.044555866 -514.76404 0 1313188 -514.76404 -514.76404 -0.00098231041 -0.0016529959 -0.0009396377 -0.00035429758 -514.76404 0 Loop time of 1.63808 on 1 procs for 940 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.757196671 -514.764040423 -514.764040423 Force two-norm initial, final = 0.968605 1.57649e-06 Force max component initial, final = 0.887044 1.30808e-06 Final line search alpha, max atom move = 1 1.30808e-06 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4193 | 1.4193 | 1.4193 | 0.0 | 86.65 Neigh | 0.061868 | 0.061868 | 0.061868 | 0.0 | 3.78 Comm | 0.040173 | 0.040173 | 0.040173 | 0.0 | 2.45 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.01 Modify | 0.0010421 | 0.0010421 | 0.0010421 | 0.0 | 0.06 Other | | 0.1155 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27920 ave 27920 max 27920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27920 Ave neighs/atom = 240.69 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 : 1313188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313188 -514.57424 -514.57424 376.09883 -159.10776 106.87286 1180.5314 -514.57424 0 1313200 -514.5797 -514.5797 -137.67406 -222.04607 -429.76633 238.79021 -514.5797 0 1313300 -514.58199 -514.58199 -1.7096617 -1.9815319 -1.3393018 -1.8081513 -514.58199 0 1313400 -514.58201 -514.58201 -0.22268098 0.15340188 -0.020020866 -0.80142394 -514.58201 0 1313500 -514.58201 -514.58201 -0.42508872 -0.3635583 0.0080724745 -0.91978032 -514.58201 0 1313600 -514.58201 -514.58201 0.051582463 0.092235097 -0.31964812 0.38216042 -514.58201 0 1313700 -514.58201 -514.58201 -0.00014813181 0.0029630244 0.0003408428 -0.0037482626 -514.58201 0 1313783 -514.58201 -514.58201 0.0038732266 0.005540956 0.0022638235 0.0038149001 -514.58201 0 Loop time of 1.03508 on 1 procs for 595 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.574237651 -514.582007775 -514.582007775 Force two-norm initial, final = 1.0046 5.6807e-06 Force max component initial, final = 0.934033 4.38715e-06 Final line search alpha, max atom move = 1 4.38715e-06 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87445 | 0.87445 | 0.87445 | 0.0 | 84.48 Neigh | 0.062568 | 0.062568 | 0.062568 | 0.0 | 6.04 Comm | 0.026232 | 0.026232 | 0.026232 | 0.0 | 2.53 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 0.07 Other | | 0.07095 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27908 ave 27908 max 27908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27908 Ave neighs/atom = 240.586 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1313783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313783 -514.4146 -514.4146 412.68265 -50.380734 118.99939 1169.4293 -514.4146 0 1313800 -514.42083 -514.42083 644.69421 285.92893 939.75558 708.39811 -514.42083 0 1313900 -514.42251 -514.42251 -28.210496 -18.490448 -30.611959 -35.52908 -514.42251 0 1314000 -514.42253 -514.42253 1.4579118 4.3735289 -0.14820147 0.14840815 -514.42253 0 1314100 -514.42253 -514.42253 2.9918703 1.305705 3.7915156 3.8783903 -514.42253 0 1314200 -514.42253 -514.42253 -0.098681137 -0.24715686 -0.064527639 0.01564109 -514.42253 0 1314300 -514.42253 -514.42253 -0.024986253 0.059533893 -0.090315871 -0.044176781 -514.42253 0 1314400 -514.42253 -514.42253 -0.00051004409 -0.0014508246 0.0013061049 -0.0013854126 -514.42253 0 1314500 -514.42253 -514.42253 -0.0024018185 -0.0024112933 -0.0024656269 -0.0023285353 -514.42253 0 1314591 -514.42253 -514.42253 -2.238675e-09 -1.5020584e-08 6.2911364e-09 2.013423e-09 -514.42253 0 Loop time of 1.41825 on 1 procs for 808 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.414600682 -514.422533116 -514.422533116 Force two-norm initial, final = 0.98557 6.69717e-11 Force max component initial, final = 0.925806 1.52515e-11 Final line search alpha, max atom move = 1 1.52515e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2177 | 1.2177 | 1.2177 | 0.0 | 85.86 Neigh | 0.063112 | 0.063112 | 0.063112 | 0.0 | 4.45 Comm | 0.03569 | 0.03569 | 0.03569 | 0.0 | 2.52 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.0009377 | 0.0009377 | 0.0009377 | 0.0 | 0.07 Other | | 0.1006 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27892 ave 27892 max 27892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27892 Ave neighs/atom = 240.448 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 : 1314591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314591 -514.28525 -514.28525 415.58567 53.540977 111.98149 1081.2345 -514.28525 0 1314600 -514.28975 -514.28975 -137.02972 -211.1863 -180.68914 -19.21372 -514.28975 0 1314700 -514.29228 -514.29228 16.048341 10.922364 30.267285 6.9553754 -514.29228 0 1314800 -514.29236 -514.29236 2.1861485 2.0497523 0.72606168 3.7826314 -514.29236 0 1314900 -514.29236 -514.29236 0.010278885 1.0399256 -0.52616818 -0.48292075 -514.29236 0 1315000 -514.29236 -514.29236 0.091308518 0.56231914 0.3220205 -0.61041409 -514.29236 0 1315100 -514.29236 -514.29236 0.016508259 0.075314698 0.0055401671 -0.031330087 -514.29236 0 1315200 -514.29236 -514.29236 0.0058695998 0.03169717 0.0031019698 -0.017190341 -514.29236 0 1315300 -514.29236 -514.29236 9.3775813e-05 -0.00012353828 4.7277068e-05 0.00035758865 -514.29236 0 1315304 -514.29236 -514.29236 -0.0031365685 0.0072249289 0.0073304605 -0.023965095 -514.29236 0 Loop time of 1.27798 on 1 procs for 713 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.285247896 -514.292361921 -514.292361921 Force two-norm initial, final = 0.909149 2.13054e-05 Force max component initial, final = 0.856579 1.89873e-05 Final line search alpha, max atom move = 1 1.89873e-05 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0895 | 1.0895 | 1.0895 | 0.0 | 85.25 Neigh | 0.064093 | 0.064093 | 0.064093 | 0.0 | 5.02 Comm | 0.032117 | 0.032117 | 0.032117 | 0.0 | 2.51 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.07 Other | | 0.09129 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27842 ave 27842 max 27842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27842 Ave neighs/atom = 240.017 Neighbor list builds = 95 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1315304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315304 -514.18854 -514.18854 381.24292 130.71427 90.746366 922.26812 -514.18854 0 1315400 -514.1939 -514.1939 -11.600426 22.568193 -27.614505 -29.754967 -514.1939 0 1315500 -514.19397 -514.19397 -5.3989362 -5.5017801 -8.7698504 -1.925178 -514.19397 0 1315600 -514.19397 -514.19397 0.38700339 -1.325357 -2.3802147 4.8665819 -514.19397 0 1315700 -514.19398 -514.19398 0.42132207 0.56155795 0.65938811 0.043020143 -514.19398 0 1315800 -514.19398 -514.19398 0.039314064 -0.027951804 0.089945348 0.055948649 -514.19398 0 1315852 -514.19398 -514.19398 0.014979171 0.022934911 0.038906132 -0.016903531 -514.19398 0 Loop time of 1.02475 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 = -514.188539766 -514.193976167 -514.193976167 Force two-norm initial, final = 0.779568 6.06278e-05 Force max component initial, final = 0.731176 3.08652e-05 Final line search alpha, max atom move = 1 3.08652e-05 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84983 | 0.84983 | 0.84983 | 0.0 | 82.93 Neigh | 0.076606 | 0.076606 | 0.076606 | 0.0 | 7.48 Comm | 0.026623 | 0.026623 | 0.026623 | 0.0 | 2.60 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.01 Modify | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.06 Other | | 0.07094 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27802 ave 27802 max 27802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27802 Ave neighs/atom = 239.672 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 : 1315852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315852 -514.12314 -514.12314 311.61418 164.5372 63.395954 706.90939 -514.12314 0 1315900 -514.12625 -514.12625 79.898795 175.07178 137.05548 -72.430874 -514.12625 0 1316000 -514.12648 -514.12648 -6.919602 -9.0623239 -8.7904256 -2.9060567 -514.12648 0 1316100 -514.12648 -514.12648 -2.6515437 3.0866762 -5.6281183 -5.4131889 -514.12648 0 1316200 -514.12648 -514.12648 -0.29650509 -0.63351891 -0.14105311 -0.11494324 -514.12648 0 1316300 -514.12648 -514.12648 -0.00073855596 0.0015318722 0.0022119684 -0.0059595085 -514.12648 0 1316331 -514.12648 -514.12648 8.4466706e-05 -5.4109505e-05 0.00015406622 0.0001534434 -514.12648 0 Loop time of 0.865642 on 1 procs for 479 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.123138505 -514.126479938 -514.126479938 Force two-norm initial, final = 0.605102 1.22933e-06 Force max component initial, final = 0.560827 2.83134e-07 Final line search alpha, max atom move = 1 2.83134e-07 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72877 | 0.72877 | 0.72877 | 0.0 | 84.19 Neigh | 0.052613 | 0.052613 | 0.052613 | 0.0 | 6.08 Comm | 0.022103 | 0.022103 | 0.022103 | 0.0 | 2.55 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00061774 | 0.00061774 | 0.00061774 | 0.0 | 0.07 Other | | 0.0614 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27741 ave 27741 max 27741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27741 Ave neighs/atom = 239.147 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 : 1316331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316331 -514.08595 -514.08595 208.96755 141.9184 34.129977 450.85428 -514.08595 0 1316400 -514.08733 -514.08733 -9.2958298 -15.629033 -6.166459 -6.0919974 -514.08733 0 1316500 -514.08737 -514.08737 -0.32837375 0.44157966 -0.38676064 -1.0399403 -514.08737 0 1316600 -514.08737 -514.08737 0.33510912 0.43056042 0.31945022 0.25531672 -514.08737 0 1316700 -514.08737 -514.08737 -0.002088116 0.027373347 0.0014923696 -0.035130065 -514.08737 0 1316800 -514.08737 -514.08737 -0.00067519909 -0.0024688687 0.0022424153 -0.0017991439 -514.08737 0 1316900 -514.08737 -514.08737 -6.6710974e-09 -2.0013543e-06 -5.5461636e-07 2.5359573e-06 -514.08737 0 1316998 -514.08737 -514.08737 2.3735826e-07 2.6002193e-07 1.6356072e-07 2.8849214e-07 -514.08737 0 Loop time of 1.17032 on 1 procs for 667 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.085952738 -514.087368938 -514.087368938 Force two-norm initial, final = 0.392573 3.34904e-10 Force max component initial, final = 0.35789 2.29022e-10 Final line search alpha, max atom move = 1 2.29022e-10 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.012 | 1.012 | 1.012 | 0.0 | 86.47 Neigh | 0.043993 | 0.043993 | 0.043993 | 0.0 | 3.76 Comm | 0.029104 | 0.029104 | 0.029104 | 0.0 | 2.49 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.01 Modify | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.07 Other | | 0.08431 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27705 ave 27705 max 27705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27705 Ave neighs/atom = 238.836 Neighbor list builds = 69 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1316998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316998 -514.07392 -514.07392 80.898469 67.326576 4.1360733 171.23276 -514.07392 0 1317000 -514.07392 -514.07392 2.848802 14.062636 31.115528 -36.631758 -514.07392 0 1317100 -514.07414 -514.07414 -16.865637 -2.145394 -34.887762 -13.563755 -514.07414 0 1317200 -514.07415 -514.07415 0.61194922 -0.39432548 1.6068217 0.62335144 -514.07415 0 1317300 -514.07415 -514.07415 -1.3401389 -3.0606686 -0.54704849 -0.41269976 -514.07415 0 1317400 -514.07415 -514.07415 -0.29511122 -0.16655798 -0.55929776 -0.15947792 -514.07415 0 1317500 -514.07415 -514.07415 0.0072014203 -0.014838373 -0.028264882 0.064707515 -514.07415 0 1317600 -514.07415 -514.07415 0.017433996 0.050984686 -0.0129081 0.014225401 -514.07415 0 1317700 -514.07415 -514.07415 0.00019499175 0.00063296695 0.00043746052 -0.00048545223 -514.07415 0 1317800 -514.07415 -514.07415 8.1304753e-06 4.8870569e-06 1.1134643e-05 8.3697256e-06 -514.07415 0 1317900 -514.07415 -514.07415 3.166325e-08 2.1948137e-07 -3.999015e-08 -8.4501473e-08 -514.07415 0 1317915 -514.07415 -514.07415 -1.0614026e-08 -9.760167e-09 -1.0136197e-08 -1.1945713e-08 -514.07415 0 Loop time of 1.59886 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 = -514.073918079 -514.074150852 -514.074150852 Force two-norm initial, final = 0.152658 1.8545e-11 Force max component initial, final = 0.135978 9.48647e-12 Final line search alpha, max atom move = 1 9.48647e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3919 | 1.3919 | 1.3919 | 0.0 | 87.05 Neigh | 0.050344 | 0.050344 | 0.050344 | 0.0 | 3.15 Comm | 0.038871 | 0.038871 | 0.038871 | 0.0 | 2.43 Output | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.02 Modify | 0.0011036 | 0.0011036 | 0.0011036 | 0.0 | 0.07 Other | | 0.1164 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27723 ave 27723 max 27723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27723 Ave neighs/atom = 238.991 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 : 1317915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317915 -514.08552 -514.08552 -56.611361 -30.938705 -25.472104 -113.42328 -514.08552 0 1318000 -514.08566 -514.08566 8.471918 10.960614 19.072951 -4.6178106 -514.08566 0 1318100 -514.08567 -514.08567 1.2551599 1.3926837 -0.34973016 2.722526 -514.08567 0 1318200 -514.08567 -514.08567 1.319131 2.482791 1.1048064 0.36979553 -514.08567 0 1318300 -514.08567 -514.08567 0.083809162 0.044031937 0.19407534 0.013320212 -514.08567 0 1318400 -514.08567 -514.08567 -0.0073794324 -0.005945737 -0.0081843929 -0.0080081672 -514.08567 0 1318425 -514.08567 -514.08567 -0.0058587423 -0.00076288589 -0.0081543969 -0.0086589441 -514.08567 0 Loop time of 0.90686 on 1 procs for 510 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.085523298 -514.085671806 -514.085671806 Force two-norm initial, final = 0.102555 1.10278e-05 Force max component initial, final = 0.0900839 6.87702e-06 Final line search alpha, max atom move = 1 6.87702e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76998 | 0.76998 | 0.76998 | 0.0 | 84.91 Neigh | 0.048821 | 0.048821 | 0.048821 | 0.0 | 5.38 Comm | 0.023059 | 0.023059 | 0.023059 | 0.0 | 2.54 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 0.07 Other | | 0.06426 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27721 ave 27721 max 27721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27721 Ave neighs/atom = 238.974 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 : 1318425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318425 -514.12149 -514.12149 -187.09175 -119.21549 -54.358194 -387.70158 -514.12149 0 1318500 -514.12258 -514.12258 8.1186656 15.869336 10.021792 -1.5351306 -514.12258 0 1318600 -514.12264 -514.12264 -3.2539224 -3.31774 -4.7151678 -1.7288594 -514.12264 0 1318700 -514.12265 -514.12265 -2.1452079 -1.2479542 -4.0361855 -1.1514842 -514.12265 0 1318800 -514.12265 -514.12265 -0.43341874 -0.86285621 0.28648966 -0.72388967 -514.12265 0 1318900 -514.12265 -514.12265 -0.4892207 -1.7905069 0.055040893 0.26780386 -514.12265 0 1319000 -514.12265 -514.12265 0.055771527 0.011797927 0.16069505 -0.0051783932 -514.12265 0 1319100 -514.12265 -514.12265 -0.0077156163 0.0044514832 -0.014497647 -0.013100685 -514.12265 0 1319144 -514.12265 -514.12265 -6.4603044e-06 -0.0015627183 -0.00083581556 0.0023791529 -514.12265 0 Loop time of 1.24228 on 1 procs for 719 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.121485252 -514.122647854 -514.122647854 Force two-norm initial, final = 0.340912 2.43294e-06 Force max component initial, final = 0.30789 1.88926e-06 Final line search alpha, max atom move = 1 1.88926e-06 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0672 | 1.0672 | 1.0672 | 0.0 | 85.91 Neigh | 0.054803 | 0.054803 | 0.054803 | 0.0 | 4.41 Comm | 0.030899 | 0.030899 | 0.030899 | 0.0 | 2.49 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00083017 | 0.00083017 | 0.00083017 | 0.0 | 0.07 Other | | 0.08838 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27715 ave 27715 max 27715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27715 Ave neighs/atom = 238.922 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 : 1319144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319144 -514.18424 -514.18424 -296.59816 -167.00466 -81.811944 -640.97787 -514.18424 0 1319200 -514.18707 -514.18707 -82.932243 -39.822484 -45.084965 -163.88928 -514.18707 0 1319300 -514.1872 -514.1872 -2.6643134 -11.777533 5.3629606 -1.578368 -514.1872 0 1319400 -514.1872 -514.1872 5.7103177 5.6558731 2.3114157 9.1636644 -514.1872 0 1319500 -514.1872 -514.1872 -0.4957492 3.4156398 -0.61695329 -4.2859341 -514.1872 0 1319600 -514.1872 -514.1872 0.012609469 0.021005723 0.018556186 -0.0017335022 -514.1872 0 1319700 -514.1872 -514.1872 -0.0015078702 -0.0020247938 -0.0013085539 -0.0011902628 -514.1872 0 1319800 -514.1872 -514.1872 -7.0215746e-06 -0.0003097173 -3.0420821e-05 0.0003190734 -514.1872 0 1319900 -514.1872 -514.1872 -9.5268446e-09 4.4949848e-07 -4.7707826e-07 -1.0007527e-09 -514.1872 0 1319967 -514.1872 -514.1872 -9.5399621e-09 -5.7713193e-09 -1.1584231e-08 -1.1264336e-08 -514.1872 0 Loop time of 1.42615 on 1 procs for 823 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 = -514.184238309 -514.187201139 -514.187201139 Force two-norm initial, final = 0.555662 1.98166e-11 Force max component initial, final = 0.508854 9.19169e-12 Final line search alpha, max atom move = 1 9.19169e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2362 | 1.2362 | 1.2362 | 0.0 | 86.68 Neigh | 0.050113 | 0.050113 | 0.050113 | 0.0 | 3.51 Comm | 0.035408 | 0.035408 | 0.035408 | 0.0 | 2.48 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00096011 | 0.00096011 | 0.00096011 | 0.0 | 0.07 Other | | 0.1033 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27773 ave 27773 max 27773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27773 Ave neighs/atom = 239.422 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 : 1319967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319967 -514.27674 -514.27674 -382.78654 -165.94994 -107.37444 -875.03522 -514.27674 0 1320000 -514.28117 -514.28117 -98.924376 -113.80345 -63.497851 -119.47183 -514.28117 0 1320100 -514.28182 -514.28182 -24.163021 -11.251112 -53.675595 -7.562356 -514.28182 0 1320200 -514.28189 -514.28189 -4.9953215 -5.3158757 -6.7399096 -2.9301792 -514.28189 0 1320300 -514.28189 -514.28189 -2.3668676 -1.0114751 -3.699178 -2.3899497 -514.28189 0 1320400 -514.28189 -514.28189 -0.14842864 -0.46034024 -0.05832655 0.073380864 -514.28189 0 1320500 -514.28189 -514.28189 -0.009036734 -0.012117291 1.3008074e-05 -0.015005919 -514.28189 0 1320600 -514.28189 -514.28189 -0.0037058492 -0.0046337234 -0.0090291705 0.0025453463 -514.28189 0 1320700 -514.28189 -514.28189 2.210474e-06 2.2461595e-06 2.2399328e-06 2.1453298e-06 -514.28189 0 1320782 -514.28189 -514.28189 -1.2271589e-06 -1.5936806e-06 -1.3227918e-06 -7.6500427e-07 -514.28189 0 Loop time of 1.48584 on 1 procs for 815 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.276742114 -514.281890031 -514.281890031 Force two-norm initial, final = 0.747073 1.7537e-09 Force max component initial, final = 0.694299 1.26376e-09 Final line search alpha, max atom move = 1 1.26376e-09 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2236 | 1.2236 | 1.2236 | 0.0 | 82.35 Neigh | 0.1201 | 0.1201 | 0.1201 | 0.0 | 8.08 Comm | 0.039469 | 0.039469 | 0.039469 | 0.0 | 2.66 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00099683 | 0.00099683 | 0.00099683 | 0.0 | 0.07 Other | | 0.1015 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27832 ave 27832 max 27832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27832 Ave neighs/atom = 239.931 Neighbor list builds = 176 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 : 1320782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320782 -514.4013 -514.4013 -449.06029 -130.36477 -129.60091 -1087.2152 -514.4013 0 1320800 -514.40693 -514.40693 601.9627 317.89762 1183.6364 304.35409 -514.40693 0 1320900 -514.40851 -514.40851 -73.285513 -171.40846 14.882195 -63.330269 -514.40851 0 1321000 -514.40857 -514.40857 5.18186 3.970626 6.9368122 4.6381417 -514.40857 0 1321100 -514.40857 -514.40857 1.7354311 1.9215267 0.76398164 2.5207851 -514.40857 0 1321200 -514.40857 -514.40857 0.2670818 0.29874592 0.35751635 0.14498312 -514.40857 0 1321300 -514.40857 -514.40857 0.031309762 0.028406489 0.065517849 4.9486612e-06 -514.40857 0 1321400 -514.40857 -514.40857 0.041092946 -0.0013126608 0.078996987 0.045594511 -514.40857 0 1321410 -514.40857 -514.40857 0.050578115 0.14122803 0.043789075 -0.033282758 -514.40857 0 Loop time of 1.11894 on 1 procs for 628 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.401299279 -514.408574071 -514.408574071 Force two-norm initial, final = 0.917826 0.000131593 Force max component initial, final = 0.862083 0.000111905 Final line search alpha, max atom move = 1 0.000111905 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94556 | 0.94556 | 0.94556 | 0.0 | 84.51 Neigh | 0.065412 | 0.065412 | 0.065412 | 0.0 | 5.85 Comm | 0.028434 | 0.028434 | 0.028434 | 0.0 | 2.54 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 0.07 Other | | 0.07862 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27887 ave 27887 max 27887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27887 Ave neighs/atom = 240.405 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 : 1321410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321410 -514.55781 -514.55781 -484.39132 -60.372107 -141.02434 -1251.7775 -514.55781 0 1321500 -514.56632 -514.56632 -26.546878 -43.223782 -9.0933281 -27.323523 -514.56632 0 1321600 -514.56654 -514.56654 7.1617346 11.395574 3.1685991 6.9210311 -514.56654 0 1321700 -514.56654 -514.56654 -0.44173575 -1.9467572 2.2816011 -1.6600511 -514.56654 0 1321800 -514.56655 -514.56655 0.8515242 1.0167095 0.77219697 0.76566611 -514.56655 0 1321900 -514.56655 -514.56655 0.11692617 -0.00033999532 0.34736336 0.0037551459 -514.56655 0 1322000 -514.56655 -514.56655 0.0084856758 0.53791213 -0.29484505 -0.21761005 -514.56655 0 1322100 -514.56655 -514.56655 0.032628344 0.099379364 -0.054706351 0.053212019 -514.56655 0 1322200 -514.56655 -514.56655 -0.0021645347 -0.0012397696 -6.8390982e-05 -0.0051854437 -514.56655 0 1322300 -514.56655 -514.56655 -5.3055419e-06 -6.0694302e-06 -1.5496641e-05 5.6494458e-06 -514.56655 0 1322400 -514.56655 -514.56655 -5.2410381e-07 -6.6581487e-07 -5.9339481e-07 -3.1310173e-07 -514.56655 0 1322429 -514.56655 -514.56655 1.0886193e-08 3.6743765e-08 2.1539821e-08 -2.5625006e-08 -514.56655 0 Loop time of 1.71756 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 = -514.557805984 -514.56654551 -514.56654551 Force two-norm initial, final = 1.04912 6.33851e-11 Force max component initial, final = 0.991838 2.90916e-11 Final line search alpha, max atom move = 1 2.90916e-11 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4855 | 1.4855 | 1.4855 | 0.0 | 86.49 Neigh | 0.065837 | 0.065837 | 0.065837 | 0.0 | 3.83 Comm | 0.04261 | 0.04261 | 0.04261 | 0.0 | 2.48 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.01 Modify | 0.001137 | 0.001137 | 0.001137 | 0.0 | 0.07 Other | | 0.1222 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27918 ave 27918 max 27918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27918 Ave neighs/atom = 240.672 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 : 1322429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322429 -514.74182 -514.74182 -480.38102 36.781412 -134.84166 -1343.0828 -514.74182 0 1322500 -514.75032 -514.75032 83.566087 57.405825 9.4493119 183.84312 -514.75032 0 1322600 -514.75092 -514.75092 -39.005339 -58.776738 -26.617768 -31.621511 -514.75092 0 1322700 -514.75093 -514.75093 4.9426121 2.9120549 7.9883891 3.9273923 -514.75093 0 1322800 -514.75093 -514.75093 -0.27600065 -2.8286472 3.532213 -1.5315678 -514.75093 0 1322900 -514.75093 -514.75093 0.023132948 0.024642062 0.019914951 0.02484183 -514.75093 0 1323000 -514.75093 -514.75093 0.0020274273 0.00092977974 0.002853623 0.002298879 -514.75093 0 1323050 -514.75093 -514.75093 0.00013202461 0.00020633714 0.00011903668 7.0700009e-05 -514.75093 0 Loop time of 1.16022 on 1 procs for 621 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.741815779 -514.750932079 -514.750932079 Force two-norm initial, final = 1.12278 2.28818e-07 Force max component initial, final = 1.0634 1.63244e-07 Final line search alpha, max atom move = 1 1.63244e-07 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95715 | 0.95715 | 0.95715 | 0.0 | 82.50 Neigh | 0.090677 | 0.090677 | 0.090677 | 0.0 | 7.82 Comm | 0.030748 | 0.030748 | 0.030748 | 0.0 | 2.65 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 0.07 Other | | 0.08069 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27918 ave 27918 max 27918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27918 Ave neighs/atom = 240.672 Neighbor list builds = 136 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 : 1323050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323050 -514.94403 -514.94403 -442.04831 134.15014 -110.32418 -1349.9709 -514.94403 0 1323100 -514.95198 -514.95198 9.2767869 14.909908 9.3811689 3.5392842 -514.95198 0 1323200 -514.95244 -514.95244 -0.91955023 2.7520827 -2.4417839 -3.0689495 -514.95244 0 1323300 -514.95245 -514.95245 -0.13211879 -0.19813146 -0.16581403 -0.032410894 -514.95245 0 1323400 -514.95245 -514.95245 -0.0039290282 -0.014052476 0.19200256 -0.18973716 -514.95245 0 1323500 -514.95245 -514.95245 -2.0385656e-05 -2.5388152e-05 -9.9102043e-06 -2.5858611e-05 -514.95245 0 1323600 -514.95245 -514.95245 -5.3521689e-09 -1.4844784e-08 -2.4592136e-09 1.2474907e-09 -514.95245 0 1323684 -514.95245 -514.95245 5.0144325e-09 1.9885127e-08 1.3166606e-08 -1.8008435e-08 -514.95245 0 Loop time of 1.11112 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 = -514.944031713 -514.952451723 -514.952451723 Force two-norm initial, final = 1.13137 2.70707e-11 Force max component initial, final = 1.06814 1.57223e-11 Final line search alpha, max atom move = 1 1.57223e-11 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94287 | 0.94287 | 0.94287 | 0.0 | 84.86 Neigh | 0.059546 | 0.059546 | 0.059546 | 0.0 | 5.36 Comm | 0.028114 | 0.028114 | 0.028114 | 0.0 | 2.53 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 0.07 Other | | 0.07971 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27926 ave 27926 max 27926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27926 Ave neighs/atom = 240.741 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 : 1323684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323684 -515.15169 -515.15169 -385.59059 195.35629 -73.474551 -1278.6535 -515.15169 0 1323700 -515.15744 -515.15744 63.867653 29.178055 34.35213 128.07277 -515.15744 0 1323800 -515.15868 -515.15868 -2.8604966 9.8191108 -14.683587 -3.7170141 -515.15868 0 1323900 -515.15869 -515.15869 -0.26331555 0.23960519 -0.63788841 -0.39166344 -515.15869 0 1324000 -515.15869 -515.15869 1.8685426 1.8620501 1.4263151 2.3172625 -515.15869 0 1324100 -515.15869 -515.15869 -9.2430231e-05 0.00310065 -0.0029883567 -0.00038958398 -515.15869 0 1324200 -515.15869 -515.15869 -2.440409e-05 -3.0856922e-05 -2.7537619e-05 -1.481773e-05 -515.15869 0 1324278 -515.15869 -515.15869 1.5941906e-07 -1.3631078e-07 1.5051408e-07 4.6405389e-07 -515.15869 0 Loop time of 1.02817 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 = -515.15168654 -515.158694986 -515.158694986 Force two-norm initial, final = 1.07693 4.99154e-10 Force max component initial, final = 1.01114 3.67011e-10 Final line search alpha, max atom move = 1 3.67011e-10 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87493 | 0.87493 | 0.87493 | 0.0 | 85.10 Neigh | 0.05434 | 0.05434 | 0.05434 | 0.0 | 5.29 Comm | 0.025897 | 0.025897 | 0.025897 | 0.0 | 2.52 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.07 Other | | 0.07217 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27928 ave 27928 max 27928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27928 Ave neighs/atom = 240.759 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 : 1324278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324278 -515.35073 -515.35073 -323.61618 202.6945 -26.253512 -1147.2895 -515.35073 0 1324300 -515.355 -515.355 -82.23803 -25.813954 -127.2512 -93.648933 -515.355 0 1324400 -515.35602 -515.35602 31.964506 1.3047878 31.933032 62.6557 -515.35602 0 1324500 -515.35603 -515.35603 1.0074252 -0.45786555 1.1759905 2.3041506 -515.35603 0 1324600 -515.35603 -515.35603 -0.11044189 0.070353597 -0.28041774 -0.12126154 -515.35603 0 1324700 -515.35603 -515.35603 -0.14184956 -0.1172466 -0.46185087 0.15354881 -515.35603 0 1324800 -515.35603 -515.35603 -0.00068509461 -0.0082707751 0.00091251202 0.0053029793 -515.35603 0 1324880 -515.35603 -515.35603 -2.2179503e-05 -1.3971487e-05 -2.5020259e-05 -2.7546762e-05 -515.35603 0 Loop time of 1.06094 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 = -515.350732201 -515.356030757 -515.356030757 Force two-norm initial, final = 0.968961 3.58943e-08 Force max component initial, final = 0.90686 2.17772e-08 Final line search alpha, max atom move = 1 2.17772e-08 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88741 | 0.88741 | 0.88741 | 0.0 | 83.64 Neigh | 0.071218 | 0.071218 | 0.071218 | 0.0 | 6.71 Comm | 0.027505 | 0.027505 | 0.027505 | 0.0 | 2.59 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 0.07 Other | | 0.07394 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27936 ave 27936 max 27936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27936 Ave neighs/atom = 240.828 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 : 1324880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324880 -515.52782 -515.52782 -263.7523 151.96128 29.955773 -973.17395 -515.52782 0 1324900 -515.53097 -515.53097 60.865612 -51.483395 139.1483 94.931934 -515.53097 0 1325000 -515.53142 -515.53142 0.043398574 -11.767202 -11.129439 23.026837 -515.53142 0 1325100 -515.53142 -515.53142 0.58797016 1.7694374 -1.3473493 1.3418224 -515.53142 0 1325200 -515.53142 -515.53142 1.4703244 2.5250484 1.5948044 0.29112033 -515.53142 0 1325300 -515.53142 -515.53142 0.0018576629 -0.015675985 0.00060134141 0.020647632 -515.53142 0 1325400 -515.53142 -515.53142 0.00055302764 0.012807794 -0.0024615208 -0.0086871904 -515.53142 0 1325500 -515.53142 -515.53142 3.7156393e-06 -7.8320824e-06 1.0571338e-06 1.7921866e-05 -515.53142 0 1325600 -515.53142 -515.53142 4.0163122e-08 -7.6127142e-08 2.3536317e-07 -3.8746667e-08 -515.53142 0 1325640 -515.53142 -515.53142 1.7473241e-07 -6.1365138e-07 8.0517903e-07 3.3266959e-07 -515.53142 0 Loop time of 1.2717 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 = -515.527815199 -515.531420517 -515.531420517 Force two-norm initial, final = 0.819765 8.5026e-10 Force max component initial, final = 0.768979 6.36094e-10 Final line search alpha, max atom move = 1 6.36094e-10 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.108 | 1.108 | 1.108 | 0.0 | 87.13 Neigh | 0.037432 | 0.037432 | 0.037432 | 0.0 | 2.94 Comm | 0.031532 | 0.031532 | 0.031532 | 0.0 | 2.48 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00084233 | 0.00084233 | 0.00084233 | 0.0 | 0.07 Other | | 0.09365 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27949 ave 27949 max 27949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27949 Ave neighs/atom = 240.94 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 : 1325640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325640 -515.67177 -515.67177 -207.93294 50.817301 93.741045 -768.35715 -515.67177 0 1325700 -515.67383 -515.67383 97.877961 252.56575 -3.0442292 44.112364 -515.67383 0 1325800 -515.6739 -515.6739 -6.6779324 33.394264 -21.643203 -31.784858 -515.6739 0 1325900 -515.67391 -515.67391 -0.7919477 1.1140409 -0.65076444 -2.8391196 -515.67391 0 1326000 -515.67391 -515.67391 0.29810241 1.1866747 0.30500734 -0.59737482 -515.67391 0 1326100 -515.67391 -515.67391 -0.11086913 -0.37156766 0.033940564 0.0050196943 -515.67391 0 1326200 -515.67391 -515.67391 -0.0089680845 -0.0068557375 -0.0045838099 -0.015464706 -515.67391 0 1326300 -515.67391 -515.67391 -8.9116413e-06 -2.653392e-06 1.8499998e-05 -4.258153e-05 -515.67391 0 1326400 -515.67391 -515.67391 3.5869798e-06 3.1861245e-06 3.5009138e-06 4.0739012e-06 -515.67391 0 1326423 -515.67391 -515.67391 1.955401e-08 2.7742847e-07 1.2633448e-08 -2.3139989e-07 -515.67391 0 Loop time of 1.30106 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 = -515.671767579 -515.673905651 -515.673905651 Force two-norm initial, final = 0.6454 2.88044e-10 Force max component initial, final = 0.606992 2.19106e-10 Final line search alpha, max atom move = 1 2.19106e-10 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1279 | 1.1279 | 1.1279 | 0.0 | 86.69 Neigh | 0.047881 | 0.047881 | 0.047881 | 0.0 | 3.68 Comm | 0.032008 | 0.032008 | 0.032008 | 0.0 | 2.46 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00085998 | 0.00085998 | 0.00085998 | 0.0 | 0.07 Other | | 0.09219 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27947 ave 27947 max 27947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27947 Ave neighs/atom = 240.922 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 : 1326423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326423 -515.77472 -515.77472 -156.26083 -84.177449 162.1715 -546.77655 -515.77472 0 1326500 -515.77574 -515.77574 19.91194 42.767291 -7.0572063 24.025734 -515.77574 0 1326600 -515.77576 -515.77576 -8.4394282 -5.8847256 -8.4154703 -11.018089 -515.77576 0 1326700 -515.77576 -515.77576 -0.02797173 -0.056464548 0.30615842 -0.33360906 -515.77576 0 1326800 -515.77576 -515.77576 -0.034669735 0.023025227 -0.093066202 -0.03396823 -515.77576 0 1326900 -515.77576 -515.77576 -0.0014315883 -0.0014848708 -0.001637914 -0.0011719802 -515.77576 0 1327000 -515.77576 -515.77576 -1.4854832e-06 1.5671691e-06 3.6549703e-06 -9.678589e-06 -515.77576 0 1327100 -515.77576 -515.77576 -4.7179919e-07 -5.1280474e-07 -3.908835e-07 -5.1170934e-07 -515.77576 0 1327200 -515.77576 -515.77576 -1.1242602e-09 5.2842344e-09 1.5436162e-09 -1.0200631e-08 -515.77576 0 1327212 -515.77576 -515.77576 -3.6833376e-09 -5.3029486e-09 -4.9490432e-09 -7.9802093e-10 -515.77576 0 Loop time of 1.33565 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 = -515.774724098 -515.775761452 -515.775761452 Force two-norm initial, final = 0.47732 6.55276e-12 Force max component initial, final = 0.431874 4.18803e-12 Final line search alpha, max atom move = 1 4.18803e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1647 | 1.1647 | 1.1647 | 0.0 | 87.20 Neigh | 0.040082 | 0.040082 | 0.040082 | 0.0 | 3.00 Comm | 0.032837 | 0.032837 | 0.032837 | 0.0 | 2.46 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.00090933 | 0.00090933 | 0.00090933 | 0.0 | 0.07 Other | | 0.09686 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27986 ave 27986 max 27986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27986 Ave neighs/atom = 241.259 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1327212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327212 -515.83287 -515.83287 -107.23667 -230.29385 231.15512 -322.57128 -515.83287 0 1327300 -515.83321 -515.83321 -5.9875482 5.9936347 -4.2283817 -19.727898 -515.83321 0 1327400 -515.83322 -515.83322 -1.3793009 -5.1135339 0.71716639 0.25846486 -515.83322 0 1327500 -515.83322 -515.83322 -0.39112051 -0.45344402 0.011459722 -0.73137724 -515.83322 0 1327600 -515.83322 -515.83322 -0.0007303729 0.0003597421 -0.00036465308 -0.0021862077 -515.83322 0 1327700 -515.83322 -515.83322 -1.5949365e-08 -5.9169098e-08 2.5621294e-08 -1.430029e-08 -515.83322 0 1327754 -515.83322 -515.83322 -4.2742991e-09 -4.4106496e-09 1.1987057e-08 -2.0399305e-08 -515.83322 0 Loop time of 0.964041 on 1 procs for 542 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.83286509 -515.833224363 -515.833224363 Force two-norm initial, final = 0.371631 2.39117e-11 Force max component initial, final = 0.254756 1.61113e-11 Final line search alpha, max atom move = 1 1.61113e-11 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8219 | 0.8219 | 0.8219 | 0.0 | 85.26 Neigh | 0.047303 | 0.047303 | 0.047303 | 0.0 | 4.91 Comm | 0.024333 | 0.024333 | 0.024333 | 0.0 | 2.52 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.08 Other | | 0.06966 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27946 ave 27946 max 27946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27946 Ave neighs/atom = 240.914 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 : 1327754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327754 -515.84659 -515.84659 -61.304732 -366.61186 292.43174 -109.73409 -515.84659 0 1327800 -515.84667 -515.84667 -11.5561 -18.140552 -10.005368 -6.5223794 -515.84667 0 1327900 -515.84667 -515.84667 1.1395097 0.33647552 -0.37698137 3.4590351 -515.84667 0 1328000 -515.84667 -515.84667 0.12527937 1.2251409 -0.27682759 -0.57247519 -515.84667 0 1328100 -515.84667 -515.84667 -0.14845903 -0.069045394 -0.031070117 -0.34526156 -515.84667 0 1328200 -515.84667 -515.84667 0.00031998995 0.00037834195 0.00088417437 -0.00030254647 -515.84667 0 1328300 -515.84667 -515.84667 -2.1870828e-05 -1.9864948e-05 -2.5388789e-05 -2.0358746e-05 -515.84667 0 1328400 -515.84667 -515.84667 3.3481844e-08 2.7514033e-08 4.8135642e-08 2.4795857e-08 -515.84667 0 1328464 -515.84667 -515.84667 -1.5568678e-09 -3.3756135e-09 -7.998932e-09 6.7039421e-09 -515.84667 0 Loop time of 1.2079 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 = -515.846591871 -515.846672799 -515.846672799 Force two-norm initial, final = 0.381291 1.13299e-11 Force max component initial, final = 0.289517 6.3156e-12 Final line search alpha, max atom move = 1 6.3156e-12 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0785 | 1.0785 | 1.0785 | 0.0 | 89.29 Neigh | 0.0090501 | 0.0090501 | 0.0090501 | 0.0 | 0.75 Comm | 0.028531 | 0.028531 | 0.028531 | 0.0 | 2.36 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00083232 | 0.00083232 | 0.00083232 | 0.0 | 0.07 Other | | 0.09076 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27944 ave 27944 max 27944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27944 Ave neighs/atom = 240.897 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 : 1328464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328464 -515.82013 -515.82013 -18.653708 -474.83146 338.37 80.500338 -515.82013 0 1328500 -515.82024 -515.82024 -8.5161971 -12.265517 -8.0950853 -5.187989 -515.82024 0 1328600 -515.82024 -515.82024 -0.908131 -1.4224229 1.3220061 -2.6239762 -515.82024 0 1328700 -515.82024 -515.82024 -0.95638919 -0.29514639 -1.140431 -1.4335902 -515.82024 0 1328800 -515.82024 -515.82024 -0.083465893 -0.43473647 0.17309311 0.011245682 -515.82024 0 1328874 -515.82024 -515.82024 0.002222888 0.0070426466 -0.0018264123 0.0014524297 -515.82024 0 Loop time of 0.710103 on 1 procs for 410 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.82013056 -515.820244824 -515.820244824 Force two-norm initial, final = 0.466074 6.82542e-06 Force max component initial, final = 0.374965 5.56267e-06 Final line search alpha, max atom move = 1 5.56267e-06 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63375 | 0.63375 | 0.63375 | 0.0 | 89.25 Neigh | 0.0053394 | 0.0053394 | 0.0053394 | 0.0 | 0.75 Comm | 0.016911 | 0.016911 | 0.016911 | 0.0 | 2.38 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.07 Other | | 0.05352 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27896 ave 27896 max 27896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27896 Ave neighs/atom = 240.483 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 : 1328874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328874 -515.76076 -515.76076 22.423373 -539.35303 365.34349 241.27966 -515.76076 0 1328900 -515.76109 -515.76109 4.5896194 -0.083714755 2.6860717 11.166501 -515.76109 0 1329000 -515.7611 -515.7611 -0.4244685 -0.52932546 -0.44149143 -0.3025886 -515.7611 0 1329100 -515.7611 -515.7611 -0.145415 0.0086754451 -0.40715833 -0.037762127 -515.7611 0 1329200 -515.7611 -515.7611 -0.026816232 -0.027378206 -0.028873051 -0.024197437 -515.7611 0 1329212 -515.7611 -515.7611 -0.003594019 -0.01246294 -0.0064918635 0.0081727467 -515.7611 0 Loop time of 0.578734 on 1 procs for 338 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.760761953 -515.761100293 -515.761100293 Force two-norm initial, final = 0.553934 1.54659e-05 Force max component initial, final = 0.425914 9.84449e-06 Final line search alpha, max atom move = 1 9.84449e-06 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49933 | 0.49933 | 0.49933 | 0.0 | 86.28 Neigh | 0.022686 | 0.022686 | 0.022686 | 0.0 | 3.92 Comm | 0.01445 | 0.01445 | 0.01445 | 0.0 | 2.50 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.07 Other | | 0.04177 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27876 ave 27876 max 27876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27876 Ave neighs/atom = 240.31 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 : 1329212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329212 -515.83539 -515.83539 -94.310244 -28.708132 110.53304 -364.75564 -515.83539 0 1329300 -515.83587 -515.83587 -2.5999115 -2.9667192 -6.7256099 1.8925945 -515.83587 0 1329400 -515.83587 -515.83587 -0.37808215 -1.690012 0.068993277 0.48677228 -515.83587 0 1329500 -515.83587 -515.83587 0.82570922 1.6721498 0.8397345 -0.03475668 -515.83587 0 1329600 -515.83587 -515.83587 -0.028853524 -0.022965251 0.0039546788 -0.067550001 -515.83587 0 1329700 -515.83587 -515.83587 0.00090618117 0.00077967294 0.00087670169 0.0010621689 -515.83587 0 1329730 -515.83587 -515.83587 -8.0621795e-06 0.00029439773 6.1633452e-05 -0.00038021772 -515.83587 0 Loop time of 0.866709 on 1 procs for 518 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.835389416 -515.835871415 -515.835871415 Force two-norm initial, final = 0.318523 4.13122e-07 Force max component initial, final = 0.288045 3.00275e-07 Final line search alpha, max atom move = 1 3.00275e-07 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7635 | 0.7635 | 0.7635 | 0.0 | 88.09 Neigh | 0.01863 | 0.01863 | 0.01863 | 0.0 | 2.15 Comm | 0.020812 | 0.020812 | 0.020812 | 0.0 | 2.40 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.07 Other | | 0.06302 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27852 ave 27852 max 27852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27852 Ave neighs/atom = 240.103 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 : 1329730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329730 -515.76452 -515.76452 56.58342 -566.53212 420.05554 316.22684 -515.76452 0 1329800 -515.765 -515.765 2.3342705 3.3005889 2.4655524 1.2366703 -515.765 0 1329900 -515.765 -515.765 -0.095468346 -0.085003657 -0.1256725 -0.075728886 -515.765 0 1330000 -515.765 -515.765 -0.0028776309 -0.0077053908 0.0017206895 -0.0026481915 -515.765 0 1330100 -515.765 -515.765 0.00029146536 0.00025264818 0.00025302448 0.00036872342 -515.765 0 1330200 -515.765 -515.765 3.2627083e-08 4.2594237e-08 2.0456772e-08 3.4830239e-08 -515.765 0 1330238 -515.765 -515.765 -1.5287762e-09 -8.8513177e-09 2.9820973e-09 1.2828918e-09 -515.765 0 Loop time of 0.847672 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 = -515.764516524 -515.765000561 -515.765000561 Force two-norm initial, final = 0.617484 8.54561e-12 Force max component initial, final = 0.447358 6.99161e-12 Final line search alpha, max atom move = 1 6.99161e-12 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74015 | 0.74015 | 0.74015 | 0.0 | 87.32 Neigh | 0.025504 | 0.025504 | 0.025504 | 0.0 | 3.01 Comm | 0.020751 | 0.020751 | 0.020751 | 0.0 | 2.45 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.06 Other | | 0.06059 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27880 ave 27880 max 27880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27880 Ave neighs/atom = 240.345 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 : 1330238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330238 -515.67825 -515.67825 96.461526 -526.61292 401.5572 414.4403 -515.67825 0 1330300 -515.67895 -515.67895 3.8208985 1.9094088 5.128462 4.4248247 -515.67895 0 1330400 -515.67896 -515.67896 0.53482084 0.10482702 -0.71406178 2.2136973 -515.67896 0 1330500 -515.67896 -515.67896 -0.18283873 -0.021523925 -0.46134623 -0.065646029 -515.67896 0 1330600 -515.67896 -515.67896 0.00033525727 0.018648753 -0.026012308 0.008369327 -515.67896 0 1330667 -515.67896 -515.67896 1.5473878e-05 1.787791e-05 1.3826107e-05 1.4717619e-05 -515.67896 0 Loop time of 0.731687 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 = -515.678245623 -515.678961776 -515.678961776 Force two-norm initial, final = 0.627948 2.32171e-08 Force max component initial, final = 0.415854 1.41224e-08 Final line search alpha, max atom move = 1 1.41224e-08 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64169 | 0.64169 | 0.64169 | 0.0 | 87.70 Neigh | 0.018063 | 0.018063 | 0.018063 | 0.0 | 2.47 Comm | 0.017866 | 0.017866 | 0.017866 | 0.0 | 2.44 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.01 Modify | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.07 Other | | 0.05343 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27900 ave 27900 max 27900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27900 Ave neighs/atom = 240.517 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 : 1330667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330667 -515.58705 -515.58705 137.28892 -435.58837 363.40933 484.04581 -515.58705 0 1330700 -515.58788 -515.58788 8.1677063 10.994076 10.819361 2.6896822 -515.58788 0 1330800 -515.58793 -515.58793 -2.6623303 -6.3861858 -2.9434795 1.3426743 -515.58793 0 1330900 -515.58793 -515.58793 -0.42965912 -0.52115703 -0.0100238 -0.75779654 -515.58793 0 1331000 -515.58793 -515.58793 -8.4461581e-06 -5.1398374e-05 0.00068916314 -0.00066310324 -515.58793 0 1331100 -515.58793 -515.58793 7.7737794e-09 -4.5945388e-08 -3.2257939e-08 1.0152467e-07 -515.58793 0 1331200 -515.58793 -515.58793 1.8135862e-09 1.6591052e-08 1.3988112e-08 -2.5138405e-08 -515.58793 0 1331222 -515.58793 -515.58793 4.3707493e-09 4.6372395e-09 4.3859632e-09 4.0890451e-09 -515.58793 0 Loop time of 0.949324 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 = -515.587052906 -515.587929395 -515.587929395 Force two-norm initial, final = 0.602867 8.586e-12 Force max component initial, final = 0.382268 3.66333e-12 Final line search alpha, max atom move = 1 3.66333e-12 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8292 | 0.8292 | 0.8292 | 0.0 | 87.35 Neigh | 0.026576 | 0.026576 | 0.026576 | 0.0 | 2.80 Comm | 0.023078 | 0.023078 | 0.023078 | 0.0 | 2.43 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.07 Other | | 0.06967 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27933 ave 27933 max 27933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27933 Ave neighs/atom = 240.802 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 : 1331222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331222 -515.50033 -515.50033 172.42675 -310.44087 309.05379 518.66733 -515.50033 0 1331300 -515.50124 -515.50124 -7.5404388 -12.106136 -5.6276096 -4.8875709 -515.50124 0 1331400 -515.50125 -515.50125 -1.2239409 -0.34921 -1.0932448 -2.229368 -515.50125 0 1331500 -515.50125 -515.50125 0.35234861 -0.30577266 -0.27954811 1.6423666 -515.50125 0 1331600 -515.50125 -515.50125 0.011388019 0.059965198 -0.14894308 0.12314194 -515.50125 0 1331608 -515.50125 -515.50125 -0.031516048 -0.12272023 -0.030827001 0.05899909 -515.50125 0 Loop time of 0.672064 on 1 procs for 386 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.500334513 -515.501250253 -515.501250253 Force two-norm initial, final = 0.551411 0.000176881 Force max component initial, final = 0.409653 9.69536e-05 Final line search alpha, max atom move = 1 9.69536e-05 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58336 | 0.58336 | 0.58336 | 0.0 | 86.80 Neigh | 0.022438 | 0.022438 | 0.022438 | 0.0 | 3.34 Comm | 0.016678 | 0.016678 | 0.016678 | 0.0 | 2.48 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 0.07 Other | | 0.04902 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27953 ave 27953 max 27953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27953 Ave neighs/atom = 240.974 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 : 1331608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331608 -515.42579 -515.42579 188.83291 -184.64082 242.30113 508.83842 -515.42579 0 1331700 -515.42659 -515.42659 -5.6184668 1.8633751 -3.8836544 -14.835121 -515.42659 0 1331800 -515.42659 -515.42659 0.17166125 1.5438608 -1.3527982 0.32392112 -515.42659 0 1331900 -515.42659 -515.42659 0.016284524 0.50555974 0.8254731 -1.2821793 -515.42659 0 1332000 -515.42659 -515.42659 -0.0071062458 0.021426792 -0.010867223 -0.031878306 -515.42659 0 1332030 -515.42659 -515.42659 -0.0053273182 -0.0043899872 -0.0068591903 -0.0047327772 -515.42659 0 Loop time of 0.714904 on 1 procs for 422 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.425789866 -515.426594027 -515.426594027 Force two-norm initial, final = 0.482594 8.60597e-06 Force max component initial, final = 0.401945 5.41882e-06 Final line search alpha, max atom move = 1 5.41882e-06 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6201 | 0.6201 | 0.6201 | 0.0 | 86.74 Neigh | 0.024882 | 0.024882 | 0.024882 | 0.0 | 3.48 Comm | 0.018206 | 0.018206 | 0.018206 | 0.0 | 2.55 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.07 Other | | 0.05111 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27961 ave 27961 max 27961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27961 Ave neighs/atom = 241.043 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 : 1332030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332030 -515.36903 -515.36903 178.15683 -87.104006 167.36228 454.21222 -515.36903 0 1332100 -515.36959 -515.36959 9.9312108 6.1705836 16.236798 7.3862506 -515.36959 0 1332200 -515.3696 -515.3696 1.851083 4.7227138 1.943738 -1.1132027 -515.3696 0 1332300 -515.3696 -515.3696 -2.6172208 0.040128323 -4.7407003 -3.1510904 -515.3696 0 1332400 -515.3696 -515.3696 0.62198804 0.20204666 -0.9058243 2.5697418 -515.3696 0 1332500 -515.3696 -515.3696 0.11974597 0.075148243 0.056529102 0.22756056 -515.3696 0 1332600 -515.3696 -515.3696 0.0010399877 0.005946912 0.00038776695 -0.0032147158 -515.3696 0 1332700 -515.3696 -515.3696 6.7239555e-05 2.7635612e-05 9.8516815e-05 7.5566237e-05 -515.3696 0 1332800 -515.3696 -515.3696 -5.1486323e-07 -3.9639896e-07 -4.140782e-07 -7.3411254e-07 -515.3696 0 1332874 -515.3696 -515.3696 -4.861002e-09 8.4904809e-10 -1.1994214e-08 -3.4378403e-09 -515.3696 0 Loop time of 1.40499 on 1 procs for 844 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.369031299 -515.369603165 -515.369603165 Force two-norm initial, final = 0.399268 1.17134e-11 Force max component initial, final = 0.358847 9.4772e-12 Final line search alpha, max atom move = 1 9.4772e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2377 | 1.2377 | 1.2377 | 0.0 | 88.09 Neigh | 0.030109 | 0.030109 | 0.030109 | 0.0 | 2.14 Comm | 0.033634 | 0.033634 | 0.033634 | 0.0 | 2.39 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.02 Modify | 0.0009284 | 0.0009284 | 0.0009284 | 0.0 | 0.07 Other | | 0.1024 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27951 ave 27951 max 27951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27951 Ave neighs/atom = 240.957 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 : 1332874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332874 -515.33352 -515.33352 140.9653 -26.355625 87.712282 361.53925 -515.33352 0 1332900 -515.33378 -515.33378 -7.3675074 -31.339409 7.0149627 2.2219238 -515.33378 0 1333000 -515.33382 -515.33382 -2.3404185 -3.0756438 -1.9443034 -2.0013083 -515.33382 0 1333100 -515.33382 -515.33382 0.062853044 0.075651463 0.055434325 0.057473344 -515.33382 0 1333200 -515.33382 -515.33382 0.018651714 0.014206157 0.027504755 0.014244229 -515.33382 0 1333203 -515.33382 -515.33382 -0.034783237 -0.029595126 -0.05462097 -0.020133616 -515.33382 0 Loop time of 0.553753 on 1 procs for 329 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.333517401 -515.333817136 -515.333817136 Force two-norm initial, final = 0.300607 5.27074e-05 Force max component initial, final = 0.285672 4.31645e-05 Final line search alpha, max atom move = 1 4.31645e-05 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47732 | 0.47732 | 0.47732 | 0.0 | 86.20 Neigh | 0.023052 | 0.023052 | 0.023052 | 0.0 | 4.16 Comm | 0.013675 | 0.013675 | 0.013675 | 0.0 | 2.47 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.07 Other | | 0.03924 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27933 ave 27933 max 27933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27933 Ave neighs/atom = 240.802 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 : 1333203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333203 -515.32082 -515.32082 80.523723 -1.9066631 5.8161737 237.66166 -515.32082 0 1333300 -515.32091 -515.32091 1.2067664 0.48396299 0.46029218 2.6760442 -515.32091 0 1333400 -515.32091 -515.32091 0.50579448 1.4345264 0.24014805 -0.15729102 -515.32091 0 1333500 -515.32091 -515.32091 0.15496425 -0.22089302 0.020887828 0.66489793 -515.32091 0 1333600 -515.32091 -515.32091 -0.056949882 -0.052369698 -0.056380104 -0.062099846 -515.32091 0 1333700 -515.32091 -515.32091 7.1420957e-06 0.00014929003 4.8838154e-05 -0.00017670189 -515.32091 0 1333800 -515.32091 -515.32091 2.3134527e-08 -3.318719e-07 -1.0177221e-06 1.4189976e-06 -515.32091 0 1333900 -515.32091 -515.32091 -7.1025135e-10 1.0388313e-08 1.3170769e-08 -2.5689836e-08 -515.32091 0 1333908 -515.32091 -515.32091 -8.3536679e-09 -8.3204102e-09 -9.6487221e-09 -7.0918713e-09 -515.32091 0 Loop time of 1.20611 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 = -515.320817615 -515.320910093 -515.320910093 Force two-norm initial, final = 0.189616 1.4761e-11 Force max component initial, final = 0.187811 7.62553e-12 Final line search alpha, max atom move = 1 7.62553e-12 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.064 | 1.064 | 1.064 | 0.0 | 88.21 Neigh | 0.022853 | 0.022853 | 0.022853 | 0.0 | 1.89 Comm | 0.028997 | 0.028997 | 0.028997 | 0.0 | 2.40 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.00080538 | 0.00080538 | 0.00080538 | 0.0 | 0.07 Other | | 0.08934 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27929 ave 27929 max 27929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27929 Ave neighs/atom = 240.767 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 : 1333908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333908 -515.33095 -515.33095 12.280561 13.755281 -74.113007 97.199408 -515.33095 0 1334000 -515.33099 -515.33099 -4.7131153 -5.2072056 -7.8425174 -1.0896229 -515.33099 0 1334100 -515.33099 -515.33099 -0.00028391754 -0.0062843765 0.015903457 -0.010470833 -515.33099 0 1334200 -515.33099 -515.33099 0.00062732754 0.00047693239 0.00036609132 0.0010389589 -515.33099 0 1334269 -515.33099 -515.33099 3.4869948e-08 -1.6912092e-07 -1.8251877e-07 4.5624953e-07 -515.33099 0 Loop time of 0.600897 on 1 procs for 361 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.330954229 -515.330990137 -515.330990137 Force two-norm initial, final = 0.102201 3.72566e-09 Force max component initial, final = 0.0768161 1.02462e-09 Final line search alpha, max atom move = 1 1.02462e-09 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53596 | 0.53596 | 0.53596 | 0.0 | 89.19 Neigh | 0.00631 | 0.00631 | 0.00631 | 0.0 | 1.05 Comm | 0.014162 | 0.014162 | 0.014162 | 0.0 | 2.36 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.07 Other | | 0.04397 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27943 ave 27943 max 27943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27943 Ave neighs/atom = 240.888 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 : 1334269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334269 -515.36263 -515.36263 -45.267734 52.684802 -148.72638 -39.761622 -515.36263 0 1334300 -515.36277 -515.36277 10.813594 12.497086 27.323 -7.3793047 -515.36277 0 1334400 -515.36277 -515.36277 3.2245168 2.8309137 5.7197255 1.1229111 -515.36277 0 1334500 -515.36277 -515.36277 0.078860471 0.08500171 0.075804482 0.075775222 -515.36277 0 1334600 -515.36277 -515.36277 0.098981129 0.22438947 -0.025299524 0.09785344 -515.36277 0 1334666 -515.36277 -515.36277 0.0076160024 0.011132548 0.002839901 0.0088755583 -515.36277 0 Loop time of 0.648538 on 1 procs for 397 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.362629045 -515.362768536 -515.362768536 Force two-norm initial, final = 0.143832 1.47834e-05 Force max component initial, final = 0.117538 8.79748e-06 Final line search alpha, max atom move = 1 8.79748e-06 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58223 | 0.58223 | 0.58223 | 0.0 | 89.78 Neigh | 0.0033398 | 0.0033398 | 0.0033398 | 0.0 | 0.51 Comm | 0.01496 | 0.01496 | 0.01496 | 0.0 | 2.31 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.06 Other | | 0.0475 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27939 ave 27939 max 27939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27939 Ave neighs/atom = 240.853 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 : 1334666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334666 -515.41317 -515.41317 -85.048233 122.69123 -217.56556 -160.27037 -515.41317 0 1334700 -515.4135 -515.4135 -6.98455 -4.0182939 -8.5709234 -8.3644325 -515.4135 0 1334800 -515.41351 -515.41351 -0.56815959 -2.087178 -2.0891302 2.4718294 -515.41351 0 1334900 -515.41351 -515.41351 -0.7362753 -0.19017215 -0.034632424 -1.9840213 -515.41351 0 1335000 -515.41351 -515.41351 0.27540989 -0.13836515 0.92858552 0.036009293 -515.41351 0 1335100 -515.41351 -515.41351 -0.00019034449 -0.0010172616 -0.00096532035 0.0014115485 -515.41351 0 1335200 -515.41351 -515.41351 1.9903783e-06 2.1785523e-05 2.6524022e-05 -4.233841e-05 -515.41351 0 1335238 -515.41351 -515.41351 -6.9941369e-07 -7.7345925e-07 -8.8495569e-07 -4.3982612e-07 -515.41351 0 Loop time of 0.972359 on 1 procs for 572 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.413167417 -515.413506913 -515.413506913 Force two-norm initial, final = 0.252171 2.61685e-09 Force max component initial, final = 0.171934 6.99339e-10 Final line search alpha, max atom move = 1 6.99339e-10 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87021 | 0.87021 | 0.87021 | 0.0 | 89.50 Neigh | 0.0062387 | 0.0062387 | 0.0062387 | 0.0 | 0.64 Comm | 0.022584 | 0.022584 | 0.022584 | 0.0 | 2.32 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.02 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.07 Other | | 0.07249 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27972 ave 27972 max 27972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27972 Ave neighs/atom = 241.138 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 : 1335238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335238 -515.4783 -515.4783 -104.08425 222.49069 -279.78368 -254.95977 -515.4783 0 1335300 -515.47883 -515.47883 -4.6522183 -2.382085 2.3739306 -13.948501 -515.47883 0 1335400 -515.47884 -515.47884 1.7788887 2.766569 1.8760873 0.69400972 -515.47884 0 1335461 -515.47884 -515.47884 -0.078466903 -0.031935558 -0.092315604 -0.11114955 -515.47884 0 Loop time of 0.392823 on 1 procs for 223 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.478295554 -515.478837414 -515.478837414 Force two-norm initial, final = 0.364325 0.000142039 Force max component initial, final = 0.221085 8.7831e-05 Final line search alpha, max atom move = 1 8.7831e-05 Iterations, force evaluations = 223 446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33554 | 0.33554 | 0.33554 | 0.0 | 85.42 Neigh | 0.019207 | 0.019207 | 0.019207 | 0.0 | 4.89 Comm | 0.0098307 | 0.0098307 | 0.0098307 | 0.0 | 2.50 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.01 Modify | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.07 Other | | 0.02794 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27998 ave 27998 max 27998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27998 Ave neighs/atom = 241.362 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 : 1335461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335461 -515.55199 -515.55199 -105.7736 331.01533 -333.00825 -315.32786 -515.55199 0 1335500 -515.55264 -515.55264 -36.350311 13.209042 -61.480019 -60.779956 -515.55264 0 1335600 -515.55266 -515.55266 -1.1468999 -2.2413784 -3.16429 1.9649686 -515.55266 0 1335700 -515.55266 -515.55266 -0.1059048 -0.022761427 -0.028611293 -0.26634167 -515.55266 0 1335800 -515.55266 -515.55266 -0.023019038 -0.12107392 0.15199667 -0.099979868 -515.55266 0 1335900 -515.55266 -515.55266 -3.09003e-05 8.9147444e-05 0.00015995775 -0.00034180609 -515.55266 0 1336000 -515.55266 -515.55266 -4.803578e-06 -4.1117639e-05 3.6584729e-05 -9.877824e-06 -515.55266 0 1336100 -515.55266 -515.55266 4.810671e-07 2.1179377e-07 2.3504939e-07 9.9635813e-07 -515.55266 0 1336172 -515.55266 -515.55266 -2.3394053e-09 -4.0114291e-09 -3.1103206e-09 1.035339e-10 -515.55266 0 Loop time of 1.21343 on 1 procs for 711 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.551994506 -515.552658479 -515.552658479 Force two-norm initial, final = 0.462231 6.1859e-12 Force max component initial, final = 0.263117 3.16868e-12 Final line search alpha, max atom move = 1 3.16868e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.074 | 1.074 | 1.074 | 0.0 | 88.51 Neigh | 0.020807 | 0.020807 | 0.020807 | 0.0 | 1.71 Comm | 0.028843 | 0.028843 | 0.028843 | 0.0 | 2.38 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.07 Other | | 0.08881 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27998 ave 27998 max 27998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27998 Ave neighs/atom = 241.362 Neighbor list builds = 29 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1336172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336172 -515.62643 -515.62643 -93.190034 426.44768 -373.45758 -332.5602 -515.62643 0 1336200 -515.62703 -515.62703 -4.1812243 -14.788115 -0.33127892 2.5757212 -515.62703 0 1336300 -515.62709 -515.62709 -0.12617323 -1.4568831 -2.9645298 4.0428932 -515.62709 0 1336400 -515.62709 -515.62709 0.73379104 0.29059052 1.0610496 0.84973303 -515.62709 0 1336500 -515.62709 -515.62709 -0.14544685 -1.1114547 0.66519849 0.009915606 -515.62709 0 1336600 -515.62709 -515.62709 0.0029356682 0.0074291528 0.015094619 -0.013716767 -515.62709 0 1336700 -515.62709 -515.62709 0.00022697141 0.00020070005 0.00026919057 0.00021102362 -515.62709 0 1336707 -515.62709 -515.62709 -0.00021246521 -0.00030903526 -0.00014601445 -0.00018234591 -515.62709 0 Loop time of 0.956046 on 1 procs for 535 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.626434853 -515.627087608 -515.627087608 Force two-norm initial, final = 0.531265 4.66009e-07 Force max component initial, final = 0.33691 2.44075e-07 Final line search alpha, max atom move = 1 2.44075e-07 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82623 | 0.82623 | 0.82623 | 0.0 | 86.42 Neigh | 0.035822 | 0.035822 | 0.035822 | 0.0 | 3.75 Comm | 0.023739 | 0.023739 | 0.023739 | 0.0 | 2.48 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.07 Other | | 0.06942 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27998 ave 27998 max 27998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27998 Ave neighs/atom = 241.362 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 : 1336707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336707 -515.69239 -515.69239 -68.369853 494.13876 -397.5539 -301.69442 -515.69239 0 1336800 -515.6929 -515.6929 -1.9949855 -0.50334405 -1.9340397 -3.5475727 -515.6929 0 1336900 -515.6929 -515.6929 -1.1296304 -0.42500625 -1.7114907 -1.2523942 -515.6929 0 1337000 -515.6929 -515.6929 -1.1763884 -1.2634376 -0.66742361 -1.5983039 -515.6929 0 1337100 -515.6929 -515.6929 0.017655482 0.089133194 -0.01795626 -0.018210487 -515.6929 0 1337200 -515.6929 -515.6929 -0.0016289859 -0.0017081404 -0.0017943115 -0.0013845057 -515.6929 0 1337300 -515.6929 -515.6929 1.8623986e-07 -2.1495055e-07 1.5941782e-06 -8.2050809e-07 -515.6929 0 1337343 -515.6929 -515.6929 4.3163495e-06 8.0391556e-06 2.5315934e-06 2.3782994e-06 -515.6929 0 Loop time of 1.08727 on 1 procs for 636 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.69239439 -515.69290308 -515.69290308 Force two-norm initial, final = 0.562678 7.52025e-09 Force max component initial, final = 0.390351 6.34858e-09 Final line search alpha, max atom move = 1 6.34858e-09 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96153 | 0.96153 | 0.96153 | 0.0 | 88.43 Neigh | 0.019857 | 0.019857 | 0.019857 | 0.0 | 1.83 Comm | 0.02592 | 0.02592 | 0.02592 | 0.0 | 2.38 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.01 Modify | 0.00075936 | 0.00075936 | 0.00075936 | 0.0 | 0.07 Other | | 0.07907 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27998 ave 27998 max 27998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27998 Ave neighs/atom = 241.362 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 : 1337343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337343 -515.74007 -515.74007 -34.755942 520.86606 -402.12915 -223.00474 -515.74007 0 1337400 -515.74036 -515.74036 2.1207275 2.6329587 1.6119337 2.1172901 -515.74036 0 1337500 -515.74036 -515.74036 0.063839223 -2.7315123 0.11435234 2.8086777 -515.74036 0 1337600 -515.74036 -515.74036 1.0719392 0.57477488 0.82907569 1.811967 -515.74036 0 1337700 -515.74036 -515.74036 -0.24051294 0.35464038 -0.4309794 -0.6451998 -515.74036 0 1337800 -515.74036 -515.74036 0.060499267 0.036496231 0.089139451 0.055862119 -515.74036 0 1337900 -515.74036 -515.74036 -0.00012634302 0.0010144539 7.8938037e-05 -0.001472421 -515.74036 0 1338000 -515.74036 -515.74036 -9.201218e-06 -5.1295227e-05 5.8530115e-06 1.7838561e-05 -515.74036 0 1338100 -515.74036 -515.74036 1.0097948e-07 2.3438519e-07 3.0947485e-08 3.7605758e-08 -515.74036 0 1338103 -515.74036 -515.74036 1.1915164e-07 4.5578416e-07 1.2750807e-08 -1.1108005e-07 -515.74036 0 Loop time of 1.29287 on 1 procs for 760 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.740070503 -515.74036335 -515.74036335 Force two-norm initial, final = 0.552421 4.53019e-10 Force max component initial, final = 0.411434 3.59916e-10 Final line search alpha, max atom move = 1 3.59916e-10 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1367 | 1.1367 | 1.1367 | 0.0 | 87.92 Neigh | 0.031061 | 0.031061 | 0.031061 | 0.0 | 2.40 Comm | 0.030977 | 0.030977 | 0.030977 | 0.0 | 2.40 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.00083041 | 0.00083041 | 0.00083041 | 0.0 | 0.06 Other | | 0.09309 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28004 ave 28004 max 28004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28004 Ave neighs/atom = 241.414 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 : 1338103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338103 -515.76014 -515.76014 3.5649444 498.22511 -385.55792 -101.97235 -515.76014 0 1338200 -515.76026 -515.76026 1.2456082 -3.1939198 1.8382166 5.0925278 -515.76026 0 1338300 -515.76026 -515.76026 0.051133819 0.024168848 0.025145049 0.10408756 -515.76026 0 1338400 -515.76026 -515.76026 0.021770495 0.024494691 0.024924586 0.015892208 -515.76026 0 1338500 -515.76026 -515.76026 6.8909368e-07 -4.546277e-08 1.0612802e-06 1.0514636e-06 -515.76026 0 1338600 -515.76026 -515.76026 -1.9423661e-08 4.5908517e-08 1.41742e-07 -2.459215e-07 -515.76026 0 1338638 -515.76026 -515.76026 2.9100533e-09 4.6001857e-09 1.1176004e-09 3.0123739e-09 -515.76026 0 Loop time of 0.902079 on 1 procs for 535 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.760144044 -515.760258025 -515.760258025 Force two-norm initial, final = 0.504635 5.21435e-12 Force max component initial, final = 0.393533 3.63263e-12 Final line search alpha, max atom move = 1 3.63263e-12 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79896 | 0.79896 | 0.79896 | 0.0 | 88.57 Neigh | 0.015281 | 0.015281 | 0.015281 | 0.0 | 1.69 Comm | 0.021373 | 0.021373 | 0.021373 | 0.0 | 2.37 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.07 Other | | 0.06571 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27997 ave 27997 max 27997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27997 Ave neighs/atom = 241.353 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 : 1338638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338638 -515.74494 -515.74494 43.16369 425.51671 -348.15967 52.134032 -515.74494 0 1338700 -515.74504 -515.74504 -0.33170546 -0.92930251 1.6671888 -1.7330027 -515.74504 0 1338800 -515.74504 -515.74504 0.04047441 -0.071418 0.083703001 0.10913823 -515.74504 0 1338900 -515.74504 -515.74504 0.009867268 0.0041687802 0.010602521 0.014830502 -515.74504 0 1339000 -515.74504 -515.74504 -8.5257205e-07 -9.9508528e-06 5.2121158e-06 2.1810209e-06 -515.74504 0 1339100 -515.74504 -515.74504 2.0735727e-08 3.2468681e-07 -2.9067921e-07 2.8199575e-08 -515.74504 0 1339148 -515.74504 -515.74504 -1.9443669e-08 2.219142e-08 -3.019681e-08 -5.0325618e-08 -515.74504 0 Loop time of 0.85433 on 1 procs for 510 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.744937479 -515.745037379 -515.745037379 Force two-norm initial, final = 0.437615 5.10026e-11 Force max component initial, final = 0.3361 3.97509e-11 Final line search alpha, max atom move = 1 3.97509e-11 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76372 | 0.76372 | 0.76372 | 0.0 | 89.39 Neigh | 0.0065546 | 0.0065546 | 0.0065546 | 0.0 | 0.77 Comm | 0.020125 | 0.020125 | 0.020125 | 0.0 | 2.36 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.07 Other | | 0.06325 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27985 ave 27985 max 27985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27985 Ave neighs/atom = 241.25 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 : 1339148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339148 -515.68948 -515.68948 82.175368 310.82368 -292.34983 228.05226 -515.68948 0 1339200 -515.68983 -515.68983 12.822384 18.161098 17.797973 2.5080819 -515.68983 0 1339300 -515.68984 -515.68984 0.037238493 -0.60222621 -1.2855895 1.9995312 -515.68984 0 1339400 -515.68984 -515.68984 0.17442514 0.34914562 0.15198936 0.022140436 -515.68984 0 1339500 -515.68984 -515.68984 0.0059992179 0.042600112 0.01282546 -0.037427918 -515.68984 0 1339600 -515.68984 -515.68984 4.4729212e-06 1.1695748e-06 -0.00028196651 0.0002942157 -515.68984 0 1339653 -515.68984 -515.68984 9.2396325e-08 -1.7144097e-08 -1.3705091e-07 4.3138399e-07 -515.68984 0 Loop time of 0.847328 on 1 procs for 505 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.689476609 -515.689842012 -515.689842012 Force two-norm initial, final = 0.392611 5.39509e-10 Force max component initial, final = 0.245516 3.40737e-10 Final line search alpha, max atom move = 1 3.40737e-10 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74927 | 0.74927 | 0.74927 | 0.0 | 88.43 Neigh | 0.016794 | 0.016794 | 0.016794 | 0.0 | 1.98 Comm | 0.020032 | 0.020032 | 0.020032 | 0.0 | 2.36 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.07 Other | | 0.06054 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27986 ave 27986 max 27986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27986 Ave neighs/atom = 241.259 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 : 1339653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339653 -515.59229 -515.59229 120.38561 169.7611 -222.92798 414.32371 -515.59229 0 1339700 -515.59324 -515.59324 15.088986 31.41827 -32.778887 46.627575 -515.59324 0 1339800 -515.59327 -515.59327 0.089569961 0.13365383 0.55697107 -0.42191502 -515.59327 0 1339900 -515.59327 -515.59327 0.066464056 0.23668839 0.22722743 -0.26452366 -515.59327 0 1340000 -515.59327 -515.59327 0.084146068 0.24078691 -0.035553305 0.047204596 -515.59327 0 1340100 -515.59327 -515.59327 -0.00021058184 -0.00082616043 0.00078236529 -0.00058795039 -515.59327 0 1340200 -515.59327 -515.59327 -5.3964872e-06 -6.0400434e-05 -4.9635556e-05 9.3846529e-05 -515.59327 0 1340206 -515.59327 -515.59327 -0.00012519575 -0.0001338015 -9.7440129e-05 -0.00014434563 -515.59327 0 Loop time of 0.954294 on 1 procs for 553 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.592287043 -515.593271618 -515.593271618 Force two-norm initial, final = 0.42215 2.13339e-07 Force max component initial, final = 0.327292 1.14018e-07 Final line search alpha, max atom move = 1 1.14018e-07 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83532 | 0.83532 | 0.83532 | 0.0 | 87.53 Neigh | 0.027557 | 0.027557 | 0.027557 | 0.0 | 2.89 Comm | 0.022921 | 0.022921 | 0.022921 | 0.0 | 2.40 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.07 Other | | 0.06766 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27968 ave 27968 max 27968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27968 Ave neighs/atom = 241.103 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 : 1340206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340206 -515.45583 -515.45583 157.81144 21.58535 -148.74905 600.59802 -515.45583 0 1340300 -515.4578 -515.4578 -2.4680887 1.120353 -3.751952 -4.7726671 -515.4578 0 1340400 -515.45781 -515.45781 2.7750194 1.2693374 3.4373966 3.6183244 -515.45781 0 1340500 -515.45781 -515.45781 -0.30705371 0.68154322 -0.96023579 -0.64246857 -515.45781 0 1340600 -515.45781 -515.45781 -0.0078077315 -0.18355965 0.22960206 -0.069465608 -515.45781 0 1340700 -515.45781 -515.45781 0.0011747684 0.0016568459 -0.0045512832 0.0064187425 -515.45781 0 1340800 -515.45781 -515.45781 0.00023893043 0.00018274448 0.00033209371 0.00020195309 -515.45781 0 1340900 -515.45781 -515.45781 9.2603689e-08 9.4572363e-08 1.5655143e-06 -1.3822756e-06 -515.45781 0 1340990 -515.45781 -515.45781 -1.8111178e-08 -2.4630366e-08 -2.035885e-08 -9.3443166e-09 -515.45781 0 Loop time of 1.35688 on 1 procs for 784 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 = -515.455833998 -515.457805685 -515.457805685 Force two-norm initial, final = 0.530787 3.2542e-11 Force max component initial, final = 0.474492 1.94633e-11 Final line search alpha, max atom move = 1 1.94633e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1935 | 1.1935 | 1.1935 | 0.0 | 87.96 Neigh | 0.032718 | 0.032718 | 0.032718 | 0.0 | 2.41 Comm | 0.032356 | 0.032356 | 0.032356 | 0.0 | 2.38 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.01 Modify | 0.00092149 | 0.00092149 | 0.00092149 | 0.0 | 0.07 Other | | 0.09717 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27968 ave 27968 max 27968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27968 Ave neighs/atom = 241.103 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 : 1340990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340990 -515.28653 -515.28653 198.61836 -108.76551 -76.456796 781.0774 -515.28653 0 1341000 -515.28911 -515.28911 -15.050005 -8.8671527 32.994125 -69.276988 -515.28911 0 1341100 -515.28982 -515.28982 -1.7114184 4.5550085 -1.5173432 -8.1719204 -515.28982 0 1341200 -515.28982 -515.28982 2.9877778 3.1405973 -1.2525358 7.0752718 -515.28982 0 1341300 -515.28982 -515.28982 0.4122325 0.94611777 0.30519721 -0.014617473 -515.28982 0 1341400 -515.28982 -515.28982 0.0063331274 -0.0048003079 0.019084797 0.0047148936 -515.28982 0 1341500 -515.28982 -515.28982 -3.8808028e-07 -6.5721106e-07 1.510415e-07 -6.580713e-07 -515.28982 0 1341573 -515.28982 -515.28982 4.7706941e-08 5.5612524e-08 3.9012927e-08 4.8495371e-08 -515.28982 0 Loop time of 1.02399 on 1 procs for 583 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.286532913 -515.28982273 -515.28982273 Force two-norm initial, final = 0.677414 7.28438e-11 Force max component initial, final = 0.61718 4.39595e-11 Final line search alpha, max atom move = 1 4.39595e-11 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89071 | 0.89071 | 0.89071 | 0.0 | 86.98 Neigh | 0.033775 | 0.033775 | 0.033775 | 0.0 | 3.30 Comm | 0.024977 | 0.024977 | 0.024977 | 0.0 | 2.44 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.07 Other | | 0.07372 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27944 ave 27944 max 27944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27944 Ave neighs/atom = 240.897 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 : 1341573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341573 -515.09426 -515.09426 246.19064 -198.10323 -10.419186 947.09434 -515.09426 0 1341600 -515.09868 -515.09868 208.09325 94.742855 248.70151 280.83537 -515.09868 0 1341700 -515.09909 -515.09909 2.8190168 -0.63646916 3.0027055 6.090814 -515.09909 0 1341800 -515.09909 -515.09909 1.1453246 -2.1155776 3.7652145 1.786337 -515.09909 0 1341900 -515.09909 -515.09909 -0.035105681 -0.25341705 0.01954878 0.12855123 -515.09909 0 1342000 -515.09909 -515.09909 0.00098765269 0.0035044564 0.0025970082 -0.0031385066 -515.09909 0 1342100 -515.09909 -515.09909 0.00011414457 0.00013863045 3.1399231e-05 0.00017240401 -515.09909 0 1342196 -515.09909 -515.09909 1.1276879e-07 4.4413743e-08 4.3984685e-07 -1.4595423e-07 -515.09909 0 Loop time of 1.1138 on 1 procs for 623 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.094258512 -515.099092354 -515.099092354 Force two-norm initial, final = 0.822572 3.79191e-10 Force max component initial, final = 0.748537 3.47716e-10 Final line search alpha, max atom move = 1 3.47716e-10 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96445 | 0.96445 | 0.96445 | 0.0 | 86.59 Neigh | 0.040614 | 0.040614 | 0.040614 | 0.0 | 3.65 Comm | 0.027272 | 0.027272 | 0.027272 | 0.0 | 2.45 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.07 Other | | 0.08054 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27928 ave 27928 max 27928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27928 Ave neighs/atom = 240.759 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 : 1342196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342196 -514.89133 -514.89133 300.42948 -231.15341 44.873314 1087.5685 -514.89133 0 1342200 -514.89476 -514.89476 -1427.8693 -1503.3035 -1912.0097 -868.29459 -514.89476 0 1342300 -514.89771 -514.89771 -9.9069182 -15.210069 2.2838742 -16.79456 -514.89771 0 1342400 -514.89775 -514.89775 8.315605 10.970042 3.4757104 10.501063 -514.89775 0 1342500 -514.89776 -514.89776 3.045217 3.6451596 2.9778079 2.5126834 -514.89776 0 1342600 -514.89776 -514.89776 0.0036031618 0.0064308333 -0.0015416899 0.0059203419 -514.89776 0 1342700 -514.89776 -514.89776 -0.00073683645 -0.00058049177 -0.00042826018 -0.0012017574 -514.89776 0 1342709 -514.89776 -514.89776 9.984424e-05 0.00016064148 0.00019241659 -5.3525355e-05 -514.89776 0 Loop time of 0.949952 on 1 procs for 513 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.89132512 -514.89775975 -514.89775975 Force two-norm initial, final = 0.941424 2.50854e-07 Force max component initial, final = 0.859836 1.52173e-07 Final line search alpha, max atom move = 1 1.52173e-07 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7903 | 0.7903 | 0.7903 | 0.0 | 83.19 Neigh | 0.068699 | 0.068699 | 0.068699 | 0.0 | 7.23 Comm | 0.024475 | 0.024475 | 0.024475 | 0.0 | 2.58 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.06 Other | | 0.06572 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27928 ave 27928 max 27928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27928 Ave neighs/atom = 240.759 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 : 1342709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342709 -514.69115 -514.69115 358.81403 -202.04632 87.033308 1191.4551 -514.69115 0 1342800 -514.69894 -514.69894 -21.34763 -22.456682 27.162857 -68.749065 -514.69894 0 1342900 -514.69902 -514.69902 -0.11540714 -5.6259416 1.5639929 3.7157273 -514.69902 0 1343000 -514.69902 -514.69902 -2.8536705 -4.0022528 -1.5421423 -3.0166163 -514.69902 0 1343100 -514.69902 -514.69902 1.2228581 -1.1902321 1.6198976 3.238909 -514.69902 0 1343133 -514.69902 -514.69902 0.091814636 0.031994608 0.060102541 0.18334676 -514.69902 0 Loop time of 0.778819 on 1 procs for 424 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 = -514.691153854 -514.69901674 -514.69901674 Force two-norm initial, final = 1.02108 0.000187687 Force max component initial, final = 0.942373 0.000145011 Final line search alpha, max atom move = 1 0.000145011 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65492 | 0.65492 | 0.65492 | 0.0 | 84.09 Neigh | 0.049487 | 0.049487 | 0.049487 | 0.0 | 6.35 Comm | 0.019698 | 0.019698 | 0.019698 | 0.0 | 2.53 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.06 Other | | 0.05414 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27920 ave 27920 max 27920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27920 Ave neighs/atom = 240.69 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 : 1343133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343133 -514.50662 -514.50662 411.5978 -119.88224 116.2435 1238.4321 -514.50662 0 1343200 -514.51484 -514.51484 122.58202 202.82248 -2.1975394 167.12111 -514.51484 0 1343300 -514.51539 -514.51539 -0.85115069 5.9333328 -3.3932193 -5.0935656 -514.51539 0 1343400 -514.5154 -514.5154 -3.3896234 -5.9596544 -4.5154276 0.30621195 -514.5154 0 1343500 -514.5154 -514.5154 0.01799273 0.22398121 -0.31181473 0.14181171 -514.5154 0 1343600 -514.5154 -514.5154 -0.53352937 -1.7311206 0.50197635 -0.37144382 -514.5154 0 1343700 -514.5154 -514.5154 0.0030611594 0.028796623 -0.019535968 -7.7177257e-05 -514.5154 0 1343800 -514.5154 -514.5154 -1.9784757e-06 0.00022591894 0.00039340025 -0.00062525462 -514.5154 0 1343900 -514.5154 -514.5154 3.5068045e-07 4.8503344e-07 2.9049573e-07 2.7651217e-07 -514.5154 0 1343990 -514.5154 -514.5154 1.7374295e-08 1.7749632e-08 1.0016311e-08 2.4356942e-08 -514.5154 0 Loop time of 1.48346 on 1 procs for 857 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.506619365 -514.515398669 -514.515398669 Force two-norm initial, final = 1.04988 2.94238e-11 Force max component initial, final = 0.980068 1.92759e-11 Final line search alpha, max atom move = 1 1.92759e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2773 | 1.2773 | 1.2773 | 0.0 | 86.10 Neigh | 0.064331 | 0.064331 | 0.064331 | 0.0 | 4.34 Comm | 0.036406 | 0.036406 | 0.036406 | 0.0 | 2.45 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.0010056 | 0.0010056 | 0.0010056 | 0.0 | 0.07 Other | | 0.1043 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27908 ave 27908 max 27908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27908 Ave neighs/atom = 240.586 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 : 1343990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343990 -514.34811 -514.34811 444.91678 -9.2292536 130.26628 1213.7133 -514.34811 0 1344000 -514.3539 -514.3539 -59.035024 -49.140647 -34.159246 -93.805179 -514.3539 0 1344100 -514.35691 -514.35691 -10.394574 4.4944474 -23.729696 -11.948473 -514.35691 0 1344200 -514.35696 -514.35696 1.2523902 2.006316 -1.8094393 3.5602938 -514.35696 0 1344300 -514.35696 -514.35696 -0.1171045 0.52417931 -0.13659163 -0.73890118 -514.35696 0 1344400 -514.35696 -514.35696 0.12357901 0.93201823 -0.23869863 -0.32258256 -514.35696 0 1344500 -514.35696 -514.35696 0.027767253 0.051105512 0.11202716 -0.079830909 -514.35696 0 1344600 -514.35696 -514.35696 0.0041230604 0.0024129624 -0.029187536 0.039143755 -514.35696 0 1344700 -514.35696 -514.35696 2.2145366e-05 -5.8133049e-05 0.00017896812 -5.4398979e-05 -514.35696 0 1344748 -514.35696 -514.35696 0.00088004055 0.00087240342 0.00086856049 0.00089915773 -514.35696 0 Loop time of 1.32974 on 1 procs for 758 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.34811239 -514.356961677 -514.356961677 Force two-norm initial, final = 1.02266 1.22737e-06 Force max component initial, final = 0.961153 7.12105e-07 Final line search alpha, max atom move = 1 7.12105e-07 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1368 | 1.1368 | 1.1368 | 0.0 | 85.49 Neigh | 0.063776 | 0.063776 | 0.063776 | 0.0 | 4.80 Comm | 0.033209 | 0.033209 | 0.033209 | 0.0 | 2.50 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00089431 | 0.00089431 | 0.00089431 | 0.0 | 0.07 Other | | 0.09487 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27860 ave 27860 max 27860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27860 Ave neighs/atom = 240.172 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 : 1344748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344748 -514.22187 -514.22187 443.28616 94.431383 124.27687 1111.1502 -514.22187 0 1344800 -514.22903 -514.22903 -42.904774 -58.950255 -106.97244 37.208374 -514.22903 0 1344900 -514.22969 -514.22969 4.2642103 -13.025113 28.746278 -2.9285343 -514.22969 0 1345000 -514.2297 -514.2297 0.79158862 3.9469689 1.7805565 -3.3527596 -514.2297 0 1345100 -514.2297 -514.2297 0.97326169 2.9997234 -1.7718715 1.6919332 -514.2297 0 1345200 -514.2297 -514.2297 0.057835015 0.023252164 0.08228308 0.067969801 -514.2297 0 1345300 -514.2297 -514.2297 0.0021716598 0.011543652 -0.01287103 0.0078423578 -514.2297 0 1345361 -514.2297 -514.2297 -0.00021740394 -0.0010459913 -0.00015699112 0.00055077061 -514.2297 0 Loop time of 1.06304 on 1 procs for 613 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.221867093 -514.229702397 -514.229702397 Force two-norm initial, final = 0.937273 1.08407e-06 Force max component initial, final = 0.880609 8.29604e-07 Final line search alpha, max atom move = 1 8.29604e-07 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91216 | 0.91216 | 0.91216 | 0.0 | 85.81 Neigh | 0.049254 | 0.049254 | 0.049254 | 0.0 | 4.63 Comm | 0.026334 | 0.026334 | 0.026334 | 0.0 | 2.48 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00073028 | 0.00073028 | 0.00073028 | 0.0 | 0.07 Other | | 0.0744 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27818 ave 27818 max 27818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27818 Ave neighs/atom = 239.81 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 : 1345361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345361 -514.12923 -514.12923 403.73792 169.66039 103.00767 938.54572 -514.12923 0 1345400 -514.13462 -514.13462 -12.478258 -4.758348 2.4128387 -35.089264 -514.13462 0 1345500 -514.1351 -514.1351 11.048149 7.3487071 -1.9069662 27.702707 -514.1351 0 1345600 -514.13514 -514.13514 -3.7226065 -2.3808129 -7.9756505 -0.81135595 -514.13514 0 1345700 -514.13514 -514.13514 1.065035 2.2147184 4.5438281 -3.5634417 -514.13514 0 1345800 -514.13514 -514.13514 -0.17773543 -0.1127111 -0.21482184 -0.20567335 -514.13514 0 1345816 -514.13514 -514.13514 -0.026906837 0.088856272 -0.14562623 -0.023950555 -514.13514 0 Loop time of 0.849375 on 1 procs for 455 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.129231573 -514.135140822 -514.135140822 Force two-norm initial, final = 0.798931 0.000139589 Force max component initial, final = 0.744411 0.000115586 Final line search alpha, max atom move = 1 0.000115586 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69206 | 0.69206 | 0.69206 | 0.0 | 81.48 Neigh | 0.076238 | 0.076238 | 0.076238 | 0.0 | 8.98 Comm | 0.022593 | 0.022593 | 0.022593 | 0.0 | 2.66 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.06 Other | | 0.05781 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27733 ave 27733 max 27733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27733 Ave neighs/atom = 239.078 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 : 1345816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345816 -514.06784 -514.06784 328.77398 199.96716 74.179932 712.17484 -514.06784 0 1345900 -514.07134 -514.07134 24.999478 11.018283 5.472713 58.50744 -514.07134 0 1346000 -514.07143 -514.07143 1.6907919 -3.775633 4.3264193 4.5215894 -514.07143 0 1346100 -514.07143 -514.07143 -0.73655179 -0.17957677 -1.1192322 -0.91084641 -514.07143 0 1346200 -514.07143 -514.07143 -0.037832218 -0.03678383 -0.036757175 -0.039955648 -514.07143 0 1346300 -514.07143 -514.07143 7.3792616e-05 9.3758965e-05 4.9826982e-05 7.7791902e-05 -514.07143 0 1346400 -514.07143 -514.07143 6.274139e-07 1.5489695e-06 1.2431449e-06 -9.0987271e-07 -514.07143 0 1346483 -514.07143 -514.07143 1.1024614e-07 1.0706499e-07 1.0409078e-07 1.1958267e-07 -514.07143 0 Loop time of 1.16486 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 = -514.067843179 -514.07142738 -514.07142738 Force two-norm initial, final = 0.617255 1.53857e-10 Force max component initial, final = 0.565288 9.49291e-11 Final line search alpha, max atom move = 1 9.49291e-11 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0016 | 1.0016 | 1.0016 | 0.0 | 85.99 Neigh | 0.049198 | 0.049198 | 0.049198 | 0.0 | 4.22 Comm | 0.029161 | 0.029161 | 0.029161 | 0.0 | 2.50 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.07 Other | | 0.08391 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27687 ave 27687 max 27687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27687 Ave neighs/atom = 238.681 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 : 1346483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346483 -514.03369 -514.03369 216.91032 163.85175 40.483944 446.39527 -514.03369 0 1346500 -514.03465 -514.03465 160.92022 245.57487 -83.673394 320.85917 -514.03465 0 1346600 -514.03516 -514.03516 0.54097102 -3.334587 5.9946846 -1.0371845 -514.03516 0 1346700 -514.03517 -514.03517 -3.056903 0.35401232 -12.167357 2.6426354 -514.03517 0 1346800 -514.03517 -514.03517 -0.59713349 -0.32860791 -0.81624686 -0.64654571 -514.03517 0 1346900 -514.03517 -514.03517 -0.032311451 -0.4593943 0.039695363 0.32276458 -514.03517 0 1347000 -514.03517 -514.03517 -0.00083139825 0.00096230171 -0.0030639142 -0.00039258229 -514.03517 0 1347100 -514.03517 -514.03517 -6.4285302e-05 -5.5551207e-05 -6.7494329e-05 -6.981037e-05 -514.03517 0 1347200 -514.03517 -514.03517 -6.7241837e-09 -1.8295315e-08 1.0891576e-07 -1.1079299e-07 -514.03517 0 1347300 -514.03517 -514.03517 -3.1396162e-07 -3.1025959e-07 -3.2861284e-07 -3.0301242e-07 -514.03517 0 1347391 -514.03517 -514.03517 3.1018158e-10 -1.5786213e-09 -1.3882659e-08 1.6391825e-08 -514.03517 0 Loop time of 1.55937 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 = -514.033685315 -514.035168244 -514.035168244 Force two-norm initial, final = 0.395324 1.91043e-11 Force max component initial, final = 0.354544 1.302e-11 Final line search alpha, max atom move = 1 1.302e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3598 | 1.3598 | 1.3598 | 0.0 | 87.20 Neigh | 0.047855 | 0.047855 | 0.047855 | 0.0 | 3.07 Comm | 0.038273 | 0.038273 | 0.038273 | 0.0 | 2.45 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.02 Modify | 0.0010717 | 0.0010717 | 0.0010717 | 0.0 | 0.07 Other | | 0.1121 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27697 ave 27697 max 27697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27697 Ave neighs/atom = 238.767 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 : 1347391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347391 -514.02303 -514.02303 79.513847 73.215104 4.9812409 160.34519 -514.02303 0 1347400 -514.02315 -514.02315 -74.530511 -107.06929 38.030705 -154.55295 -514.02315 0 1347500 -514.02325 -514.02325 1.7812154 3.9625633 4.5669901 -3.1859071 -514.02325 0 1347600 -514.02325 -514.02325 2.2173338 7.741025 -0.95427024 -0.1347535 -514.02325 0 1347700 -514.02326 -514.02326 -2.2429345 -2.8294526 -0.74017696 -3.159174 -514.02326 0 1347800 -514.02326 -514.02326 0.060492607 0.081537963 -0.20165423 0.30159408 -514.02326 0 1347900 -514.02326 -514.02326 0.07218074 0.044026564 0.068162125 0.10435353 -514.02326 0 1348000 -514.02326 -514.02326 9.8745104e-05 8.8960423e-05 5.8468815e-05 0.00014880607 -514.02326 0 1348100 -514.02326 -514.02326 1.7449295e-07 1.3352172e-06 -6.2587537e-06 5.4470153e-06 -514.02326 0 1348200 -514.02326 -514.02326 -4.4520972e-07 -6.0076163e-07 -3.0681843e-07 -4.2804911e-07 -514.02326 0 1348272 -514.02326 -514.02326 -3.2565251e-09 -4.3602162e-09 -2.7960233e-09 -2.6133358e-09 -514.02326 0 Loop time of 1.50301 on 1 procs for 881 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.023027729 -514.023256975 -514.023256975 Force two-norm initial, final = 0.146582 6.82874e-12 Force max component initial, final = 0.127404 3.46486e-12 Final line search alpha, max atom move = 1 3.46486e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3194 | 1.3194 | 1.3194 | 0.0 | 87.78 Neigh | 0.035551 | 0.035551 | 0.035551 | 0.0 | 2.37 Comm | 0.036459 | 0.036459 | 0.036459 | 0.0 | 2.43 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.0010333 | 0.0010333 | 0.0010333 | 0.0 | 0.07 Other | | 0.1104 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27719 ave 27719 max 27719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27719 Ave neighs/atom = 238.957 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 : 1348272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348272 -514.0342 -514.0342 -66.261679 -40.428819 -29.360051 -128.99617 -514.0342 0 1348300 -514.03434 -514.03434 -20.252308 -49.999132 14.04758 -24.805373 -514.03434 0 1348400 -514.03438 -514.03438 1.4448935 0.40477232 0.90858451 3.0213237 -514.03438 0 1348500 -514.03438 -514.03438 1.9244661 2.1637491 1.4460205 2.1636287 -514.03438 0 1348600 -514.03438 -514.03438 0.53123897 0.52809703 1.0425252 0.023094643 -514.03438 0 1348700 -514.03438 -514.03438 0.23753507 0.29851892 0.24335305 0.17073323 -514.03438 0 1348800 -514.03438 -514.03438 -0.00098526287 -0.012880821 -0.014761157 0.02468619 -514.03438 0 1348900 -514.03438 -514.03438 -0.00033116304 -0.00092962593 -0.00032969303 0.00026582982 -514.03438 0 1349000 -514.03438 -514.03438 8.5805261e-07 -9.3962101e-05 8.5785898e-05 1.0750361e-05 -514.03438 0 1349100 -514.03438 -514.03438 -5.1193736e-08 -1.4575878e-07 7.8528445e-08 -8.6350874e-08 -514.03438 0 1349132 -514.03438 -514.03438 -2.0385865e-08 -2.8020495e-08 -6.3056599e-09 -2.6831439e-08 -514.03438 0 Loop time of 1.44682 on 1 procs for 860 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.0342019 -514.034381801 -514.034381801 Force two-norm initial, final = 0.116643 3.24737e-11 Force max component initial, final = 0.102511 2.22649e-11 Final line search alpha, max atom move = 1 2.22649e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2817 | 1.2817 | 1.2817 | 0.0 | 88.59 Neigh | 0.023718 | 0.023718 | 0.023718 | 0.0 | 1.64 Comm | 0.034598 | 0.034598 | 0.034598 | 0.0 | 2.39 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.00097919 | 0.00097919 | 0.00097919 | 0.0 | 0.07 Other | | 0.1056 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27705 ave 27705 max 27705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27705 Ave neighs/atom = 238.836 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 : 1349132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349132 -514.06825 -514.06825 -205.64111 -142.83434 -64.054072 -410.03492 -514.06825 0 1349200 -514.06954 -514.06954 -35.578341 -54.604321 5.3369902 -57.467691 -514.06954 0 1349300 -514.06958 -514.06958 3.55138 9.5606551 3.4752315 -2.3817467 -514.06958 0 1349400 -514.06958 -514.06958 0.41054092 -0.77705524 1.4299847 0.5786933 -514.06958 0 1349500 -514.06958 -514.06958 0.16594333 0.23089098 -2.2936838 2.5606228 -514.06958 0 1349600 -514.06958 -514.06958 -0.074839022 0.043277793 -0.048022692 -0.21977217 -514.06958 0 1349700 -514.06958 -514.06958 0.023460329 0.11435228 0.083351809 -0.1273231 -514.06958 0 1349800 -514.06958 -514.06958 -0.17990025 -0.17716848 -0.21008557 -0.15244671 -514.06958 0 1349900 -514.06958 -514.06958 0.0010173339 0.0050193952 0.0024366236 -0.0044040173 -514.06958 0 1350000 -514.06958 -514.06958 0.0011340061 0.0069262094 -0.0019054955 -0.0016186956 -514.06958 0 1350100 -514.06958 -514.06958 9.6308301e-05 8.4635111e-05 0.00015222353 5.2066266e-05 -514.06958 0 1350200 -514.06958 -514.06958 -3.2933724e-08 -1.8268549e-07 1.3210748e-07 -4.8223162e-08 -514.06958 0 1350300 -514.06958 -514.06958 -1.4824548e-10 -1.5999841e-08 5.0014313e-09 1.0553673e-08 -514.06958 0 1350323 -514.06958 -514.06958 2.3833571e-09 1.3887546e-08 4.9678496e-09 -1.1705325e-08 -514.06958 0 Loop time of 2.01557 on 1 procs for 1191 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.068245812 -514.069581044 -514.069581044 Force two-norm initial, final = 0.364432 2.79436e-11 Force max component initial, final = 0.325806 1.10312e-11 Final line search alpha, max atom move = 1 1.10312e-11 Iterations, force evaluations = 1191 2382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7621 | 1.7621 | 1.7621 | 0.0 | 87.43 Neigh | 0.056861 | 0.056861 | 0.056861 | 0.0 | 2.82 Comm | 0.049082 | 0.049082 | 0.049082 | 0.0 | 2.44 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.01 Modify | 0.0013969 | 0.0013969 | 0.0013969 | 0.0 | 0.07 Other | | 0.1458 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27713 ave 27713 max 27713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27713 Ave neighs/atom = 238.905 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 : 1350323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350323 -514.12835 -514.12835 -322.89381 -201.12837 -97.097607 -670.45545 -514.12835 0 1350400 -514.1316 -514.1316 97.263557 20.741561 64.384797 206.66431 -514.1316 0 1350500 -514.13171 -514.13171 -2.0926474 -2.4746028 -1.7947928 -2.0085464 -514.13171 0 1350600 -514.13171 -514.13171 -0.020490446 -0.18716427 0.28699131 -0.16129837 -514.13171 0 1350700 -514.13171 -514.13171 0.0021385705 0.0026589892 -0.0029782494 0.0067349717 -514.13171 0 1350800 -514.13171 -514.13171 0.00088911998 0.00071612133 0.0012548453 0.00069639335 -514.13171 0 1350886 -514.13171 -514.13171 -9.1730201e-08 3.6048031e-08 -1.4002661e-07 -1.7121203e-07 -514.13171 0 Loop time of 1.00096 on 1 procs for 563 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.128352601 -514.131711105 -514.131711105 Force two-norm initial, final = 0.586964 2.16794e-09 Force max component initial, final = 0.532527 4.85982e-10 Final line search alpha, max atom move = 1 4.85982e-10 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8459 | 0.8459 | 0.8459 | 0.0 | 84.51 Neigh | 0.057862 | 0.057862 | 0.057862 | 0.0 | 5.78 Comm | 0.025489 | 0.025489 | 0.025489 | 0.0 | 2.55 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.07 Other | | 0.07089 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27737 ave 27737 max 27737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27737 Ave neighs/atom = 239.112 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 : 1350886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350886 -514.21843 -514.21843 -412.09291 -201.83849 -125.17845 -909.26178 -514.21843 0 1350900 -514.22227 -514.22227 -118.13977 -69.178539 -227.17709 -58.063673 -514.22227 0 1351000 -514.22416 -514.22416 16.760107 0.43986659 78.912274 -29.071821 -514.22416 0 1351100 -514.22421 -514.22421 3.3859039 5.7913134 -3.4514258 7.8178241 -514.22421 0 1351200 -514.22421 -514.22421 0.0077878381 0.0089383676 0.021806973 -0.0073818262 -514.22421 0 1351300 -514.22421 -514.22421 6.9493477e-05 -2.8505718e-05 0.00010352641 0.00013345974 -514.22421 0 1351394 -514.22421 -514.22421 1.4392864e-06 8.4815544e-06 7.9522219e-06 -1.2115917e-05 -514.22421 0 Loop time of 0.907646 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 = -514.218431591 -514.224213266 -514.224213266 Force two-norm initial, final = 0.781469 1.54578e-08 Force max component initial, final = 0.721779 9.61653e-09 Final line search alpha, max atom move = 1 9.61653e-09 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75403 | 0.75403 | 0.75403 | 0.0 | 83.08 Neigh | 0.066173 | 0.066173 | 0.066173 | 0.0 | 7.29 Comm | 0.023709 | 0.023709 | 0.023709 | 0.0 | 2.61 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.07 Other | | 0.06299 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27792 ave 27792 max 27792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27792 Ave neighs/atom = 239.586 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 : 1351394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351394 -514.34164 -514.34164 -481.0452 -166.0837 -147.58412 -1129.4678 -514.34164 0 1351400 -514.34562 -514.34562 65.426477 93.719104 69.4821 33.078227 -514.34562 0 1351500 -514.34974 -514.34974 28.872778 -15.255735 43.663027 58.211043 -514.34974 0 1351600 -514.3498 -514.3498 1.0387208 -1.0245943 1.4974696 2.6432871 -514.3498 0 1351700 -514.3498 -514.3498 1.5755517 2.4459073 0.53336451 1.7473832 -514.3498 0 1351800 -514.3498 -514.3498 -0.046698721 0.26030258 -0.19619101 -0.20420773 -514.3498 0 1351900 -514.3498 -514.3498 -0.0054884994 -0.0054859221 0.025364392 -0.036343967 -514.3498 0 1352000 -514.3498 -514.3498 -0.00026792562 -0.0015837698 0.0014307307 -0.0006507378 -514.3498 0 1352100 -514.3498 -514.3498 2.7163524e-05 2.6647596e-05 2.4894353e-05 2.9948622e-05 -514.3498 0 1352199 -514.3498 -514.3498 1.1052949e-08 6.3558643e-10 1.25235e-08 1.9999762e-08 -514.3498 0 Loop time of 1.40166 on 1 procs for 805 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.341637988 -514.349800432 -514.349800432 Force two-norm initial, final = 0.957318 7.07639e-11 Force max component initial, final = 0.895923 1.58626e-11 Final line search alpha, max atom move = 1 1.58626e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.194 | 1.194 | 1.194 | 0.0 | 85.19 Neigh | 0.072098 | 0.072098 | 0.072098 | 0.0 | 5.14 Comm | 0.035456 | 0.035456 | 0.035456 | 0.0 | 2.53 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.02 Modify | 0.00092149 | 0.00092149 | 0.00092149 | 0.0 | 0.07 Other | | 0.09893 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27844 ave 27844 max 27844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27844 Ave neighs/atom = 240.034 Neighbor list builds = 107 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1352199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352199 -514.49878 -514.49878 -519.98292 -96.364405 -157.72263 -1305.8617 -514.49878 0 1352200 -514.499 -514.499 251.4463 386.51794 355.71831 12.10265 -514.499 0 1352300 -514.50856 -514.50856 -50.238813 -70.065381 -43.497744 -37.153314 -514.50856 0 1352400 -514.50862 -514.50862 1.2819645 -1.9956967 6.3009388 -0.45934848 -514.50862 0 1352500 -514.50862 -514.50862 -0.29561209 -0.35298445 0.083829277 -0.61768108 -514.50862 0 1352600 -514.50862 -514.50862 0.043788737 -0.091225204 -0.19763228 0.42022369 -514.50862 0 1352700 -514.50862 -514.50862 0.0012368077 0.0025860366 0.0020617498 -0.00093736349 -514.50862 0 1352800 -514.50862 -514.50862 0.00069487324 -0.0020584147 0.002763833 0.0013792015 -514.50862 0 1352827 -514.50862 -514.50862 -0.0011980958 -0.0028375946 -0.001060929 0.00030423619 -514.50862 0 Loop time of 1.15691 on 1 procs for 628 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.498778269 -514.50861942 -514.50861942 Force two-norm initial, final = 1.09653 2.66986e-06 Force max component initial, final = 1.035 2.24714e-06 Final line search alpha, max atom move = 1 2.24714e-06 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96654 | 0.96654 | 0.96654 | 0.0 | 83.55 Neigh | 0.077673 | 0.077673 | 0.077673 | 0.0 | 6.71 Comm | 0.030023 | 0.030023 | 0.030023 | 0.0 | 2.60 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.02 Modify | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.07 Other | | 0.08172 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27894 ave 27894 max 27894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27894 Ave neighs/atom = 240.466 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 : 1352827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352827 -514.68612 -514.68612 -518.29856 2.434334 -148.21045 -1409.1196 -514.68612 0 1352900 -514.69568 -514.69568 -37.004215 -66.334278 34.719873 -79.398241 -514.69568 0 1353000 -514.69642 -514.69642 7.0486204 19.112462 8.0287688 -5.9953694 -514.69642 0 1353100 -514.69643 -514.69643 3.3532909 3.967723 1.9360964 4.1560531 -514.69643 0 1353200 -514.69643 -514.69643 -4.5765072 -3.8885957 -3.526478 -6.3144479 -514.69643 0 1353300 -514.69643 -514.69643 0.50204683 0.83355576 -0.006232991 0.67881772 -514.69643 0 1353400 -514.69643 -514.69643 0.054496309 -0.35945771 0.34081638 0.18213026 -514.69643 0 1353500 -514.69643 -514.69643 0.15391085 0.41280447 0.32593477 -0.2770067 -514.69643 0 1353517 -514.69643 -514.69643 -0.040136798 0.068691943 0.060231603 -0.24933394 -514.69643 0 Loop time of 1.23609 on 1 procs for 690 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.686121114 -514.69643161 -514.69643161 Force two-norm initial, final = 1.17776 0.000249786 Force max component initial, final = 1.11593 0.000197453 Final line search alpha, max atom move = 1 0.000197453 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0168 | 1.0168 | 1.0168 | 0.0 | 82.26 Neigh | 0.10161 | 0.10161 | 0.10161 | 0.0 | 8.22 Comm | 0.032597 | 0.032597 | 0.032597 | 0.0 | 2.64 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.07 Other | | 0.08409 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27910 ave 27910 max 27910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27910 Ave neighs/atom = 240.603 Neighbor list builds = 142 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 : 1353517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353517 -514.89468 -514.89468 -482.25024 100.01764 -120.18141 -1426.5869 -514.89468 0 1353600 -514.90401 -514.90401 26.062459 41.343208 38.01633 -1.1721613 -514.90401 0 1353700 -514.90426 -514.90426 0.61344476 -2.6904407 -1.5351674 6.0659423 -514.90426 0 1353800 -514.90426 -514.90426 -3.0471897 -7.8482852 8.133375 -9.426659 -514.90426 0 1353900 -514.90427 -514.90427 -0.036412364 -0.42198177 0.36601934 -0.053274658 -514.90427 0 1354000 -514.90427 -514.90427 -0.0054409772 -0.0024923746 0.013045985 -0.026876542 -514.90427 0 1354100 -514.90427 -514.90427 -0.00082940154 0.0035755923 0.0011555991 -0.0072193961 -514.90427 0 1354200 -514.90427 -514.90427 -0.00016561759 0.00026022393 -0.00051967308 -0.00023740362 -514.90427 0 1354300 -514.90427 -514.90427 2.2536012e-08 -1.9910295e-07 -4.3878133e-07 7.0549231e-07 -514.90427 0 1354388 -514.90427 -514.90427 2.4291761e-09 2.4957504e-09 3.6538306e-09 1.1379473e-09 -514.90427 0 Loop time of 1.5143 on 1 procs for 871 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.894679136 -514.90426502 -514.90426502 Force two-norm initial, final = 1.19284 7.61502e-12 Force max component initial, final = 1.12892 2.88994e-12 Final line search alpha, max atom move = 1 2.88994e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2975 | 1.2975 | 1.2975 | 0.0 | 85.68 Neigh | 0.069043 | 0.069043 | 0.069043 | 0.0 | 4.56 Comm | 0.038348 | 0.038348 | 0.038348 | 0.0 | 2.53 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.01 Modify | 0.00097179 | 0.00097179 | 0.00097179 | 0.0 | 0.06 Other | | 0.1082 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27926 ave 27926 max 27926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27926 Ave neighs/atom = 240.741 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 : 1354388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354388 -515.11164 -515.11164 -424.52739 163.61795 -77.338673 -1359.8615 -515.11164 0 1354400 -515.11816 -515.11816 -50.009981 11.634121 -33.855753 -127.80831 -515.11816 0 1354500 -515.11965 -515.11965 -5.2110628 -13.130355 0.072541803 -2.5753751 -515.11965 0 1354600 -515.11967 -515.11967 -1.4875875 6.8102692 -6.3185855 -4.9544462 -515.11967 0 1354700 -515.11967 -515.11967 -0.083900349 -0.11319355 0.36792243 -0.50642993 -515.11967 0 1354800 -515.11967 -515.11967 -0.015042832 -0.011867076 -0.015170579 -0.01809084 -515.11967 0 1354898 -515.11967 -515.11967 -8.1393341e-06 -2.6108241e-05 -0.00018709662 0.00018878685 -515.11967 0 Loop time of 0.889275 on 1 procs for 510 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.111642801 -515.119674027 -515.119674027 Force two-norm initial, final = 1.14065 2.11815e-07 Force max component initial, final = 1.07545 1.49319e-07 Final line search alpha, max atom move = 1 1.49319e-07 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7577 | 0.7577 | 0.7577 | 0.0 | 85.20 Neigh | 0.045947 | 0.045947 | 0.045947 | 0.0 | 5.17 Comm | 0.022237 | 0.022237 | 0.022237 | 0.0 | 2.50 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.06 Other | | 0.06271 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27924 ave 27924 max 27924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27924 Ave neighs/atom = 240.724 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1354898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354898 -515.3225 -515.3225 -356.46079 176.66685 -20.434979 -1225.6143 -515.3225 0 1354900 -515.32281 -515.32281 -186.84376 -309.13884 -284.34325 32.950812 -515.32281 0 1355000 -515.32859 -515.32859 -0.8808727 -4.1311798 34.797485 -33.308923 -515.32859 0 1355100 -515.32861 -515.32861 3.9439107 5.3576139 2.3136365 4.1604818 -515.32861 0 1355200 -515.32861 -515.32861 -0.2061383 -0.58858351 -0.19233762 0.16250622 -515.32861 0 1355300 -515.32861 -515.32861 -0.0014790852 -0.0033852128 -4.2005646e-05 -0.001010037 -515.32861 0 1355400 -515.32861 -515.32861 -0.00050123512 -0.00038177016 -0.00045879036 -0.00066314483 -515.32861 0 1355479 -515.32861 -515.32861 4.6933946e-07 -2.8639634e-07 -3.2262303e-07 2.0170378e-06 -515.32861 0 Loop time of 1.0242 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 = -515.322501566 -515.328610446 -515.328610446 Force two-norm initial, final = 1.03052 1.76063e-09 Force max component initial, final = 0.968803 1.59463e-09 Final line search alpha, max atom move = 1 1.59463e-09 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86629 | 0.86629 | 0.86629 | 0.0 | 84.58 Neigh | 0.058249 | 0.058249 | 0.058249 | 0.0 | 5.69 Comm | 0.026684 | 0.026684 | 0.026684 | 0.0 | 2.61 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.06 Other | | 0.07222 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27944 ave 27944 max 27944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27944 Ave neighs/atom = 240.897 Neighbor list builds = 90 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1355479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355479 -515.51323 -515.51323 -289.00205 132.15586 46.938939 -1046.101 -515.51323 0 1355500 -515.51683 -515.51683 84.461528 78.558235 128.8194 46.006945 -515.51683 0 1355600 -515.51744 -515.51744 2.0294993 3.3397847 1.8040614 0.94465178 -515.51744 0 1355700 -515.51744 -515.51744 -0.060272288 -0.19355194 -0.7486138 0.76134888 -515.51744 0 1355800 -515.51744 -515.51744 0.50728872 0.19212757 0.62483901 0.70489958 -515.51744 0 1355900 -515.51744 -515.51744 0.23998996 0.24322168 0.2428355 0.23391269 -515.51744 0 1356000 -515.51744 -515.51744 0.1067344 0.10595355 0.019824236 0.1944254 -515.51744 0 1356100 -515.51744 -515.51744 0.021679796 -0.05064968 0.043631289 0.072057779 -515.51744 0 1356121 -515.51744 -515.51744 -0.090446072 -0.10395224 -0.043393166 -0.12399281 -515.51744 0 Loop time of 1.10589 on 1 procs for 642 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.513227905 -515.517439688 -515.517439688 Force two-norm initial, final = 0.879017 0.000144574 Force max component initial, final = 0.826603 9.7991e-05 Final line search alpha, max atom move = 1 9.7991e-05 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94468 | 0.94468 | 0.94468 | 0.0 | 85.42 Neigh | 0.052505 | 0.052505 | 0.052505 | 0.0 | 4.75 Comm | 0.02795 | 0.02795 | 0.02795 | 0.0 | 2.53 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.06 Other | | 0.07988 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27957 ave 27957 max 27957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27957 Ave neighs/atom = 241.009 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 : 1356121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356121 -515.67203 -515.67203 -225.84438 36.629164 122.04362 -836.20593 -515.67203 0 1356200 -515.67458 -515.67458 -9.5267433 -0.78200326 -13.482968 -14.315258 -515.67458 0 1356300 -515.6746 -515.6746 -0.93396905 -0.51245471 -1.7336881 -0.55576432 -515.6746 0 1356400 -515.6746 -515.6746 0.043792431 0.072861739 0.03984458 0.018670972 -515.6746 0 1356497 -515.6746 -515.6746 0.00067054407 0.0011207543 0.0006217869 0.00026909104 -515.6746 0 Loop time of 0.655184 on 1 procs for 376 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.672026547 -515.674595832 -515.674595832 Force two-norm initial, final = 0.704584 2.92621e-06 Force max component initial, final = 0.660576 8.8511e-07 Final line search alpha, max atom move = 1 8.8511e-07 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55561 | 0.55561 | 0.55561 | 0.0 | 84.80 Neigh | 0.035995 | 0.035995 | 0.035995 | 0.0 | 5.49 Comm | 0.016693 | 0.016693 | 0.016693 | 0.0 | 2.55 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.07 Other | | 0.04639 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27959 ave 27959 max 27959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27959 Ave neighs/atom = 241.026 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 : 1356497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356497 -515.79047 -515.79047 -166.9669 -93.002555 201.55778 -609.45593 -515.79047 0 1356500 -515.79076 -515.79076 72.333811 437.62122 -702.68806 482.06827 -515.79076 0 1356600 -515.79178 -515.79178 -0.24371027 2.3085134 -2.0343647 -1.0052795 -515.79178 0 1356700 -515.79178 -515.79178 0.52074653 0.13538865 1.140436 0.28641491 -515.79178 0 1356800 -515.79178 -515.79178 0.11597358 -0.0737072 0.25777982 0.16384812 -515.79178 0 1356900 -515.79178 -515.79178 0.01687479 0.037220818 -0.069465588 0.08286914 -515.79178 0 1357000 -515.79178 -515.79178 0.0002448841 -0.00010232856 0.0010436925 -0.00020671168 -515.79178 0 1357100 -515.79178 -515.79178 8.6991656e-06 1.9809077e-05 -8.8359074e-06 1.5124327e-05 -515.79178 0 1357200 -515.79178 -515.79178 1.762833e-08 5.9715241e-08 -1.4329188e-07 1.3646162e-07 -515.79178 0 1357266 -515.79178 -515.79178 -2.9993889e-08 1.0312136e-08 -4.3499627e-08 -5.6794178e-08 -515.79178 0 Loop time of 1.29613 on 1 procs for 769 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.79046511 -515.791784579 -515.791784579 Force two-norm initial, final = 0.537704 6.39134e-11 Force max component initial, final = 0.481363 4.4862e-11 Final line search alpha, max atom move = 1 4.4862e-11 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1367 | 1.1367 | 1.1367 | 0.0 | 87.70 Neigh | 0.032615 | 0.032615 | 0.032615 | 0.0 | 2.52 Comm | 0.031446 | 0.031446 | 0.031446 | 0.0 | 2.43 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.02 Modify | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 0.07 Other | | 0.09428 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27974 ave 27974 max 27974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27974 Ave neighs/atom = 241.155 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 : 1357266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357266 -515.8642 -515.8642 -113.04915 -236.43248 278.50379 -381.21875 -515.8642 0 1357300 -515.86468 -515.86468 9.5214908 29.695567 -3.6497099 2.5186152 -515.86468 0 1357400 -515.86472 -515.86472 -1.3872128 -4.3838819 0.3356225 -0.11337909 -515.86472 0 1357500 -515.86472 -515.86472 -0.052215272 1.3551728 -1.2582819 -0.25353674 -515.86472 0 1357600 -515.86472 -515.86472 -0.20360831 -0.22036017 -1.9323729 1.5419081 -515.86472 0 1357700 -515.86472 -515.86472 -0.13954555 -0.24222343 -0.01044754 -0.16596566 -515.86472 0 1357721 -515.86472 -515.86472 0.0031251845 0.0050872452 0.0032779445 0.0010103636 -515.86472 0 Loop time of 0.800047 on 1 procs for 455 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.864201352 -515.864720857 -515.864720857 Force two-norm initial, final = 0.429199 9.60799e-06 Force max component initial, final = 0.30106 4.01757e-06 Final line search alpha, max atom move = 1 4.01757e-06 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70095 | 0.70095 | 0.70095 | 0.0 | 87.61 Neigh | 0.019957 | 0.019957 | 0.019957 | 0.0 | 2.49 Comm | 0.019688 | 0.019688 | 0.019688 | 0.0 | 2.46 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.07 Other | | 0.05879 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27950 ave 27950 max 27950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27950 Ave neighs/atom = 240.948 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 : 1357721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357721 -515.89313 -515.89313 -65.181103 -373.5133 343.52725 -165.55726 -515.89313 0 1357800 -515.89327 -515.89327 9.3666195 12.293816 10.419222 5.38682 -515.89327 0 1357900 -515.89327 -515.89327 1.7845477 2.7180162 2.3984469 0.23717993 -515.89327 0 1358000 -515.89327 -515.89327 2.0630098 2.0814242 2.8233932 1.284212 -515.89327 0 1358100 -515.89327 -515.89327 -1.5402172 -1.0207228 -1.8442888 -1.7556402 -515.89327 0 1358200 -515.89327 -515.89327 -0.00042174825 0.00040805027 -0.0010698768 -0.00060341822 -515.89327 0 1358300 -515.89327 -515.89327 -4.9522965e-06 -0.00010445547 -8.4021238e-05 0.00017361981 -515.89327 0 1358400 -515.89327 -515.89327 -2.1497825e-09 1.3556977e-08 -1.3526871e-08 -6.4794532e-09 -515.89327 0 1358435 -515.89327 -515.89327 1.6934593e-08 2.0380729e-08 2.1214744e-08 9.2083071e-09 -515.89327 0 Loop time of 1.20475 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 = -515.893133453 -515.893274595 -515.893274595 Force two-norm initial, final = 0.423758 2.86513e-11 Force max component initial, final = 0.294952 1.6749e-11 Final line search alpha, max atom move = 1 1.6749e-11 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0601 | 1.0601 | 1.0601 | 0.0 | 87.99 Neigh | 0.026767 | 0.026767 | 0.026767 | 0.0 | 2.22 Comm | 0.02906 | 0.02906 | 0.02906 | 0.0 | 2.41 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.07 Other | | 0.08777 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27916 ave 27916 max 27916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27916 Ave neighs/atom = 240.655 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 : 1358435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358435 -515.88102 -515.88102 -22.03778 -483.88665 390.83069 26.942618 -515.88102 0 1358500 -515.88111 -515.88111 -0.25713588 -0.39297278 -0.80386335 0.4254285 -515.88111 0 1358600 -515.88111 -515.88111 -0.32769595 -0.32184483 0.076467274 -0.73771029 -515.88111 0 1358700 -515.88111 -515.88111 -0.057213226 -0.12990718 -0.062078931 0.020346438 -515.88111 0 1358800 -515.88111 -515.88111 -0.0015687397 -0.0016311324 -0.0020684352 -0.0010066516 -515.88111 0 1358854 -515.88111 -515.88111 -0.00011247305 -0.00076583927 0.00058279343 -0.00015437329 -515.88111 0 Loop time of 0.678005 on 1 procs for 419 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.881023224 -515.88111427 -515.88111427 Force two-norm initial, final = 0.492006 8.078e-07 Force max component initial, final = 0.382096 6.04871e-07 Final line search alpha, max atom move = 1 6.04871e-07 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60656 | 0.60656 | 0.60656 | 0.0 | 89.46 Neigh | 0.0049996 | 0.0049996 | 0.0049996 | 0.0 | 0.74 Comm | 0.016046 | 0.016046 | 0.016046 | 0.0 | 2.37 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.07 Other | | 0.04982 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27884 ave 27884 max 27884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27884 Ave neighs/atom = 240.379 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1358854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358854 -515.83475 -515.83475 18.130705 -551.39972 416.77731 189.01453 -515.83475 0 1358900 -515.83499 -515.83499 -2.0137345 -6.4642911 4.9977357 -4.574648 -515.83499 0 1359000 -515.835 -515.835 0.091423366 0.10998502 0.44659361 -0.28230853 -515.835 0 1359100 -515.835 -515.835 0.13291142 -1.0194984 0.68092438 0.73730827 -515.835 0 1359175 -515.835 -515.835 -0.048771378 -0.06637195 0.0072114513 -0.087153634 -515.835 0 Loop time of 0.54686 on 1 procs for 321 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.834751829 -515.834998599 -515.834998599 Force two-norm initial, final = 0.568987 9.10819e-05 Force max component initial, final = 0.435402 6.88152e-05 Final line search alpha, max atom move = 1 6.88152e-05 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48102 | 0.48102 | 0.48102 | 0.0 | 87.96 Neigh | 0.011843 | 0.011843 | 0.011843 | 0.0 | 2.17 Comm | 0.013345 | 0.013345 | 0.013345 | 0.0 | 2.44 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.08 Other | | 0.04016 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27852 ave 27852 max 27852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27852 Ave neighs/atom = 240.103 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 : 1359175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359175 -515.90082 -515.90082 -76.625751 -22.739798 103.67044 -310.80789 -515.90082 0 1359200 -515.90115 -515.90115 -26.073753 33.27366 -62.650566 -48.844353 -515.90115 0 1359300 -515.90118 -515.90118 -1.7638646 1.9432722 -4.2840912 -2.9507748 -515.90118 0 1359400 -515.90118 -515.90118 -0.83048708 -0.89291053 -2.1640882 0.56553749 -515.90118 0 1359500 -515.90118 -515.90118 0.75729661 0.87782721 1.1430699 0.25099276 -515.90118 0 1359600 -515.90118 -515.90118 -0.047111521 -0.036370649 -0.054247544 -0.050716369 -515.90118 0 1359700 -515.90118 -515.90118 -2.3425542e-05 4.7181981e-05 -2.3635301e-05 -9.3823305e-05 -515.90118 0 1359800 -515.90118 -515.90118 8.9914918e-07 1.7431949e-06 1.265308e-06 -3.110553e-07 -515.90118 0 1359900 -515.90118 -515.90118 -3.1376248e-07 -3.9483706e-07 -3.3075163e-07 -2.1569875e-07 -515.90118 0 1359947 -515.90118 -515.90118 1.2287233e-07 3.4571889e-07 -1.0345362e-07 1.2635173e-07 -515.90118 0 Loop time of 1.3007 on 1 procs for 772 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.900823426 -515.901176913 -515.901176913 Force two-norm initial, final = 0.274022 3.11814e-10 Force max component initial, final = 0.245427 2.72982e-10 Final line search alpha, max atom move = 1 2.72982e-10 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1582 | 1.1582 | 1.1582 | 0.0 | 89.05 Neigh | 0.013261 | 0.013261 | 0.013261 | 0.0 | 1.02 Comm | 0.030976 | 0.030976 | 0.030976 | 0.0 | 2.38 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.02 Modify | 0.00088573 | 0.00088573 | 0.00088573 | 0.0 | 0.07 Other | | 0.09713 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27880 ave 27880 max 27880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27880 Ave neighs/atom = 240.345 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1359947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359947 -515.84021 -515.84021 51.572413 -579.10294 463.69471 270.12546 -515.84021 0 1360000 -515.84058 -515.84058 -3.2971265 -0.36052888 -4.1950415 -5.335809 -515.84058 0 1360100 -515.84059 -515.84059 -0.27580658 -0.27818365 -0.25467886 -0.29455722 -515.84059 0 1360200 -515.84059 -515.84059 -0.0043514074 -0.011941565 0.014118389 -0.015231046 -515.84059 0 1360300 -515.84059 -515.84059 1.8220253e-05 -0.027482539 0.0071843764 0.020352824 -515.84059 0 1360400 -515.84059 -515.84059 -4.0673069e-05 -3.3649343e-05 -1.6558971e-05 -7.1810893e-05 -515.84059 0 1360500 -515.84059 -515.84059 -7.3884175e-07 3.4061264e-07 -1.3016676e-06 -1.2554703e-06 -515.84059 0 1360553 -515.84059 -515.84059 -1.5203256e-09 8.4791583e-09 -2.9820374e-08 1.6780239e-08 -515.84059 0 Loop time of 1.0565 on 1 procs for 606 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.840206578 -515.84058881 -515.84058881 Force two-norm initial, final = 0.628486 4.12421e-11 Force max component initial, final = 0.457262 2.35419e-11 Final line search alpha, max atom move = 1 2.35419e-11 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92976 | 0.92976 | 0.92976 | 0.0 | 88.00 Neigh | 0.021844 | 0.021844 | 0.021844 | 0.0 | 2.07 Comm | 0.025478 | 0.025478 | 0.025478 | 0.0 | 2.41 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.01 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.07 Other | | 0.07856 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27888 ave 27888 max 27888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27888 Ave neighs/atom = 240.414 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1360553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360553 -515.76272 -515.76272 89.526325 -541.5347 441.14304 368.97064 -515.76272 0 1360600 -515.76329 -515.76329 20.8018 30.310036 0.91108705 31.184277 -515.76329 0 1360700 -515.7633 -515.7633 -0.26243533 -0.40949238 0.7329533 -1.1107669 -515.7633 0 1360800 -515.7633 -515.7633 -0.56730423 -0.98396667 -0.44515927 -0.27278677 -515.7633 0 1360900 -515.7633 -515.7633 -0.16963367 -0.2023789 -0.31087759 0.0043554744 -515.7633 0 1361000 -515.7633 -515.7633 -0.058406023 -0.063967331 -0.096368243 -0.014882496 -515.7633 0 1361100 -515.7633 -515.7633 -0.00010309667 -0.00043427519 -4.4241012e-05 0.0001692262 -515.7633 0 1361200 -515.7633 -515.7633 -1.9657273e-05 -6.2762002e-05 4.9693461e-05 -4.5903278e-05 -515.7633 0 1361221 -515.7633 -515.7633 1.4701821e-05 2.9301314e-05 0.000105183 -9.0378849e-05 -515.7633 0 Loop time of 1.11343 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 = -515.762716645 -515.763298488 -515.763298488 Force two-norm initial, final = 0.632405 1.13689e-07 Force max component initial, final = 0.427613 8.3045e-08 Final line search alpha, max atom move = 1 8.3045e-08 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98417 | 0.98417 | 0.98417 | 0.0 | 88.39 Neigh | 0.020048 | 0.020048 | 0.020048 | 0.0 | 1.80 Comm | 0.026648 | 0.026648 | 0.026648 | 0.0 | 2.39 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.01 Modify | 0.00073028 | 0.00073028 | 0.00073028 | 0.0 | 0.07 Other | | 0.08168 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27888 ave 27888 max 27888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27888 Ave neighs/atom = 240.414 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1361221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361221 -515.6786 -515.6786 128.95162 -451.62681 397.82737 440.65431 -515.6786 0 1361300 -515.67932 -515.67932 2.5253975 7.2299234 -0.67952643 1.0257956 -515.67932 0 1361400 -515.67932 -515.67932 -0.93259793 -1.4849662 -1.2508505 -0.061977134 -515.67932 0 1361500 -515.67933 -515.67933 -0.74013078 -0.96855511 -0.30263743 -0.9491998 -515.67933 0 1361600 -515.67933 -515.67933 -1.3734711 -1.2540939 -1.9118785 -0.95444074 -515.67933 0 1361700 -515.67933 -515.67933 0.033317176 0.034775927 0.029948635 0.035226967 -515.67933 0 1361761 -515.67933 -515.67933 0.00038797161 0.00032209137 0.00026350038 0.00057832308 -515.67933 0 Loop time of 0.948921 on 1 procs for 540 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.678599661 -515.679326191 -515.679326191 Force two-norm initial, final = 0.60062 9.6853e-07 Force max component initial, final = 0.356641 4.56662e-07 Final line search alpha, max atom move = 1 4.56662e-07 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82592 | 0.82592 | 0.82592 | 0.0 | 87.04 Neigh | 0.029893 | 0.029893 | 0.029893 | 0.0 | 3.15 Comm | 0.023156 | 0.023156 | 0.023156 | 0.0 | 2.44 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.06 Other | | 0.06924 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27909 ave 27909 max 27909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27909 Ave neighs/atom = 240.595 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 : 1361761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361761 -515.59719 -515.59719 164.19476 -324.99035 337.33459 480.24003 -515.59719 0 1361800 -515.59792 -515.59792 14.669388 11.373004 24.264446 8.370713 -515.59792 0 1361900 -515.59796 -515.59796 -0.051835619 -0.21566656 -0.030786925 0.090946632 -515.59796 0 1362000 -515.59796 -515.59796 -0.42423077 -0.55834895 -0.087247646 -0.62709572 -515.59796 0 1362100 -515.59796 -515.59796 -0.0011036473 0.010091107 -0.021247206 0.0078451571 -515.59796 0 1362200 -515.59796 -515.59796 -4.1031558e-07 4.5560637e-06 -5.9814883e-06 1.9447778e-07 -515.59796 0 1362227 -515.59796 -515.59796 6.2472857e-08 1.1317006e-07 9.4210626e-08 -1.9962119e-08 -515.59796 0 Loop time of 0.784458 on 1 procs for 466 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.597188442 -515.597960704 -515.597960704 Force two-norm initial, final = 0.542974 2.58021e-10 Force max component initial, final = 0.379272 8.94009e-11 Final line search alpha, max atom move = 1 8.94009e-11 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68159 | 0.68159 | 0.68159 | 0.0 | 86.89 Neigh | 0.027394 | 0.027394 | 0.027394 | 0.0 | 3.49 Comm | 0.019024 | 0.019024 | 0.019024 | 0.0 | 2.43 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.01 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.07 Other | | 0.05582 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27941 ave 27941 max 27941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27941 Ave neighs/atom = 240.871 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 : 1362227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362227 -515.52622 -515.52622 182.69296 -193.84863 263.63379 478.29372 -515.52622 0 1362300 -515.5269 -515.5269 -10.02433 -9.1917535 -14.080222 -6.8010127 -515.5269 0 1362400 -515.52691 -515.52691 -0.26410883 -3.445548 0.2726619 2.3805596 -515.52691 0 1362500 -515.52691 -515.52691 -0.087557807 -0.04953289 -0.04357682 -0.16956371 -515.52691 0 1362600 -515.52691 -515.52691 3.4796784e-06 -9.0449054e-05 9.2938223e-05 7.9498658e-06 -515.52691 0 1362612 -515.52691 -515.52691 -1.4583551e-05 -2.4468804e-05 -1.9216227e-05 -6.5621194e-08 -515.52691 0 Loop time of 0.665747 on 1 procs for 385 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.52621571 -515.526907456 -515.526907456 Force two-norm initial, final = 0.470394 6.8533e-08 Force max component initial, final = 0.37778 1.9331e-08 Final line search alpha, max atom move = 1 1.9331e-08 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56967 | 0.56967 | 0.56967 | 0.0 | 85.57 Neigh | 0.032304 | 0.032304 | 0.032304 | 0.0 | 4.85 Comm | 0.016511 | 0.016511 | 0.016511 | 0.0 | 2.48 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.06 Other | | 0.04676 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27949 ave 27949 max 27949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27949 Ave neighs/atom = 240.94 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 : 1362612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362612 -515.4714 -515.4714 174.37505 -90.770771 180.70797 433.18796 -515.4714 0 1362700 -515.4719 -515.4719 5.9521958 18.915974 -1.6266338 0.56724707 -515.4719 0 1362800 -515.4719 -515.4719 -0.030509466 -0.12926229 -0.057783256 0.095517144 -515.4719 0 1362900 -515.4719 -515.4719 -0.00012752989 -0.00087182694 0.001063297 -0.00057405974 -515.4719 0 1363000 -515.4719 -515.4719 1.5392533e-05 3.695549e-05 -6.8102635e-06 1.6032371e-05 -515.4719 0 1363078 -515.4719 -515.4719 -4.3225826e-09 7.3002363e-09 -1.0650356e-08 -9.6176284e-09 -515.4719 0 Loop time of 0.82784 on 1 procs for 466 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.471398522 -515.471899961 -515.471899961 Force two-norm initial, final = 0.387482 1.97237e-11 Force max component initial, final = 0.3422 8.41429e-12 Final line search alpha, max atom move = 1 8.41429e-12 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71653 | 0.71653 | 0.71653 | 0.0 | 86.55 Neigh | 0.03 | 0.03 | 0.03 | 0.0 | 3.62 Comm | 0.020416 | 0.020416 | 0.020416 | 0.0 | 2.47 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.07 Other | | 0.06025 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27939 ave 27939 max 27939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27939 Ave neighs/atom = 240.853 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 : 1363078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363078 -515.43637 -515.43637 137.42469 -29.522486 91.885381 349.91116 -515.43637 0 1363100 -515.43658 -515.43658 -73.038355 -64.083954 -26.590599 -128.44051 -515.43658 0 1363200 -515.43664 -515.43664 0.27524987 0.12180237 0.27968675 0.42426047 -515.43664 0 1363300 -515.43664 -515.43664 -0.1023145 0.12058956 0.14025413 -0.5677872 -515.43664 0 1363400 -515.43664 -515.43664 0.0005926042 -0.03254341 0.007063868 0.027257355 -515.43664 0 1363500 -515.43664 -515.43664 -5.6218829e-08 2.8646057e-07 1.5055535e-07 -6.0567241e-07 -515.43664 0 1363533 -515.43664 -515.43664 2.8666075e-06 3.6247134e-06 2.8834085e-06 2.0917005e-06 -515.43664 0 Loop time of 0.830744 on 1 procs for 455 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.4363671 -515.436636376 -515.436636376 Force two-norm initial, final = 0.292291 4.10109e-09 Force max component initial, final = 0.276451 2.86407e-09 Final line search alpha, max atom move = 1 2.86407e-09 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71882 | 0.71882 | 0.71882 | 0.0 | 86.53 Neigh | 0.029464 | 0.029464 | 0.029464 | 0.0 | 3.55 Comm | 0.020546 | 0.020546 | 0.020546 | 0.0 | 2.47 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 0.07 Other | | 0.06124 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27933 ave 27933 max 27933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27933 Ave neighs/atom = 240.802 Neighbor list builds = 39 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1363533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363533 -515.42286 -515.42286 77.414703 -4.5104454 0.65554991 236.099 -515.42286 0 1363600 -515.42295 -515.42295 -12.121637 -12.778603 -8.0842685 -15.502039 -515.42295 0 1363700 -515.42295 -515.42295 1.5361308 1.4259518 2.4934643 0.6889764 -515.42295 0 1363800 -515.42295 -515.42295 -0.89230576 -0.93792109 -0.34721414 -1.3917821 -515.42295 0 1363900 -515.42295 -515.42295 -0.24526547 0.36938407 -1.2976542 0.19247375 -515.42295 0 1364000 -515.42295 -515.42295 -0.087023985 -0.10640158 -0.059817433 -0.094852947 -515.42295 0 1364025 -515.42295 -515.42295 0.0020440214 0.021699313 0.00036943145 -0.01593668 -515.42295 0 Loop time of 0.85678 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 = -515.42286339 -515.422951709 -515.422951709 Force two-norm initial, final = 0.188263 2.15953e-05 Force max component initial, final = 0.186552 1.71466e-05 Final line search alpha, max atom move = 1 1.71466e-05 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75148 | 0.75148 | 0.75148 | 0.0 | 87.71 Neigh | 0.021842 | 0.021842 | 0.021842 | 0.0 | 2.55 Comm | 0.020562 | 0.020562 | 0.020562 | 0.0 | 2.40 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.06 Other | | 0.06218 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27929 ave 27929 max 27929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27929 Ave neighs/atom = 240.767 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 : 1364025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364025 -515.43095 -515.43095 10.04751 12.423224 -88.532144 106.25145 -515.43095 0 1364100 -515.43099 -515.43099 1.0935961 0.76159105 -0.24580768 2.7650048 -515.43099 0 1364200 -515.43099 -515.43099 -0.049274621 -0.05570138 0.034705566 -0.12682805 -515.43099 0 1364300 -515.43099 -515.43099 -0.026128662 -0.088525048 -0.042592799 0.05273186 -515.43099 0 1364400 -515.43099 -515.43099 -0.03831201 -0.035069354 -0.031336496 -0.048530179 -515.43099 0 1364500 -515.43099 -515.43099 1.7620853e-05 -1.6347618e-05 4.3922121e-05 2.5288058e-05 -515.43099 0 1364600 -515.43099 -515.43099 3.0016346e-07 5.0439789e-07 4.4013478e-07 -4.4042286e-08 -515.43099 0 1364681 -515.43099 -515.43099 -7.5958907e-10 -2.115082e-09 -2.0529152e-09 1.88923e-09 -515.43099 0 Loop time of 1.09202 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 = -515.430952768 -515.430987615 -515.430987615 Force two-norm initial, final = 0.113778 5.85342e-12 Force max component initial, final = 0.0839588 1.67132e-12 Final line search alpha, max atom move = 1 1.67132e-12 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97816 | 0.97816 | 0.97816 | 0.0 | 89.57 Neigh | 0.0071781 | 0.0071781 | 0.0071781 | 0.0 | 0.66 Comm | 0.02554 | 0.02554 | 0.02554 | 0.0 | 2.34 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.07 Other | | 0.08027 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27943 ave 27943 max 27943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27943 Ave neighs/atom = 240.888 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 : 1364681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364681 -515.45924 -515.45924 -46.571888 53.381574 -171.95071 -21.146529 -515.45924 0 1364700 -515.45935 -515.45935 -1.5330806 -1.0435826 -4.3213792 0.76572009 -515.45935 0 1364800 -515.45935 -515.45935 -2.3361749 0.030641141 -1.5162035 -5.5229624 -515.45935 0 1364900 -515.45935 -515.45935 -1.113117 -1.6115244 -0.75407872 -0.97374799 -515.45935 0 1365000 -515.45935 -515.45935 -0.17340284 -0.34744956 -0.49959247 0.32683351 -515.45935 0 1365100 -515.45935 -515.45935 -0.0098598974 -0.0045804034 0.0073448988 -0.032344187 -515.45935 0 1365147 -515.45935 -515.45935 0.00074074665 0.00073458075 0.001537672 -5.0012844e-05 -515.45935 0 Loop time of 0.781119 on 1 procs for 466 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.459235326 -515.459353094 -515.459353094 Force two-norm initial, final = 0.155491 2.52545e-06 Force max component initial, final = 0.135875 1.21508e-06 Final line search alpha, max atom move = 1 1.21508e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70105 | 0.70105 | 0.70105 | 0.0 | 89.75 Neigh | 0.0044422 | 0.0044422 | 0.0044422 | 0.0 | 0.57 Comm | 0.018073 | 0.018073 | 0.018073 | 0.0 | 2.31 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.01 Modify | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.07 Other | | 0.05691 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5519 ave 5519 max 5519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27943 ave 27943 max 27943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27943 Ave neighs/atom = 240.888 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 : 1365147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365147 -515.50492 -515.50492 -83.851936 130.38939 -248.35047 -133.59473 -515.50492 0 1365200 -515.5052 -515.5052 1.7122076 2.6813685 -4.8199773 7.2752317 -515.5052 0 1365300 -515.5052 -515.5052 1.3595563 1.920474 -0.56484794 2.7230429 -515.5052 0 1365400 -515.5052 -515.5052 1.181602 1.3012723 2.133828 0.10970564 -515.5052 0 1365500 -515.5052 -515.5052 -0.0037797633 5.2340315 0.96161872 -6.2069895 -515.5052 0 1365600 -515.5052 -515.5052 0.57918341 0.47165665 0.6290452 0.63684839 -515.5052 0 1365700 -515.5052 -515.5052 -0.0001688259 -0.0020194384 0.0010189827 0.00049397799 -515.5052 0 1365800 -515.5052 -515.5052 -1.2781157e-05 -0.0039116102 0.0035062039 0.00036706284 -515.5052 0 1365801 -515.5052 -515.5052 0.014077128 0.018389436 0.016564023 0.0072779251 -515.5052 0 Loop time of 1.12365 on 1 procs for 654 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.504919918 -515.505201185 -515.505201185 Force two-norm initial, final = 0.260144 2.05453e-05 Force max component initial, final = 0.196237 1.45287e-05 Final line search alpha, max atom move = 1 1.45287e-05 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99734 | 0.99734 | 0.99734 | 0.0 | 88.76 Neigh | 0.01761 | 0.01761 | 0.01761 | 0.0 | 1.57 Comm | 0.026417 | 0.026417 | 0.026417 | 0.0 | 2.35 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.02 Modify | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.07 Other | | 0.08126 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27988 ave 27988 max 27988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27988 Ave neighs/atom = 241.276 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 : 1365801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365801 -515.56365 -515.56365 -100.3412 236.80569 -316.78282 -221.04647 -515.56365 0 1365900 -515.5641 -515.5641 -8.1066277 -10.857084 -8.6910941 -4.7717053 -515.5641 0 1366000 -515.5641 -515.5641 -0.083148527 -0.045643543 0.086759458 -0.2905615 -515.5641 0 1366057 -515.5641 -515.5641 -0.017383014 -0.043325582 -0.023206556 0.014383097 -515.5641 0 Loop time of 0.444084 on 1 procs for 256 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.563651618 -515.56409618 -515.56409618 Force two-norm initial, final = 0.372242 7.80272e-05 Force max component initial, final = 0.250292 3.42248e-05 Final line search alpha, max atom move = 1 3.42248e-05 Iterations, force evaluations = 256 512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38197 | 0.38197 | 0.38197 | 0.0 | 86.01 Neigh | 0.020289 | 0.020289 | 0.020289 | 0.0 | 4.57 Comm | 0.01097 | 0.01097 | 0.01097 | 0.0 | 2.47 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.06 Other | | 0.03052 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28010 ave 28010 max 28010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28010 Ave neighs/atom = 241.466 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 : 1366057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366057 -515.62932 -515.62932 -99.80271 348.86338 -374.7117 -273.55981 -515.62932 0 1366100 -515.62982 -515.62982 -19.27921 -27.781135 -54.004956 23.94846 -515.62982 0 1366200 -515.62986 -515.62986 -0.654653 -0.41632662 -1.0149892 -0.53264315 -515.62986 0 1366300 -515.62986 -515.62986 -0.86118287 -0.31875427 -1.1234584 -1.141336 -515.62986 0 1366331 -515.62986 -515.62986 0.051747098 -0.13707067 0.18100374 0.11130822 -515.62986 0 Loop time of 0.501596 on 1 procs for 274 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.62932271 -515.62985785 -515.62985785 Force two-norm initial, final = 0.470828 0.000204726 Force max component initial, final = 0.296035 0.000143007 Final line search alpha, max atom move = 1 0.000143007 Iterations, force evaluations = 274 548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42229 | 0.42229 | 0.42229 | 0.0 | 84.19 Neigh | 0.031539 | 0.031539 | 0.031539 | 0.0 | 6.29 Comm | 0.012661 | 0.012661 | 0.012661 | 0.0 | 2.52 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00033236 | 0.00033236 | 0.00033236 | 0.0 | 0.07 Other | | 0.0347 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27998 ave 27998 max 27998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27998 Ave neighs/atom = 241.362 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 : 1366331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366331 -515.69405 -515.69405 -85.288092 445.32418 -418.229 -282.95945 -515.69405 0 1366400 -515.69456 -515.69456 4.9614983 1.638481 4.5834342 8.6625796 -515.69456 0 1366500 -515.69456 -515.69456 -0.80664135 2.2576392 -4.0379088 -0.63965454 -515.69456 0 1366600 -515.69456 -515.69456 -0.64892175 -0.73749968 -0.98500887 -0.22425671 -515.69456 0 1366700 -515.69456 -515.69456 -0.62462314 -0.91016374 -0.6302357 -0.33346996 -515.69456 0 1366800 -515.69456 -515.69456 -0.0057088013 -0.0085042837 -0.0058303909 -0.0027917292 -515.69456 0 1366900 -515.69456 -515.69456 -0.00029020739 -7.6649474e-05 -0.0012953287 0.000501356 -515.69456 0 1367000 -515.69456 -515.69456 3.7338687e-06 8.605995e-06 -2.8468823e-06 5.4424934e-06 -515.69456 0 1367049 -515.69456 -515.69456 6.2440673e-08 -1.4274344e-06 1.8943823e-07 1.4253182e-06 -515.69456 0 Loop time of 1.25579 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 = -515.694052569 -515.69456485 -515.69456485 Force two-norm initial, final = 0.540974 1.86005e-09 Force max component initial, final = 0.351789 1.12727e-09 Final line search alpha, max atom move = 1 1.12727e-09 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1002 | 1.1002 | 1.1002 | 0.0 | 87.61 Neigh | 0.034213 | 0.034213 | 0.034213 | 0.0 | 2.72 Comm | 0.030326 | 0.030326 | 0.030326 | 0.0 | 2.41 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.0008111 | 0.0008111 | 0.0008111 | 0.0 | 0.06 Other | | 0.09002 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28010 ave 28010 max 28010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28010 Ave neighs/atom = 241.466 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 : 1367049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367049 -515.74868 -515.74868 -59.008991 512.04558 -444.10748 -244.96508 -515.74868 0 1367100 -515.74905 -515.74905 -22.868471 -16.507998 -34.209926 -17.887488 -515.74905 0 1367200 -515.74906 -515.74906 0.36797445 0.39401416 -0.61151408 1.3214233 -515.74906 0 1367300 -515.74906 -515.74906 -0.083372839 -1.6218918 -0.20815897 1.5799323 -515.74906 0 1367400 -515.74906 -515.74906 -0.40571579 -0.47898752 -0.3664627 -0.37169714 -515.74906 0 1367428 -515.74906 -515.74906 -0.0085495983 0.12768853 -0.12417575 -0.029161579 -515.74906 0 Loop time of 0.656046 on 1 procs for 379 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.748676341 -515.749057511 -515.749057511 Force two-norm initial, final = 0.574665 0.000174528 Force max component initial, final = 0.404463 0.000100828 Final line search alpha, max atom move = 1 0.000100828 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57172 | 0.57172 | 0.57172 | 0.0 | 87.15 Neigh | 0.021646 | 0.021646 | 0.021646 | 0.0 | 3.30 Comm | 0.015764 | 0.015764 | 0.015764 | 0.0 | 2.40 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 0.07 Other | | 0.04633 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27998 ave 27998 max 27998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27998 Ave neighs/atom = 241.362 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 : 1367428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367428 -515.78358 -515.78358 -24.32348 536.03628 -448.77992 -160.2268 -515.78358 0 1367500 -515.78378 -515.78378 -2.2964173 6.7097639 -13.135707 -0.4633088 -515.78378 0 1367600 -515.78379 -515.78379 1.4019362 0.70617373 0.36864932 3.1309854 -515.78379 0 1367700 -515.78379 -515.78379 -0.011876796 -0.25276633 -0.076708305 0.29384425 -515.78379 0 1367800 -515.78379 -515.78379 -0.0323121 -0.034044267 -0.04725613 -0.015635904 -515.78379 0 1367884 -515.78379 -515.78379 0.0023061484 -0.0020435977 0.018087922 -0.0091258786 -515.78379 0 Loop time of 0.795374 on 1 procs for 456 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.783580428 -515.78378702 -515.78378702 Force two-norm initial, final = 0.568385 1.61738e-05 Force max component initial, final = 0.423387 1.42895e-05 Final line search alpha, max atom move = 1 1.42895e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69642 | 0.69642 | 0.69642 | 0.0 | 87.56 Neigh | 0.02297 | 0.02297 | 0.02297 | 0.0 | 2.89 Comm | 0.019084 | 0.019084 | 0.019084 | 0.0 | 2.40 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00053048 | 0.00053048 | 0.00053048 | 0.0 | 0.07 Other | | 0.05625 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28012 ave 28012 max 28012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28012 Ave neighs/atom = 241.483 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 : 1367884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367884 -515.78978 -515.78978 14.827907 509.5422 -430.41172 -34.646755 -515.78978 0 1367900 -515.78987 -515.78987 -1.6769227 -2.1715241 -0.72326598 -2.135978 -515.78987 0 1368000 -515.78987 -515.78987 0.16423821 0.13396374 0.15147087 0.20728001 -515.78987 0 1368100 -515.78987 -515.78987 -0.010141296 -0.010179608 -0.0097279499 -0.010516329 -515.78987 0 1368156 -515.78987 -515.78987 -0.0015860278 -0.0018381478 -0.00094786898 -0.0019720667 -515.78987 0 Loop time of 0.488632 on 1 procs for 272 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.789777382 -515.789873255 -515.789873255 Force two-norm initial, final = 0.527687 2.36722e-06 Force max component initial, final = 0.402449 1.55762e-06 Final line search alpha, max atom move = 1 1.55762e-06 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43891 | 0.43891 | 0.43891 | 0.0 | 89.83 Neigh | 0.0011787 | 0.0011787 | 0.0011787 | 0.0 | 0.24 Comm | 0.011229 | 0.011229 | 0.011229 | 0.0 | 2.30 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.07 Other | | 0.03692 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27977 ave 27977 max 27977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27977 Ave neighs/atom = 241.181 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 : 1368156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368156 -515.76005 -515.76005 55.237516 433.25019 -389.78224 122.2446 -515.76005 0 1368200 -515.76021 -515.76021 13.086183 11.860727 9.7462096 17.651612 -515.76021 0 1368300 -515.76022 -515.76022 1.9890451 0.97743664 3.0509646 1.9387339 -515.76022 0 1368400 -515.76022 -515.76022 1.3894689 1.3944176 0.76921513 2.0047738 -515.76022 0 1368500 -515.76022 -515.76022 0.0040749918 0.0047494634 0.0019507049 0.005524807 -515.76022 0 1368544 -515.76022 -515.76022 0.0030601888 0.0028077985 0.0035175513 0.0028552165 -515.76022 0 Loop time of 0.69462 on 1 procs for 388 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.760047492 -515.760221082 -515.760221082 Force two-norm initial, final = 0.473277 5.03675e-06 Force max component initial, final = 0.342193 2.77893e-06 Final line search alpha, max atom move = 1 2.77893e-06 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60151 | 0.60151 | 0.60151 | 0.0 | 86.60 Neigh | 0.02613 | 0.02613 | 0.02613 | 0.0 | 3.76 Comm | 0.016936 | 0.016936 | 0.016936 | 0.0 | 2.44 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.07 Other | | 0.04948 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28001 ave 28001 max 28001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28001 Ave neighs/atom = 241.388 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 : 1368544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368544 -515.68997 -515.68997 95.285937 316.00818 -329.25937 299.109 -515.68997 0 1368600 -515.69051 -515.69051 22.575713 25.376197 30.053416 12.297525 -515.69051 0 1368700 -515.69052 -515.69052 -0.55604393 -2.1423189 -0.47364728 0.94783443 -515.69052 0 1368800 -515.69052 -515.69052 -0.052463158 0.0050956666 -0.10102324 -0.061461897 -515.69052 0 1368805 -515.69052 -515.69052 0.0015652952 -0.038204574 0.037423285 0.0054771747 -515.69052 0 Loop time of 0.5025 on 1 procs for 261 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 = -515.689972273 -515.690521613 -515.690521613 Force two-norm initial, final = 0.444644 6.39363e-05 Force max component initial, final = 0.260069 3.01754e-05 Final line search alpha, max atom move = 1 3.01754e-05 Iterations, force evaluations = 261 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42455 | 0.42455 | 0.42455 | 0.0 | 84.49 Neigh | 0.029523 | 0.029523 | 0.029523 | 0.0 | 5.88 Comm | 0.012658 | 0.012658 | 0.012658 | 0.0 | 2.52 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.06 Other | | 0.03537 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27994 ave 27994 max 27994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27994 Ave neighs/atom = 241.328 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 : 1368805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368805 -515.57869 -515.57869 135.24611 174.43235 -253.38346 484.68945 -515.57869 0 1368900 -515.57998 -515.57998 0.1701498 -0.67006293 -1.4879262 2.6684386 -515.57998 0 1369000 -515.57998 -515.57998 0.24805883 1.0926038 -0.16516265 -0.18326469 -515.57998 0 1369100 -515.57998 -515.57998 0.052698822 0.17710062 -0.046591356 0.027587205 -515.57998 0 1369200 -515.57998 -515.57998 0.040997945 0.02351955 0.046304832 0.053169452 -515.57998 0 1369236 -515.57998 -515.57998 -0.0012932009 -0.020916279 -0.018940967 0.035977643 -515.57998 0 Loop time of 0.763826 on 1 procs for 431 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 = -515.578689233 -515.579980521 -515.579980521 Force two-norm initial, final = 0.483752 4.10088e-05 Force max component initial, final = 0.38287 2.84177e-05 Final line search alpha, max atom move = 1 2.84177e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66409 | 0.66409 | 0.66409 | 0.0 | 86.94 Neigh | 0.026445 | 0.026445 | 0.026445 | 0.0 | 3.46 Comm | 0.018403 | 0.018403 | 0.018403 | 0.0 | 2.41 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.06 Other | | 0.05431 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27988 ave 27988 max 27988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27988 Ave neighs/atom = 241.276 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1369236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369236 -515.42926 -515.42926 176.57202 29.74851 -169.56574 669.53328 -515.42926 0 1369300 -515.43162 -515.43162 19.102639 -91.967791 73.150427 76.125279 -515.43162 0 1369400 -515.43167 -515.43167 -0.59225805 3.7468 -8.2335793 2.7100051 -515.43167 0 1369500 -515.43167 -515.43167 -1.5826037 -5.4211867 -0.21754977 0.89092545 -515.43167 0 1369600 -515.43167 -515.43167 0.1825922 1.1202691 0.11868804 -0.69118056 -515.43167 0 1369700 -515.43167 -515.43167 0.002661091 -0.023003379 0.012220642 0.01876601 -515.43167 0 1369800 -515.43167 -515.43167 -0.00081411759 0.001178067 -0.0016739851 -0.0019464347 -515.43167 0 1369900 -515.43167 -515.43167 9.5099749e-06 -1.0026455e-05 -7.9476841e-06 4.6504064e-05 -515.43167 0 1370000 -515.43167 -515.43167 4.2184154e-07 4.1819702e-07 3.8581171e-07 4.6151589e-07 -515.43167 0 1370097 -515.43167 -515.43167 -1.1309581e-08 -1.3205183e-09 -1.4448632e-08 -1.8159593e-08 -515.43167 0 Loop time of 1.51843 on 1 procs for 861 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.429258081 -515.431672264 -515.431672264 Force two-norm initial, final = 0.591144 1.98308e-11 Force max component initial, final = 0.528954 1.43453e-11 Final line search alpha, max atom move = 1 1.43453e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3191 | 1.3191 | 1.3191 | 0.0 | 86.87 Neigh | 0.0533 | 0.0533 | 0.0533 | 0.0 | 3.51 Comm | 0.036934 | 0.036934 | 0.036934 | 0.0 | 2.43 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.02 Modify | 0.00095749 | 0.00095749 | 0.00095749 | 0.0 | 0.06 Other | | 0.1079 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27980 ave 27980 max 27980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27980 Ave neighs/atom = 241.207 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 : 1370097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370097 -515.24864 -515.24864 221.8587 -95.17328 -87.02399 847.77337 -515.24864 0 1370100 -515.24997 -515.24997 259.5324 -305.81729 -589.09672 1673.5112 -515.24997 0 1370200 -515.25249 -515.25249 1.7666077 -5.6893625 -0.63840211 11.627588 -515.25249 0 1370300 -515.25252 -515.25252 5.4459223 6.1894141 4.5804992 5.5678537 -515.25252 0 1370400 -515.25252 -515.25252 0.013469146 0.066115979 0.032622594 -0.058331135 -515.25252 0 1370500 -515.25252 -515.25252 -0.0315483 -0.033344779 -0.025546604 -0.035753517 -515.25252 0 1370600 -515.25252 -515.25252 0.00065243614 0.00047973172 0.00076433096 0.00071324573 -515.25252 0 1370603 -515.25252 -515.25252 0.00060363681 0.00066570103 0.00041986058 0.00072534882 -515.25252 0 Loop time of 0.930572 on 1 procs for 506 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.248643937 -515.252518049 -515.252518049 Force two-norm initial, final = 0.732654 8.71694e-07 Force max component initial, final = 0.669898 5.73098e-07 Final line search alpha, max atom move = 1 5.73098e-07 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7819 | 0.7819 | 0.7819 | 0.0 | 84.02 Neigh | 0.059306 | 0.059306 | 0.059306 | 0.0 | 6.37 Comm | 0.023782 | 0.023782 | 0.023782 | 0.0 | 2.56 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.06 Other | | 0.06486 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27968 ave 27968 max 27968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27968 Ave neighs/atom = 241.103 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 : 1370603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370603 -515.04724 -515.04724 274.59117 -177.4494 -11.886308 1013.1092 -515.04724 0 1370700 -515.05281 -515.05281 -2.2196839 -6.5884075 -5.47722 5.4065759 -515.05281 0 1370800 -515.05281 -515.05281 0.42997559 -0.53494613 -0.86146958 2.6863425 -515.05281 0 1370900 -515.05281 -515.05281 -0.022217846 0.0047913192 -0.094512262 0.023067405 -515.05281 0 1370905 -515.05281 -515.05281 -0.00094530486 0.0081942615 0.0094291119 -0.020459288 -515.05281 0 Loop time of 0.562279 on 1 procs for 302 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.047241371 -515.052812684 -515.052812684 Force two-norm initial, final = 0.874524 2.06273e-05 Force max component initial, final = 0.800757 1.61693e-05 Final line search alpha, max atom move = 1 1.61693e-05 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46666 | 0.46666 | 0.46666 | 0.0 | 82.99 Neigh | 0.041285 | 0.041285 | 0.041285 | 0.0 | 7.34 Comm | 0.01455 | 0.01455 | 0.01455 | 0.0 | 2.59 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00035644 | 0.00035644 | 0.00035644 | 0.0 | 0.06 Other | | 0.03933 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27928 ave 27928 max 27928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27928 Ave neighs/atom = 240.759 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 : 1370905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370905 -514.83786 -514.83786 334.26245 -202.15766 50.915402 1154.0296 -514.83786 0 1371000 -514.84515 -514.84515 -0.10748124 -16.6821 16.227425 0.13223152 -514.84515 0 1371100 -514.84518 -514.84518 -4.361947 -4.0948081 -5.7616739 -3.229359 -514.84518 0 1371200 -514.84519 -514.84519 -2.590102 -1.5516995 -2.1106854 -4.1079212 -514.84519 0 1371300 -514.84519 -514.84519 -0.77653927 -4.474212 0.24932539 1.8952688 -514.84519 0 1371400 -514.84519 -514.84519 -0.15771375 0.22216061 0.6175065 -1.3128084 -514.84519 0 1371500 -514.84519 -514.84519 -0.35591259 0.0041139729 -0.35381283 -0.71803893 -514.84519 0 1371600 -514.84519 -514.84519 0.028810922 0.039337099 -0.048957438 0.096053104 -514.84519 0 1371700 -514.84519 -514.84519 9.5983727e-06 0.00048997539 -0.00025633932 -0.00020484095 -514.84519 0 1371800 -514.84519 -514.84519 6.8175768e-05 0.00011124237 1.6463581e-05 7.6821348e-05 -514.84519 0 1371900 -514.84519 -514.84519 9.6755506e-08 1.203567e-07 1.0194828e-07 6.7961538e-08 -514.84519 0 1371970 -514.84519 -514.84519 1.3697104e-10 5.0686213e-09 -2.8658248e-09 -1.7918834e-09 -514.84519 0 Loop time of 1.8259 on 1 procs for 1065 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.837863797 -514.845189344 -514.845189344 Force two-norm initial, final = 0.992282 8.36722e-12 Force max component initial, final = 0.91247 4.01039e-12 Final line search alpha, max atom move = 1 4.01039e-12 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5878 | 1.5878 | 1.5878 | 0.0 | 86.96 Neigh | 0.062664 | 0.062664 | 0.062664 | 0.0 | 3.43 Comm | 0.044354 | 0.044354 | 0.044354 | 0.0 | 2.43 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.01 Modify | 0.0011926 | 0.0011926 | 0.0011926 | 0.0 | 0.07 Other | | 0.1296 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27928 ave 27928 max 27928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27928 Ave neighs/atom = 240.759 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 : 1371970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371970 -514.63427 -514.63427 394.51293 -167.31273 97.886183 1252.9653 -514.63427 0 1372000 -514.64223 -514.64223 129.60302 291.22143 140.71709 -43.129452 -514.64223 0 1372100 -514.6431 -514.6431 4.6955099 5.1629542 4.5258469 4.3977285 -514.6431 0 1372200 -514.64311 -514.64311 0.36236992 0.85567561 -0.5930112 0.82444536 -514.64311 0 1372300 -514.64311 -514.64311 -0.018663709 -0.030106651 -0.015732044 -0.010152433 -514.64311 0 1372400 -514.64311 -514.64311 -2.2241574e-07 1.7465462e-06 1.2396382e-06 -3.6534316e-06 -514.64311 0 1372500 -514.64311 -514.64311 4.0573893e-09 -6.0591436e-09 2.1263122e-08 -3.0318105e-09 -514.64311 0 1372553 -514.64311 -514.64311 -1.1216556e-08 -1.1317571e-08 -1.5419974e-09 -2.0790099e-08 -514.64311 0 Loop time of 1.08914 on 1 procs for 583 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.634266234 -514.643105871 -514.643105871 Force two-norm initial, final = 1.06856 2.09621e-11 Force max component initial, final = 0.991174 1.6446e-11 Final line search alpha, max atom move = 1 1.6446e-11 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92299 | 0.92299 | 0.92299 | 0.0 | 84.74 Neigh | 0.060002 | 0.060002 | 0.060002 | 0.0 | 5.51 Comm | 0.027435 | 0.027435 | 0.027435 | 0.0 | 2.52 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.06 Other | | 0.07783 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27924 ave 27924 max 27924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27924 Ave neighs/atom = 240.724 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 : 1372553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372553 -514.44921 -514.44921 444.09371 -84.221638 128.6117 1287.8911 -514.44921 0 1372600 -514.45844 -514.45844 -281.86439 -601.3573 -137.01541 -107.22047 -514.45844 0 1372700 -514.45892 -514.45892 -3.0874853 -7.0993698 8.0719652 -10.235051 -514.45892 0 1372800 -514.45893 -514.45893 -1.0897352 -5.9617669 0.85482222 1.837739 -514.45893 0 1372900 -514.45893 -514.45893 1.3292177 0.90335226 0.69869102 2.3856098 -514.45893 0 1373000 -514.45893 -514.45893 0.033213451 -0.007633838 0.0072964061 0.099977784 -514.45893 0 1373100 -514.45893 -514.45893 0.0002688626 1.5232309e-05 -0.00053760338 0.0013289589 -514.45893 0 1373200 -514.45893 -514.45893 3.4535137e-06 2.5975116e-05 -1.1762324e-05 -3.8522513e-06 -514.45893 0 1373300 -514.45893 -514.45893 1.5259455e-07 -2.7568236e-07 1.1683807e-06 -4.3491472e-07 -514.45893 0 1373400 -514.45893 -514.45893 4.7873478e-08 1.0007977e-07 -1.4055533e-07 1.8409599e-07 -514.45893 0 1373432 -514.45893 -514.45893 2.0626031e-08 -7.3140283e-09 2.3495645e-08 4.5696476e-08 -514.45893 0 Loop time of 1.55183 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 = -514.449207428 -514.45893271 -514.45893271 Force two-norm initial, final = 1.08974 4.21483e-11 Force max component initial, final = 1.01943 3.61724e-11 Final line search alpha, max atom move = 1 3.61724e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.325 | 1.325 | 1.325 | 0.0 | 85.39 Neigh | 0.076797 | 0.076797 | 0.076797 | 0.0 | 4.95 Comm | 0.039194 | 0.039194 | 0.039194 | 0.0 | 2.53 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.0010483 | 0.0010483 | 0.0010483 | 0.0 | 0.07 Other | | 0.1095 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27904 ave 27904 max 27904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27904 Ave neighs/atom = 240.552 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 : 1373432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373432 -514.29252 -514.29252 473.82306 27.248421 143.87159 1250.3492 -514.29252 0 1373500 -514.30179 -514.30179 -15.083558 -39.528031 -31.984927 26.262285 -514.30179 0 1373600 -514.30219 -514.30219 1.285097 10.925181 0.58431205 -7.6542022 -514.30219 0 1373700 -514.3022 -514.3022 -4.006066 -1.3390154 -7.733147 -2.9460357 -514.3022 0 1373800 -514.3022 -514.3022 0.007046669 0.036105924 0.028226142 -0.043192059 -514.3022 0 1373900 -514.3022 -514.3022 0.0034745333 -0.0011435827 -0.005537711 0.017104894 -514.3022 0 1374000 -514.3022 -514.3022 -1.3222288e-06 -3.7442517e-05 -2.1981802e-05 5.5457633e-05 -514.3022 0 1374100 -514.3022 -514.3022 -1.4212265e-07 2.5141667e-07 -5.217954e-07 -1.559892e-07 -514.3022 0 1374200 -514.3022 -514.3022 2.3628581e-09 5.852908e-09 6.6074748e-09 -5.3718084e-09 -514.3022 0 1374212 -514.3022 -514.3022 4.1335207e-09 3.2976019e-09 4.1490497e-09 4.9539103e-09 -514.3022 0 Loop time of 1.40043 on 1 procs for 780 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.292521658 -514.302199317 -514.302199317 Force two-norm initial, final = 1.05458 7.28928e-12 Force max component initial, final = 0.990443 3.92454e-12 Final line search alpha, max atom move = 1 3.92454e-12 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1865 | 1.1865 | 1.1865 | 0.0 | 84.72 Neigh | 0.077767 | 0.077767 | 0.077767 | 0.0 | 5.55 Comm | 0.035593 | 0.035593 | 0.035593 | 0.0 | 2.54 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.02 Modify | 0.0008769 | 0.0008769 | 0.0008769 | 0.0 | 0.06 Other | | 0.09952 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27832 ave 27832 max 27832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27832 Ave neighs/atom = 239.931 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 : 1374212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374212 -514.1697 -514.1697 468.6982 131.37827 139.11452 1135.6018 -514.1697 0 1374300 -514.17795 -514.17795 -50.843531 -5.4025703 -71.48275 -75.645273 -514.17795 0 1374400 -514.17817 -514.17817 14.31137 0.82774107 21.023259 21.08311 -514.17817 0 1374500 -514.17817 -514.17817 1.5832247 3.5592441 1.1832208 0.0072091161 -514.17817 0 1374600 -514.17818 -514.17818 -0.019733612 -0.070742666 0.061221814 -0.049679984 -514.17818 0 1374700 -514.17818 -514.17818 -0.010645845 -0.027779357 -0.0060853657 0.0019271888 -514.17818 0 1374800 -514.17818 -514.17818 5.5358854e-05 4.719689e-05 3.7064478e-05 8.1815194e-05 -514.17818 0 1374886 -514.17818 -514.17818 -3.7717101e-05 -2.3963807e-05 -7.318433e-05 -1.6003167e-05 -514.17818 0 Loop time of 1.21929 on 1 procs for 674 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.169697172 -514.178175215 -514.178175215 Force two-norm initial, final = 0.96175 6.32102e-08 Force max component initial, final = 0.900298 5.80649e-08 Final line search alpha, max atom move = 1 5.80649e-08 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0257 | 1.0257 | 1.0257 | 0.0 | 84.12 Neigh | 0.075781 | 0.075781 | 0.075781 | 0.0 | 6.22 Comm | 0.031248 | 0.031248 | 0.031248 | 0.0 | 2.56 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 0.07 Other | | 0.08557 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27763 ave 27763 max 27763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27763 Ave neighs/atom = 239.336 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 : 1374886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374886 -514.0812 -514.0812 425.77421 206.42244 118.37554 952.52465 -514.0812 0 1374900 -514.08582 -514.08582 110.88735 -21.948673 44.443711 310.16701 -514.08582 0 1375000 -514.0875 -514.0875 3.5355945 2.7271858 5.1333442 2.7462534 -514.0875 0 1375100 -514.08752 -514.08752 -1.5863961 0.37602128 -5.690112 0.55490258 -514.08752 0 1375200 -514.08753 -514.08753 1.6378582 3.5527587 2.0786932 -0.71787722 -514.08753 0 1375300 -514.08753 -514.08753 0.15873018 0.39888684 -0.015121808 0.092425503 -514.08753 0 1375400 -514.08753 -514.08753 0.057549038 0.048083544 0.021869802 0.10269377 -514.08753 0 1375500 -514.08753 -514.08753 0.14320687 0.12837604 0.10670685 0.19453773 -514.08753 0 1375600 -514.08753 -514.08753 0.064118834 -0.27721309 0.033642123 0.43592747 -514.08753 0 1375700 -514.08753 -514.08753 0.00033466588 3.1176567e-05 -0.0012252145 0.0021980356 -514.08753 0 1375800 -514.08753 -514.08753 0.00051949773 0.00039455413 0.00081457765 0.00034936142 -514.08753 0 1375900 -514.08753 -514.08753 7.0808528e-05 2.4441939e-05 0.00027301664 -8.5032996e-05 -514.08753 0 1375971 -514.08753 -514.08753 1.613321e-05 2.3362132e-05 9.7766661e-06 1.5260831e-05 -514.08753 0 Loop time of 1.92069 on 1 procs for 1085 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.081195137 -514.08752947 -514.08752947 Force two-norm initial, final = 0.817292 2.48677e-08 Force max component initial, final = 0.755806 1.85505e-08 Final line search alpha, max atom move = 1 1.85505e-08 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.662 | 1.662 | 1.662 | 0.0 | 86.53 Neigh | 0.070261 | 0.070261 | 0.070261 | 0.0 | 3.66 Comm | 0.047204 | 0.047204 | 0.047204 | 0.0 | 2.46 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.0013254 | 0.0013254 | 0.0013254 | 0.0 | 0.07 Other | | 0.1396 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27725 ave 27725 max 27725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27725 Ave neighs/atom = 239.009 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 : 1375971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375971 -514.02376 -514.02376 345.62648 231.22257 87.935139 717.72171 -514.02376 0 1376000 -514.02676 -514.02676 45.416799 50.417737 41.958888 43.873771 -514.02676 0 1376100 -514.02755 -514.02755 1.8709687 2.6729203 -2.185252 5.1252378 -514.02755 0 1376200 -514.02756 -514.02756 1.3450126 2.1677546 3.3946367 -1.5273535 -514.02756 0 1376300 -514.02756 -514.02756 0.21077394 0.14100687 0.044665737 0.44664923 -514.02756 0 1376400 -514.02756 -514.02756 -0.037928387 0.04296107 -0.10825735 -0.048488883 -514.02756 0 1376500 -514.02756 -514.02756 -0.00070363865 0.0012791799 -0.0016687078 -0.0017213881 -514.02756 0 1376600 -514.02756 -514.02756 -2.7924153e-05 -3.4090508e-05 8.7555003e-06 -5.8437451e-05 -514.02756 0 1376700 -514.02756 -514.02756 -5.8466097e-06 -1.1048175e-05 -2.1325704e-05 1.4834049e-05 -514.02756 0 1376787 -514.02756 -514.02756 -1.333237e-09 -2.2444832e-08 -1.6590109e-09 2.0104132e-08 -514.02756 0 Loop time of 1.38552 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 = -514.023756532 -514.027559449 -514.027559449 Force two-norm initial, final = 0.629865 1.85963e-10 Force max component initial, final = 0.569952 4.40044e-11 Final line search alpha, max atom move = 1 4.40044e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1991 | 1.1991 | 1.1991 | 0.0 | 86.55 Neigh | 0.05218 | 0.05218 | 0.05218 | 0.0 | 3.77 Comm | 0.03434 | 0.03434 | 0.03434 | 0.0 | 2.48 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.001004 | 0.001004 | 0.001004 | 0.0 | 0.07 Other | | 0.09867 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27687 ave 27687 max 27687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27687 Ave neighs/atom = 238.681 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 : 1376787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376787 -513.9925 -513.9925 226.00188 182.54342 49.671543 445.79067 -513.9925 0 1376800 -513.99342 -513.99342 -32.052791 -50.225581 -294.11603 248.18324 -513.99342 0 1376900 -513.99403 -513.99403 -5.442882 -9.4294904 -7.3196237 0.4204682 -513.99403 0 1377000 -513.99405 -513.99405 -0.10393245 2.3197828 -0.39259697 -2.2389832 -513.99405 0 1377100 -513.99405 -513.99405 1.0483531 -0.70208836 2.4773299 1.3698177 -513.99405 0 1377200 -513.99405 -513.99405 -0.76920272 -0.083113651 -1.9235683 -0.30092617 -513.99405 0 1377300 -513.99405 -513.99405 -0.025332798 0.013362065 -0.043567707 -0.045792752 -513.99405 0 1377400 -513.99405 -513.99405 -0.038134057 -0.095352241 0.0077844272 -0.026834357 -513.99405 0 1377500 -513.99405 -513.99405 -0.029152316 -0.026631602 -0.033137639 -0.027687707 -513.99405 0 1377600 -513.99405 -513.99405 -5.7489034e-05 -0.0001813872 9.5084843e-05 -8.6164747e-05 -513.99405 0 1377700 -513.99405 -513.99405 -4.1452513e-10 1.2054924e-08 -1.2371513e-09 -1.2061348e-08 -513.99405 0 1377759 -513.99405 -513.99405 -1.7219297e-08 1.2628783e-09 -1.9050269e-08 -3.3870501e-08 -513.99405 0 Loop time of 1.68933 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 = -513.992497224 -513.994047572 -513.994047572 Force two-norm initial, final = 0.400824 3.41058e-11 Force max component initial, final = 0.35424 2.69169e-11 Final line search alpha, max atom move = 1 2.69169e-11 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4717 | 1.4717 | 1.4717 | 0.0 | 87.11 Neigh | 0.052167 | 0.052167 | 0.052167 | 0.0 | 3.09 Comm | 0.041055 | 0.041055 | 0.041055 | 0.0 | 2.43 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.02 Modify | 0.0011964 | 0.0011964 | 0.0011964 | 0.0 | 0.07 Other | | 0.123 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27697 ave 27697 max 27697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27697 Ave neighs/atom = 238.767 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 : 1377759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377759 -513.98311 -513.98311 80.557524 78.093826 8.259631 155.31911 -513.98311 0 1377800 -513.98331 -513.98331 -28.632474 -18.165804 6.8129988 -74.544618 -513.98331 0 1377900 -513.98334 -513.98334 0.5035859 1.2834558 -0.35211709 0.57941898 -513.98334 0 1378000 -513.98334 -513.98334 -1.160776 -1.1724443 -2.5946092 0.28472556 -513.98334 0 1378046 -513.98334 -513.98334 -0.072973035 -0.0025269869 -0.10604873 -0.11034339 -513.98334 0 Loop time of 0.528257 on 1 procs for 287 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.98311097 -513.983342286 -513.983342286 Force two-norm initial, final = 0.144671 0.000147751 Force max component initial, final = 0.123475 8.77229e-05 Final line search alpha, max atom move = 1 8.77229e-05 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4424 | 0.4424 | 0.4424 | 0.0 | 83.75 Neigh | 0.034633 | 0.034633 | 0.034633 | 0.0 | 6.56 Comm | 0.013624 | 0.013624 | 0.013624 | 0.0 | 2.58 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.01 Modify | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.07 Other | | 0.03719 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27695 ave 27695 max 27695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27695 Ave neighs/atom = 238.75 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 : 1378046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378046 -513.99377 -513.99377 -74.564216 -49.379861 -33.940331 -140.37246 -513.99377 0 1378100 -513.99394 -513.99394 0.90604389 8.8641802 3.596859 -9.7429076 -513.99394 0 1378200 -513.99397 -513.99397 -0.43580541 -0.56152903 -0.70153254 -0.044354653 -513.99397 0 1378300 -513.99397 -513.99397 0.07346324 0.36775852 0.70296867 -0.85033748 -513.99397 0 1378400 -513.99397 -513.99397 -2.4701938 -3.2477507 -1.9823125 -2.1805182 -513.99397 0 1378463 -513.99397 -513.99397 -0.094008641 -0.025482752 -0.15459072 -0.10195245 -513.99397 0 Loop time of 0.760363 on 1 procs for 417 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.993765285 -513.993973842 -513.993973842 Force two-norm initial, final = 0.127918 0.000172149 Force max component initial, final = 0.11161 0.000122898 Final line search alpha, max atom move = 1 0.000122898 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62562 | 0.62562 | 0.62562 | 0.0 | 82.28 Neigh | 0.061201 | 0.061201 | 0.061201 | 0.0 | 8.05 Comm | 0.020226 | 0.020226 | 0.020226 | 0.0 | 2.66 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.01 Modify | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.07 Other | | 0.05271 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27713 ave 27713 max 27713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27713 Ave neighs/atom = 238.905 Neighbor list builds = 84 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1378463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378463 -514.02577 -514.02577 -222.65259 -164.0511 -75.441693 -428.46498 -514.02577 0 1378500 -514.02703 -514.02703 -14.569989 -27.53439 -16.939373 0.7637969 -514.02703 0 1378600 -514.02725 -514.02725 3.6028715 4.2081255 1.397021 5.203468 -514.02725 0 1378700 -514.02726 -514.02726 0.050156044 0.32375627 -0.74030095 0.56701281 -514.02726 0 1378800 -514.02726 -514.02726 0.62146873 0.30441101 0.90973064 0.65026456 -514.02726 0 1378900 -514.02726 -514.02726 -0.015596218 -0.0041651313 0.025824954 -0.068448476 -514.02726 0 1379000 -514.02726 -514.02726 0.00093783249 -0.0019972803 -0.028766102 0.03357688 -514.02726 0 1379100 -514.02726 -514.02726 -0.0035418551 -0.0037211294 0.0098848599 -0.016789296 -514.02726 0 1379200 -514.02726 -514.02726 -0.00010319989 -0.0059527415 0.0053521287 0.00029101309 -514.02726 0 1379300 -514.02726 -514.02726 -4.712122e-07 9.876955e-06 4.0133403e-06 -1.5303932e-05 -514.02726 0 1379400 -514.02726 -514.02726 2.3110344e-07 2.1741875e-07 1.8351469e-07 2.9237688e-07 -514.02726 0 1379406 -514.02726 -514.02726 -1.8016035e-08 -7.9985049e-08 -7.5352147e-08 1.0128909e-07 -514.02726 0 Loop time of 1.65045 on 1 procs for 943 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 = -514.025768326 -514.027263446 -514.027263446 Force two-norm initial, final = 0.385091 1.30972e-10 Force max component initial, final = 0.340623 8.05165e-11 Final line search alpha, max atom move = 1 8.05165e-11 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4161 | 1.4161 | 1.4161 | 0.0 | 85.80 Neigh | 0.073424 | 0.073424 | 0.073424 | 0.0 | 4.45 Comm | 0.041048 | 0.041048 | 0.041048 | 0.0 | 2.49 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.02 Modify | 0.0011961 | 0.0011961 | 0.0011961 | 0.0 | 0.07 Other | | 0.1184 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27705 ave 27705 max 27705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27705 Ave neighs/atom = 238.836 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 : 1379406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379406 -514.08302 -514.08302 -347.29515 -231.96515 -114.0231 -695.89722 -514.08302 0 1379500 -514.08665 -514.08665 1.8934309 -37.613453 -21.266388 64.560134 -514.08665 0 1379600 -514.08675 -514.08675 2.9031455 4.249165 4.7734075 -0.31313589 -514.08675 0 1379700 -514.08675 -514.08675 -2.0358944 -0.20260201 -4.1437152 -1.7613661 -514.08675 0 1379800 -514.08675 -514.08675 -0.13388795 0.10358232 -0.98808957 0.48284341 -514.08675 0 1379900 -514.08675 -514.08675 -2.7595665e-05 0.034604167 -0.017027122 -0.017659832 -514.08675 0 1380000 -514.08675 -514.08675 2.788585e-05 0.00011636663 6.3771798e-05 -9.6480877e-05 -514.08675 0 1380100 -514.08675 -514.08675 3.2826015e-05 1.690814e-05 6.435981e-06 7.5133924e-05 -514.08675 0 1380200 -514.08675 -514.08675 6.6723301e-09 1.4785371e-08 -1.1409739e-08 1.6641358e-08 -514.08675 0 1380215 -514.08675 -514.08675 -6.1383564e-07 -7.3039331e-07 -3.9818739e-07 -7.1292621e-07 -514.08675 0 Loop time of 1.39987 on 1 procs for 809 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.08302178 -514.086753835 -514.086753835 Force two-norm initial, final = 0.615327 8.71545e-10 Force max component initial, final = 0.552995 5.80084e-10 Final line search alpha, max atom move = 1 5.80084e-10 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2058 | 1.2058 | 1.2058 | 0.0 | 86.14 Neigh | 0.057849 | 0.057849 | 0.057849 | 0.0 | 4.13 Comm | 0.034745 | 0.034745 | 0.034745 | 0.0 | 2.48 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00097609 | 0.00097609 | 0.00097609 | 0.0 | 0.07 Other | | 0.1003 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27740 ave 27740 max 27740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27740 Ave neighs/atom = 239.138 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 : 1380215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380215 -514.17037 -514.17037 -440.58041 -236.64963 -145.39873 -939.69286 -514.17037 0 1380300 -514.17631 -514.17631 -91.507315 -279.90671 -109.15247 114.53723 -514.17631 0 1380400 -514.17675 -514.17675 -19.50508 2.8626806 -24.543063 -36.834858 -514.17675 0 1380500 -514.17676 -514.17676 -1.0922024 -0.98579129 -0.88048322 -1.4103328 -514.17676 0 1380600 -514.17676 -514.17676 0.10343857 0.041973668 0.22282012 0.045521929 -514.17676 0 1380700 -514.17676 -514.17676 0.020361885 -0.076459791 -0.032133045 0.16967849 -514.17676 0 1380800 -514.17676 -514.17676 0.0042369922 0.0047303641 0.0029467622 0.0050338502 -514.17676 0 1380890 -514.17676 -514.17676 9.0630009e-05 -0.00035334648 -0.00020026897 0.00082550548 -514.17676 0 Loop time of 1.2553 on 1 procs for 675 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.17037152 -514.176761776 -514.176761776 Force two-norm initial, final = 0.813648 7.8974e-07 Force max component initial, final = 0.746244 6.55472e-07 Final line search alpha, max atom move = 1 6.55472e-07 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0245 | 1.0245 | 1.0245 | 0.0 | 81.62 Neigh | 0.10969 | 0.10969 | 0.10969 | 0.0 | 8.74 Comm | 0.033632 | 0.033632 | 0.033632 | 0.0 | 2.68 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00083232 | 0.00083232 | 0.00083232 | 0.0 | 0.07 Other | | 0.08649 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27750 ave 27750 max 27750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27750 Ave neighs/atom = 239.224 Neighbor list builds = 158 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 : 1380890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380890 -514.2918 -514.2918 -510.8528 -199.03135 -167.711 -1165.816 -514.2918 0 1380900 -514.29723 -514.29723 -40.18331 17.681417 -13.890024 -124.34132 -514.29723 0 1381000 -514.30066 -514.30066 -62.613748 -105.63646 -50.525723 -31.679061 -514.30066 0 1381100 -514.30079 -514.30079 0.098112392 -11.631421 12.814646 -0.88888814 -514.30079 0 1381200 -514.3008 -514.3008 -1.2638897 -0.15446787 -5.360987 1.7237857 -514.3008 0 1381300 -514.3008 -514.3008 -0.20290641 -0.14048991 -0.078993903 -0.38923541 -514.3008 0 1381400 -514.3008 -514.3008 -0.097916151 -0.25473248 0.1327032 -0.17171917 -514.3008 0 1381500 -514.3008 -514.3008 -0.0041013748 0.019880407 -0.0040582377 -0.028126294 -514.3008 0 1381600 -514.3008 -514.3008 -2.7011875e-05 0.0011927897 -0.0009380871 -0.00033573827 -514.3008 0 1381700 -514.3008 -514.3008 5.5777511e-06 4.9078466e-06 5.6120781e-06 6.2133284e-06 -514.3008 0 1381792 -514.3008 -514.3008 -1.4078677e-08 2.4911749e-08 -3.6200507e-09 -6.352773e-08 -514.3008 0 Loop time of 1.59152 on 1 procs for 902 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.291800078 -514.30080256 -514.30080256 Force two-norm initial, final = 0.99256 6.08786e-11 Force max component initial, final = 0.925076 5.04026e-11 Final line search alpha, max atom move = 1 5.04026e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3293 | 1.3293 | 1.3293 | 0.0 | 83.52 Neigh | 0.10982 | 0.10982 | 0.10982 | 0.0 | 6.90 Comm | 0.041293 | 0.041293 | 0.041293 | 0.0 | 2.59 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.0010207 | 0.0010207 | 0.0010207 | 0.0 | 0.06 Other | | 0.1099 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27836 ave 27836 max 27836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27836 Ave neighs/atom = 239.966 Neighbor list builds = 156 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 : 1381792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381792 -514.44891 -514.44891 -552.15213 -127.95631 -176.28998 -1352.2101 -514.44891 0 1381800 -514.45489 -514.45489 490.13081 1297.8837 -429.05904 601.56778 -514.45489 0 1381900 -514.45972 -514.45972 -52.382731 -57.50487 -24.650896 -74.992428 -514.45972 0 1382000 -514.45978 -514.45978 -1.7995744 7.0287873 -5.3634177 -7.0640928 -514.45978 0 1382100 -514.45979 -514.45979 7.8420821 10.097779 1.9754226 11.453045 -514.45979 0 1382200 -514.45979 -514.45979 0.062728435 -0.20377524 -0.067985014 0.45994556 -514.45979 0 1382300 -514.45979 -514.45979 0.024614795 0.21691182 0.21363514 -0.35670258 -514.45979 0 1382400 -514.45979 -514.45979 0.051192743 -0.2411117 -0.13269087 0.5273808 -514.45979 0 1382500 -514.45979 -514.45979 -0.031573045 -0.038244125 -0.028703229 -0.027771782 -514.45979 0 1382600 -514.45979 -514.45979 -0.00055802948 -0.00076327175 -0.00052980502 -0.00038101166 -514.45979 0 1382700 -514.45979 -514.45979 -6.7446349e-07 -6.7097538e-05 5.637036e-05 8.7037877e-06 -514.45979 0 1382798 -514.45979 -514.45979 -6.2193009e-08 -4.9908405e-07 -2.4038552e-07 5.5289054e-07 -514.45979 0 Loop time of 1.81154 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 = -514.448908132 -514.459789149 -514.459789149 Force two-norm initial, final = 1.13812 6.46439e-10 Force max component initial, final = 1.07203 4.38289e-10 Final line search alpha, max atom move = 1 4.38289e-10 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5291 | 1.5291 | 1.5291 | 0.0 | 84.41 Neigh | 0.105 | 0.105 | 0.105 | 0.0 | 5.80 Comm | 0.046288 | 0.046288 | 0.046288 | 0.0 | 2.56 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.01 Modify | 0.0012276 | 0.0012276 | 0.0012276 | 0.0 | 0.07 Other | | 0.1297 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27882 ave 27882 max 27882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27882 Ave neighs/atom = 240.362 Neighbor list builds = 145 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 : 1382798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382798 -514.63863 -514.63863 -552.76467 -28.011699 -163.90876 -1466.3735 -514.63863 0 1382800 -514.63903 -514.63903 -180.15993 -339.08391 -314.8178 113.42192 -514.63903 0 1382900 -514.64995 -514.64995 -25.253226 -42.290378 27.73607 -61.205368 -514.64995 0 1383000 -514.65006 -514.65006 12.013268 6.3624929 9.7313216 19.945988 -514.65006 0 1383100 -514.65007 -514.65007 -0.87925188 0.58457225 0.73481467 -3.9571426 -514.65007 0 1383200 -514.65008 -514.65008 -0.38831942 -0.89865204 -0.16113432 -0.1051719 -514.65008 0 1383300 -514.65008 -514.65008 0.49633272 0.22680458 0.64637683 0.61581676 -514.65008 0 1383400 -514.65008 -514.65008 -0.069819594 -0.12005282 0.17200862 -0.26141459 -514.65008 0 1383500 -514.65008 -514.65008 0.012265292 -0.0085684459 0.013715469 0.031648853 -514.65008 0 1383600 -514.65008 -514.65008 -0.0020436238 0.0022547234 -0.013702903 0.0053173085 -514.65008 0 1383700 -514.65008 -514.65008 -3.4094018e-06 -8.4969441e-06 4.2552871e-07 -2.1567901e-06 -514.65008 0 1383800 -514.65008 -514.65008 -7.8492458e-09 5.7794626e-08 2.5082438e-09 -8.3850607e-08 -514.65008 0 1383835 -514.65008 -514.65008 1.2923749e-08 5.2766097e-09 3.9514155e-09 2.9543222e-08 -514.65008 0 Loop time of 1.82739 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 = -514.638632979 -514.650076934 -514.650076934 Force two-norm initial, final = 1.22629 3.55692e-11 Force max component initial, final = 1.1615 2.34002e-11 Final line search alpha, max atom move = 1 2.34002e-11 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5509 | 1.5509 | 1.5509 | 0.0 | 84.87 Neigh | 0.098725 | 0.098725 | 0.098725 | 0.0 | 5.40 Comm | 0.0466 | 0.0466 | 0.0466 | 0.0 | 2.55 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.02 Modify | 0.0012498 | 0.0012498 | 0.0012498 | 0.0 | 0.07 Other | | 0.1297 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27898 ave 27898 max 27898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27898 Ave neighs/atom = 240.5 Neighbor list builds = 145 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 : 1383835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383835 -514.85233 -514.85233 -519.18419 68.666558 -132.85182 -1493.3673 -514.85233 0 1383900 -514.86247 -514.86247 98.577182 145.17995 44.517091 106.0345 -514.86247 0 1384000 -514.863 -514.863 -14.844166 -24.925528 -40.067897 20.460927 -514.863 0 1384100 -514.86303 -514.86303 -9.7640088 -13.654567 -6.6622404 -8.9752195 -514.86303 0 1384200 -514.86303 -514.86303 0.1684109 -0.06740784 0.56497693 0.0076636049 -514.86303 0 1384299 -514.86303 -514.86303 -7.3624581e-05 -2.2552783e-05 0.0014619866 -0.0016603075 -514.86303 0 Loop time of 0.870624 on 1 procs for 464 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.852327505 -514.863026819 -514.863026819 Force two-norm initial, final = 1.24731 3.7387e-06 Force max component initial, final = 1.18192 1.3141e-06 Final line search alpha, max atom move = 1 1.3141e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71052 | 0.71052 | 0.71052 | 0.0 | 81.61 Neigh | 0.075468 | 0.075468 | 0.075468 | 0.0 | 8.67 Comm | 0.023436 | 0.023436 | 0.023436 | 0.0 | 2.69 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 0.06 Other | | 0.06054 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27902 ave 27902 max 27902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27902 Ave neighs/atom = 240.534 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 : 1384299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384299 -515.07717 -515.07717 -460.38807 134.69227 -83.730675 -1432.1258 -515.07717 0 1384300 -515.07747 -515.07747 315.02008 457.86419 368.32959 118.86648 -515.07747 0 1384400 -515.086 -515.086 -30.35458 8.7257748 -105.9307 6.1411893 -515.086 0 1384500 -515.08618 -515.08618 -6.2640259 -9.3801739 -3.0277303 -6.3841734 -515.08618 0 1384600 -515.08618 -515.08618 0.44856724 1.8746391 -3.4700383 2.9411009 -515.08618 0 1384700 -515.08618 -515.08618 -0.00018621936 -4.6311914e-05 -0.00058635393 7.400778e-05 -515.08618 0 1384800 -515.08618 -515.08618 -8.4074467e-08 -2.5365097e-07 -2.3346939e-07 2.3489696e-07 -515.08618 0 1384900 -515.08618 -515.08618 8.539472e-09 1.1388803e-08 6.0176345e-09 8.2119788e-09 -515.08618 0 1384908 -515.08618 -515.08618 5.7270303e-10 -8.8770848e-10 1.8026025e-09 8.0321506e-10 -515.08618 0 Loop time of 1.11995 on 1 procs for 609 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.077168939 -515.086177637 -515.086177637 Force two-norm initial, final = 1.19816 6.00703e-12 Force max component initial, final = 1.13268 1.77794e-12 Final line search alpha, max atom move = 1 1.77794e-12 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92233 | 0.92233 | 0.92233 | 0.0 | 82.35 Neigh | 0.088963 | 0.088963 | 0.088963 | 0.0 | 7.94 Comm | 0.029613 | 0.029613 | 0.029613 | 0.0 | 2.64 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.06 Other | | 0.07816 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27932 ave 27932 max 27932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27932 Ave neighs/atom = 240.793 Neighbor list builds = 121 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1384908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384908 -515.29823 -515.29823 -386.46622 153.25457 -16.980402 -1295.6728 -515.29823 0 1385000 -515.30508 -515.30508 -9.1398714 -0.75270885 6.6833319 -33.350237 -515.30508 0 1385100 -515.3051 -515.3051 3.4711646 8.6135419 3.1236148 -1.3236628 -515.3051 0 1385200 -515.3051 -515.3051 1.2407525 0.084432966 3.477676 0.16014847 -515.3051 0 1385300 -515.3051 -515.3051 -0.70084562 -0.75761659 -1.1891532 -0.15576707 -515.3051 0 1385400 -515.3051 -515.3051 -0.15749321 0.1593799 -0.086042557 -0.54581698 -515.3051 0 1385500 -515.3051 -515.3051 -0.33282303 -0.35708338 -0.26856043 -0.37282528 -515.3051 0 1385600 -515.3051 -515.3051 -0.10114663 0.24219961 0.1778018 -0.7234413 -515.3051 0 1385700 -515.30511 -515.30511 0.0006611025 -0.0010755754 0.0014352529 0.00162363 -515.30511 0 1385800 -515.30511 -515.30511 0.00017112569 0.00020529795 0.00016509239 0.00014298674 -515.30511 0 1385900 -515.30511 -515.30511 1.1570525e-06 2.6542845e-06 -8.5957245e-07 1.6764454e-06 -515.30511 0 1385947 -515.30511 -515.30511 -4.943881e-08 -6.6328905e-08 -5.4691497e-08 -2.7296028e-08 -515.30511 0 Loop time of 1.80494 on 1 procs for 1039 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.298225434 -515.305105023 -515.305105023 Force two-norm initial, final = 1.0862 7.57123e-11 Force max component initial, final = 1.02421 5.24005e-11 Final line search alpha, max atom move = 1 5.24005e-11 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5589 | 1.5589 | 1.5589 | 0.0 | 86.37 Neigh | 0.068951 | 0.068951 | 0.068951 | 0.0 | 3.82 Comm | 0.044804 | 0.044804 | 0.044804 | 0.0 | 2.48 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.0012686 | 0.0012686 | 0.0012686 | 0.0 | 0.07 Other | | 0.1308 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27960 ave 27960 max 27960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27960 Ave neighs/atom = 241.034 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 : 1385947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385947 -515.50083 -515.50083 -310.69383 115.30424 62.237334 -1109.6231 -515.50083 0 1386000 -515.50538 -515.50538 28.002905 -22.084092 40.50969 65.583118 -515.50538 0 1386100 -515.50559 -515.50559 -10.198668 10.960549 -31.343935 -10.212619 -515.50559 0 1386200 -515.5056 -515.5056 -5.5820351 -3.5257776 -5.5950297 -7.6252979 -515.5056 0 1386300 -515.50561 -515.50561 7.2456559 15.496272 5.0766326 1.1640633 -515.50561 0 1386400 -515.50561 -515.50561 0.38396858 -0.4377271 0.63729546 0.9523374 -515.50561 0 1386500 -515.50561 -515.50561 -0.0010010326 -0.0026179201 -0.0058844912 0.0054993136 -515.50561 0 1386600 -515.50561 -515.50561 -1.8087686e-05 2.1598486e-06 -2.0028885e-05 -3.6394022e-05 -515.50561 0 1386700 -515.50561 -515.50561 2.627937e-07 8.8295516e-06 -8.252112e-06 2.1094145e-07 -515.50561 0 1386729 -515.50561 -515.50561 -2.2318252e-08 -2.4341176e-08 -1.8203964e-08 -2.4409615e-08 -515.50561 0 Loop time of 1.4116 on 1 procs for 782 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.500833528 -515.505610963 -515.505610963 Force two-norm initial, final = 0.93126 3.89249e-11 Force max component initial, final = 0.876792 1.92908e-11 Final line search alpha, max atom move = 1 1.92908e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1817 | 1.1817 | 1.1817 | 0.0 | 83.72 Neigh | 0.092203 | 0.092203 | 0.092203 | 0.0 | 6.53 Comm | 0.036833 | 0.036833 | 0.036833 | 0.0 | 2.61 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.0009644 | 0.0009644 | 0.0009644 | 0.0 | 0.07 Other | | 0.09967 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27957 ave 27957 max 27957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27957 Ave neighs/atom = 241.009 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 : 1386729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386729 -515.6726 -515.6726 -239.3786 26.010549 149.37785 -893.5242 -515.6726 0 1386800 -515.6755 -515.6755 29.073381 51.099181 5.6957712 30.42519 -515.6755 0 1386900 -515.67556 -515.67556 -1.0310942 10.047776 -7.9117901 -5.2292687 -515.67556 0 1387000 -515.67557 -515.67557 -0.038048389 -6.4097699 2.5412033 3.7544215 -515.67557 0 1387100 -515.67557 -515.67557 0.30058553 0.17841415 0.63935016 0.083992283 -515.67557 0 1387200 -515.67557 -515.67557 0.0018540361 0.0022296757 0.008532748 -0.0052003155 -515.67557 0 1387203 -515.67557 -515.67557 -0.0015154217 -0.0051542928 0.0095716327 -0.0089636049 -515.67557 0 Loop time of 0.880705 on 1 procs for 474 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.672603689 -515.675570587 -515.675570587 Force two-norm initial, final = 0.755556 1.53822e-05 Force max component initial, final = 0.705838 7.5593e-06 Final line search alpha, max atom move = 1 7.5593e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70425 | 0.70425 | 0.70425 | 0.0 | 79.96 Neigh | 0.092884 | 0.092884 | 0.092884 | 0.0 | 10.55 Comm | 0.024005 | 0.024005 | 0.024005 | 0.0 | 2.73 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.07 Other | | 0.05878 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27955 ave 27955 max 27955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27955 Ave neighs/atom = 240.991 Neighbor list builds = 140 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 : 1387203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387203 -515.80461 -515.80461 -173.8942 -99.063094 239.22343 -661.84293 -515.80461 0 1387300 -515.80618 -515.80618 -4.5832621 27.172659 -16.086019 -24.836427 -515.80618 0 1387400 -515.80619 -515.80619 1.0407353 3.5537269 -0.11677188 -0.31474915 -515.80619 0 1387500 -515.80619 -515.80619 0.090552725 0.016831534 0.079046586 0.17578006 -515.80619 0 1387600 -515.80619 -515.80619 -3.2505446e-06 -1.6316043e-06 -2.1214281e-06 -5.9986015e-06 -515.80619 0 1387700 -515.80619 -515.80619 -1.1087029e-08 -7.9774734e-09 -1.5025939e-08 -1.0257673e-08 -515.80619 0 1387721 -515.80619 -515.80619 2.5150942e-08 7.8205198e-08 -1.9274659e-09 -8.2490596e-10 -515.80619 0 Loop time of 0.888271 on 1 procs for 518 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.804606298 -515.806190008 -515.806190008 Force two-norm initial, final = 0.589636 6.26894e-11 Force max component initial, final = 0.522721 6.17577e-11 Final line search alpha, max atom move = 1 6.17577e-11 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75394 | 0.75394 | 0.75394 | 0.0 | 84.88 Neigh | 0.048725 | 0.048725 | 0.048725 | 0.0 | 5.49 Comm | 0.022602 | 0.022602 | 0.022602 | 0.0 | 2.54 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.07 Other | | 0.0623 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27934 ave 27934 max 27934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27934 Ave neighs/atom = 240.81 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 : 1387721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387721 -515.89203 -515.89203 -116.45681 -241.36178 322.20624 -430.2149 -515.89203 0 1387800 -515.8927 -515.8927 0.78911315 -6.2810315 12.600131 -3.9517599 -515.8927 0 1387900 -515.89271 -515.89271 -0.88359011 0.57370141 -3.9299645 0.70549276 -515.89271 0 1388000 -515.89271 -515.89271 -0.8115546 -0.59276111 -1.5113033 -0.33059936 -515.89271 0 1388100 -515.89271 -515.89271 -0.045651828 -0.039667013 -0.051689045 -0.045599427 -515.89271 0 1388200 -515.89271 -515.89271 -7.9871651e-06 -5.2775041e-05 0.0001142788 -8.546525e-05 -515.89271 0 1388300 -515.89271 -515.89271 -5.0923178e-08 -6.0634812e-07 1.4404055e-07 3.0953804e-07 -515.89271 0 1388383 -515.89271 -515.89271 1.4300977e-08 2.9619924e-08 2.043976e-09 1.1239032e-08 -515.89271 0 Loop time of 1.12419 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 = -515.892033534 -515.892712606 -515.892712606 Force two-norm initial, final = 0.480079 4.85747e-11 Force max component initial, final = 0.33974 2.3391e-11 Final line search alpha, max atom move = 1 2.3391e-11 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98839 | 0.98839 | 0.98839 | 0.0 | 87.92 Neigh | 0.025949 | 0.025949 | 0.025949 | 0.0 | 2.31 Comm | 0.02724 | 0.02724 | 0.02724 | 0.0 | 2.42 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.01 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.07 Other | | 0.08173 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27930 ave 27930 max 27930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27930 Ave neighs/atom = 240.776 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 : 1388383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388383 -515.93434 -515.93434 -66.97867 -379.18072 390.53937 -212.29466 -515.93434 0 1388400 -515.93453 -515.93453 -12.05244 -9.8359167 -3.47322 -22.848184 -515.93453 0 1388500 -515.93456 -515.93456 2.8331076 3.3530423 4.130805 1.0154754 -515.93456 0 1388600 -515.93456 -515.93456 -0.3756854 0.38005184 -1.6581952 0.15108712 -515.93456 0 1388700 -515.93456 -515.93456 -0.1376279 -0.73860279 -0.45937322 0.78509232 -515.93456 0 1388800 -515.93456 -515.93456 0.0559453 0.2042926 -0.051011989 0.014555289 -515.93456 0 1388900 -515.93456 -515.93456 0.00625492 0.0083625625 0.0065881175 0.0038140799 -515.93456 0 1389000 -515.93456 -515.93456 2.9878916e-06 1.756042e-05 -1.7370311e-05 8.773566e-06 -515.93456 0 1389100 -515.93456 -515.93456 -6.2299009e-09 -6.2355183e-08 4.6220703e-08 -2.5552232e-09 -515.93456 0 1389163 -515.93456 -515.93456 9.4966126e-09 9.3075516e-09 9.3564382e-09 9.825848e-09 -515.93456 0 Loop time of 1.32389 on 1 procs for 780 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.934342903 -515.93455813 -515.93455813 Force two-norm initial, final = 0.465102 1.70908e-11 Force max component initial, final = 0.308385 7.7591e-12 Final line search alpha, max atom move = 1 7.7591e-12 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1725 | 1.1725 | 1.1725 | 0.0 | 88.57 Neigh | 0.021361 | 0.021361 | 0.021361 | 0.0 | 1.61 Comm | 0.031609 | 0.031609 | 0.031609 | 0.0 | 2.39 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.02 Modify | 0.0009315 | 0.0009315 | 0.0009315 | 0.0 | 0.07 Other | | 0.09727 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27908 ave 27908 max 27908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27908 Ave neighs/atom = 240.586 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 : 1389163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389163 -515.9349 -515.9349 -23.95986 -491.40259 438.6301 -19.10709 -515.9349 0 1389200 -515.935 -515.935 3.5407244 7.9637411 -0.48141227 3.1398443 -515.935 0 1389300 -515.935 -515.935 0.46768067 -0.91785294 1.0447815 1.2761134 -515.935 0 1389400 -515.935 -515.935 0.055173945 0.094562837 0.092848376 -0.021889377 -515.935 0 1389500 -515.935 -515.935 0.081419775 0.041271729 0.075483819 0.12750378 -515.935 0 1389600 -515.935 -515.935 -0.00087856731 -0.00095514416 -0.0008607918 -0.00081976597 -515.935 0 1389700 -515.935 -515.935 2.1018266e-07 3.0590469e-08 1.9707913e-07 4.0287839e-07 -515.935 0 1389794 -515.935 -515.935 -6.3968409e-08 -1.334585e-07 -3.8484255e-08 -1.9962474e-08 -515.935 0 Loop time of 1.05057 on 1 procs for 631 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.934903669 -515.934997706 -515.934997706 Force two-norm initial, final = 0.520519 1.12107e-10 Force max component initial, final = 0.388014 1.05403e-10 Final line search alpha, max atom move = 1 1.05403e-10 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94456 | 0.94456 | 0.94456 | 0.0 | 89.91 Neigh | 0.0016937 | 0.0016937 | 0.0016937 | 0.0 | 0.16 Comm | 0.02464 | 0.02464 | 0.02464 | 0.0 | 2.35 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 0.07 Other | | 0.07883 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27892 ave 27892 max 27892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27892 Ave neighs/atom = 240.448 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 : 1389794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389794 -515.90026 -515.90026 14.854187 -561.41364 463.20175 142.77444 -515.90026 0 1389800 -515.90043 -515.90043 5.4695919 -0.19683367 12.786925 3.8186842 -515.90043 0 1389900 -515.90045 -515.90045 0.39782595 0.55240157 0.87288676 -0.23181047 -515.90045 0 1390000 -515.90045 -515.90045 -0.036784139 -0.11092675 0.046723725 -0.046149391 -515.90045 0 1390100 -515.90045 -515.90045 0.027356363 0.043919026 0.037686609 0.00046345511 -515.90045 0 1390200 -515.90045 -515.90045 -0.00018417985 -0.0001895716 -0.00017515288 -0.00018781506 -515.90045 0 1390265 -515.90045 -515.90045 -2.5547167e-07 -1.1915122e-06 -1.3629898e-06 1.788087e-06 -515.90045 0 Loop time of 0.775201 on 1 procs for 471 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 = -515.900260263 -515.900450982 -515.900450982 Force two-norm initial, final = 0.587402 2.02363e-09 Force max component initial, final = 0.44329 1.4118e-09 Final line search alpha, max atom move = 1 1.4118e-09 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69601 | 0.69601 | 0.69601 | 0.0 | 89.78 Neigh | 0.0022228 | 0.0022228 | 0.0022228 | 0.0 | 0.29 Comm | 0.018338 | 0.018338 | 0.018338 | 0.0 | 2.37 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.07 Other | | 0.05799 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27880 ave 27880 max 27880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27880 Ave neighs/atom = 240.345 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 : 1390265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390265 -515.95638 -515.95638 -60.431995 -17.362779 91.899072 -255.83228 -515.95638 0 1390300 -515.95661 -515.95661 3.6524723 1.8474216 3.7321801 5.3778153 -515.95661 0 1390400 -515.95663 -515.95663 0.8140517 -1.5551507 3.8279671 0.16933874 -515.95663 0 1390500 -515.95663 -515.95663 -0.53112601 -0.50843734 -1.6624725 0.57753179 -515.95663 0 1390600 -515.95663 -515.95663 -0.22337713 -0.23354487 -0.11103606 -0.32555047 -515.95663 0 1390700 -515.95663 -515.95663 0.048261012 0.079577426 -0.012348261 0.077553871 -515.95663 0 1390800 -515.95663 -515.95663 0.00015444405 0.00023851207 -0.00021746829 0.00044228838 -515.95663 0 1390900 -515.95663 -515.95663 0.00054888555 0.0003480624 0.00080138198 0.00049721227 -515.95663 0 1391000 -515.95663 -515.95663 2.0722944e-05 4.700544e-05 1.3293692e-05 1.8696993e-06 -515.95663 0 1391058 -515.95663 -515.95663 2.048935e-07 5.6040077e-07 -2.163198e-08 7.5911714e-08 -515.95663 0 Loop time of 1.3676 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 = -515.95638473 -515.956626405 -515.956626405 Force two-norm initial, final = 0.227471 4.47851e-10 Force max component initial, final = 0.202006 4.4248e-10 Final line search alpha, max atom move = 1 4.4248e-10 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2168 | 1.2168 | 1.2168 | 0.0 | 88.98 Neigh | 0.013443 | 0.013443 | 0.013443 | 0.0 | 0.98 Comm | 0.032341 | 0.032341 | 0.032341 | 0.0 | 2.36 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00092268 | 0.00092268 | 0.00092268 | 0.0 | 0.07 Other | | 0.1039 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27892 ave 27892 max 27892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27892 Ave neighs/atom = 240.448 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1391058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391058 -515.90449 -515.90449 47.728804 -589.1088 501.32649 230.96873 -515.90449 0 1391100 -515.9048 -515.9048 -0.59077317 -2.2656723 8.8616423 -8.3682896 -515.9048 0 1391200 -515.90481 -515.90481 -0.076221202 -0.10999072 0.097673551 -0.21634644 -515.90481 0 1391300 -515.90481 -515.90481 0.032129882 -0.037260793 0.051561795 0.082088645 -515.90481 0 1391400 -515.90481 -515.90481 -0.00052143593 -0.00046642207 -0.0010026931 -9.5192643e-05 -515.90481 0 1391500 -515.90481 -515.90481 -1.1340787e-08 8.0577715e-08 7.473397e-08 -1.8933404e-07 -515.90481 0 1391559 -515.90481 -515.90481 1.6032031e-09 1.6783e-09 2.0212293e-09 1.1100801e-09 -515.90481 0 Loop time of 0.852233 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 = -515.904492139 -515.904805853 -515.904805853 Force two-norm initial, final = 0.641047 3.39824e-12 Force max component initial, final = 0.465145 1.59558e-12 Final line search alpha, max atom move = 1 1.59558e-12 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75246 | 0.75246 | 0.75246 | 0.0 | 88.29 Neigh | 0.015474 | 0.015474 | 0.015474 | 0.0 | 1.82 Comm | 0.020625 | 0.020625 | 0.020625 | 0.0 | 2.42 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.07 Other | | 0.063 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27868 ave 27868 max 27868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27868 Ave neighs/atom = 240.241 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 : 1391559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391559 -515.83455 -515.83455 84.174523 -553.19969 475.3226 330.40066 -515.83455 0 1391600 -515.83502 -515.83502 6.1877624 -1.5338787 19.182274 0.91489181 -515.83502 0 1391700 -515.83504 -515.83504 -0.20372737 0.23572503 -2.1653825 1.3184754 -515.83504 0 1391800 -515.83504 -515.83504 -1.1141128 -0.45623178 -0.64961712 -2.2364895 -515.83504 0 1391900 -515.83504 -515.83504 -0.0065501655 0.015944839 0.050508204 -0.08610354 -515.83504 0 1391988 -515.83504 -515.83504 -0.00014485073 -0.0013207615 -0.0017026175 0.0025888268 -515.83504 0 Loop time of 0.740216 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 = -515.834550338 -515.835036321 -515.835036321 Force two-norm initial, final = 0.639094 2.72409e-06 Force max component initial, final = 0.436806 2.04401e-06 Final line search alpha, max atom move = 1 2.04401e-06 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64589 | 0.64589 | 0.64589 | 0.0 | 87.26 Neigh | 0.021487 | 0.021487 | 0.021487 | 0.0 | 2.90 Comm | 0.018052 | 0.018052 | 0.018052 | 0.0 | 2.44 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.07 Other | | 0.05418 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27876 ave 27876 max 27876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27876 Ave neighs/atom = 240.31 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 : 1391988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391988 -515.75658 -515.75658 122.38104 -464.06396 427.52649 403.68058 -515.75658 0 1392000 -515.75708 -515.75708 -10.036308 -28.245231 6.1038803 -7.9675741 -515.75708 0 1392100 -515.75719 -515.75719 -5.4422909 -6.437716 -4.7049075 -5.1842492 -515.75719 0 1392200 -515.75719 -515.75719 -2.0114963 -2.6461027 -1.7283242 -1.6600619 -515.75719 0 1392300 -515.75719 -515.75719 -1.2049391 -2.1234446 -1.6457203 0.15434768 -515.75719 0 1392400 -515.7572 -515.7572 -1.8514757 -1.9446705 -2.6064488 -1.0033077 -515.7572 0 1392492 -515.7572 -515.7572 -0.0022504717 -0.0033708157 0.0017874808 -0.0051680802 -515.7572 0 Loop time of 0.895101 on 1 procs for 504 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.756581474 -515.757197651 -515.757197651 Force two-norm initial, final = 0.601206 1.26895e-05 Force max component initial, final = 0.366444 4.0807e-06 Final line search alpha, max atom move = 1 4.0807e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7892 | 0.7892 | 0.7892 | 0.0 | 88.17 Neigh | 0.016558 | 0.016558 | 0.016558 | 0.0 | 1.85 Comm | 0.021611 | 0.021611 | 0.021611 | 0.0 | 2.41 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.07 Other | | 0.06698 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27901 ave 27901 max 27901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27901 Ave neighs/atom = 240.526 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1392492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392492 -515.67985 -515.67985 157.53535 -336.16166 361.65694 447.11078 -515.67985 0 1392500 -515.6803 -515.6803 47.425076 109.54861 -6.387457 39.114079 -515.6803 0 1392600 -515.68051 -515.68051 1.5547181 -0.22886571 2.7664625 2.1265575 -515.68051 0 1392700 -515.68051 -515.68051 -0.1671339 0.36997694 -1.0459689 0.1745902 -515.68051 0 1392800 -515.68051 -515.68051 0.0089946236 0.078218508 -0.012058483 -0.039176155 -515.68051 0 1392900 -515.68051 -515.68051 0.00013355356 0.00018063847 0.00011902194 0.00010100027 -515.68051 0 1392957 -515.68051 -515.68051 -3.644706e-06 -1.2809316e-06 -3.4389853e-06 -6.2142012e-06 -515.68051 0 Loop time of 0.798852 on 1 procs for 465 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.679845685 -515.680509857 -515.680509857 Force two-norm initial, final = 0.537539 7.16647e-09 Force max component initial, final = 0.353087 4.90717e-09 Final line search alpha, max atom move = 1 4.90717e-09 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69005 | 0.69005 | 0.69005 | 0.0 | 86.38 Neigh | 0.031497 | 0.031497 | 0.031497 | 0.0 | 3.94 Comm | 0.019749 | 0.019749 | 0.019749 | 0.0 | 2.47 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.07 Other | | 0.05689 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27921 ave 27921 max 27921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27921 Ave neighs/atom = 240.698 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 : 1392957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392957 -515.61207 -515.61207 177.78203 -200.18151 281.80912 451.71848 -515.61207 0 1393000 -515.61265 -515.61265 6.5525318 -15.486525 -18.210139 53.354259 -515.61265 0 1393100 -515.61268 -515.61268 0.43084911 1.1626286 -0.34284268 0.47276143 -515.61268 0 1393200 -515.61268 -515.61268 1.1118611 1.7576247 1.4432381 0.13472038 -515.61268 0 1393300 -515.61268 -515.61268 0.087695362 0.40508725 -0.065590802 -0.07641036 -515.61268 0 1393400 -515.61268 -515.61268 -0.019020855 0.19997064 -0.18349309 -0.073540122 -515.61268 0 1393500 -515.61268 -515.61268 -0.079939007 -0.097979661 -0.043823481 -0.098013879 -515.61268 0 1393514 -515.61268 -515.61268 0.0076550044 -0.010704075 -0.024366519 0.058035607 -515.61268 0 Loop time of 0.951736 on 1 procs for 557 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.61207485 -515.612679352 -515.612679352 Force two-norm initial, final = 0.460681 5.18674e-05 Force max component initial, final = 0.356764 4.58347e-05 Final line search alpha, max atom move = 1 4.58347e-05 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83706 | 0.83706 | 0.83706 | 0.0 | 87.95 Neigh | 0.021144 | 0.021144 | 0.021144 | 0.0 | 2.22 Comm | 0.022974 | 0.022974 | 0.022974 | 0.0 | 2.41 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.06 Other | | 0.0698 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27919 ave 27919 max 27919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27919 Ave neighs/atom = 240.681 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 : 1393514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393514 -515.55904 -515.55904 170.92525 -93.186506 191.69385 414.26839 -515.55904 0 1393600 -515.55948 -515.55948 7.3361969 6.3279157 13.230556 2.4501187 -515.55948 0 1393700 -515.55949 -515.55949 -0.78754292 -0.770918 -0.64232474 -0.94938604 -515.55949 0 1393800 -515.55949 -515.55949 0.00066171743 0.0012845732 0.0022431453 -0.0015425663 -515.55949 0 1393900 -515.55949 -515.55949 -6.8224278e-06 -0.00085035825 0.00088634656 -5.6455589e-05 -515.55949 0 1394000 -515.55949 -515.55949 6.4644449e-09 -3.3247821e-09 1.1751646e-08 1.0966471e-08 -515.55949 0 1394024 -515.55949 -515.55949 -3.6384256e-09 2.310069e-11 -1.0034395e-08 -9.0398247e-10 -515.55949 0 Loop time of 0.898805 on 1 procs for 510 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.559040612 -515.559486384 -515.559486384 Force two-norm initial, final = 0.377104 1.05746e-11 Force max component initial, final = 0.327227 7.9269e-12 Final line search alpha, max atom move = 1 7.9269e-12 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78776 | 0.78776 | 0.78776 | 0.0 | 87.64 Neigh | 0.022331 | 0.022331 | 0.022331 | 0.0 | 2.48 Comm | 0.02176 | 0.02176 | 0.02176 | 0.0 | 2.42 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.07 Other | | 0.06616 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27919 ave 27919 max 27919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27919 Ave neighs/atom = 240.681 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 : 1394024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394024 -515.52451 -515.52451 133.69397 -32.36031 94.749039 338.69317 -515.52451 0 1394100 -515.52474 -515.52474 12.475127 27.319 6.7740897 3.332292 -515.52474 0 1394200 -515.52475 -515.52475 2.9507834 4.3894417 3.7718408 0.69106772 -515.52475 0 1394300 -515.52475 -515.52475 3.2878517 3.8823968 4.8300402 1.1511182 -515.52475 0 1394400 -515.52476 -515.52476 -2.4467758 1.0656616 -7.1326981 -1.2732909 -515.52476 0 1394500 -515.52476 -515.52476 -0.31902164 -0.36715002 -0.39195453 -0.19796038 -515.52476 0 1394600 -515.52476 -515.52476 -0.026656997 -0.11302121 0.073892029 -0.040841808 -515.52476 0 1394608 -515.52476 -515.52476 0.010895968 -0.20267849 0.12093653 0.11442987 -515.52476 0 Loop time of 0.992859 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 = -515.524512861 -515.5247568 -515.5247568 Force two-norm initial, final = 0.284187 0.000220179 Force max component initial, final = 0.267564 0.000160132 Final line search alpha, max atom move = 1 0.000160132 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87521 | 0.87521 | 0.87521 | 0.0 | 88.15 Neigh | 0.021657 | 0.021657 | 0.021657 | 0.0 | 2.18 Comm | 0.02386 | 0.02386 | 0.02386 | 0.0 | 2.40 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.06 Other | | 0.07136 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27899 ave 27899 max 27899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27899 Ave neighs/atom = 240.509 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 : 1394608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394608 -515.51036 -515.51036 74.22526 -6.6658544 -4.5527791 233.89441 -515.51036 0 1394700 -515.51044 -515.51044 -2.6665087 -3.9403739 0.98777383 -5.0469259 -515.51044 0 1394800 -515.51044 -515.51044 1.6865841 1.6209923 2.8512376 0.58752234 -515.51044 0 1394900 -515.51044 -515.51044 -0.25725658 0.060540546 -0.36151108 -0.47079921 -515.51044 0 1395000 -515.51044 -515.51044 0.01763635 0.014913859 0.025652914 0.012342277 -515.51044 0 1395100 -515.51044 -515.51044 -1.47821e-05 0.00078376486 0.00077944561 -0.0016075568 -515.51044 0 1395142 -515.51044 -515.51044 -2.8911223e-05 -2.196304e-05 -2.8814361e-05 -3.5956269e-05 -515.51044 0 Loop time of 0.92166 on 1 procs for 534 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.510359894 -515.510444547 -515.510444547 Force two-norm initial, final = 0.186516 4.22666e-08 Force max component initial, final = 0.184792 2.84069e-08 Final line search alpha, max atom move = 1 2.84069e-08 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80859 | 0.80859 | 0.80859 | 0.0 | 87.73 Neigh | 0.023139 | 0.023139 | 0.023139 | 0.0 | 2.51 Comm | 0.022134 | 0.022134 | 0.022134 | 0.0 | 2.40 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.07 Other | | 0.06702 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27909 ave 27909 max 27909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27909 Ave neighs/atom = 240.595 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 : 1395142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395142 -515.51667 -515.51667 7.651505 11.832854 -101.95582 113.07749 -515.51667 0 1395200 -515.51671 -515.51671 -0.47437451 0.25150678 0.43715484 -2.1117852 -515.51671 0 1395300 -515.51671 -515.51671 -0.081678088 -0.14489921 -0.24682839 0.14669334 -515.51671 0 1395400 -515.51671 -515.51671 0.0042388695 -0.049512815 0.04245585 0.019773574 -515.51671 0 1395415 -515.51671 -515.51671 0.00080694925 -0.00010844436 -0.0015482129 0.004077505 -515.51671 0 Loop time of 0.449257 on 1 procs for 273 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.516671603 -515.516706062 -515.516706062 Force two-norm initial, final = 0.12408 5.82723e-06 Force max component initial, final = 0.0893436 3.22155e-06 Final line search alpha, max atom move = 1 3.22155e-06 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40143 | 0.40143 | 0.40143 | 0.0 | 89.35 Neigh | 0.0048172 | 0.0048172 | 0.0048172 | 0.0 | 1.07 Comm | 0.010524 | 0.010524 | 0.010524 | 0.0 | 2.34 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00029945 | 0.00029945 | 0.00029945 | 0.0 | 0.07 Other | | 0.03211 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27931 ave 27931 max 27931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27931 Ave neighs/atom = 240.784 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 : 1395415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395415 -515.54197 -515.54197 -49.180253 53.363423 -193.35947 -7.5447075 -515.54197 0 1395500 -515.54207 -515.54207 2.4657947 0.096602514 4.6724035 2.628378 -515.54207 0 1395600 -515.54207 -515.54207 0.96205485 0.52800715 2.3164544 0.041703016 -515.54207 0 1395700 -515.54207 -515.54207 0.71055073 1.1720852 0.96551494 -0.005947969 -515.54207 0 1395800 -515.54207 -515.54207 -0.0097460678 0.013989505 0.046776618 -0.090004326 -515.54207 0 1395900 -515.54207 -515.54207 -0.00028486966 -0.00045717465 -0.00025467088 -0.00014276345 -515.54207 0 1396000 -515.54207 -515.54207 -2.7028178e-06 -2.0703811e-06 -8.1224416e-06 2.0843692e-06 -515.54207 0 1396100 -515.54207 -515.54207 2.5385542e-07 6.4026983e-08 6.0180414e-07 9.5735126e-08 -515.54207 0 1396176 -515.54207 -515.54207 -2.8756547e-08 -6.5052608e-09 1.4331264e-08 -9.4095645e-08 -515.54207 0 Loop time of 1.31225 on 1 procs for 761 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.541966894 -515.542070134 -515.542070134 Force two-norm initial, final = 0.168627 7.70366e-11 Force max component initial, final = 0.152776 7.43435e-11 Final line search alpha, max atom move = 1 7.43435e-11 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1779 | 1.1779 | 1.1779 | 0.0 | 89.76 Neigh | 0.005547 | 0.005547 | 0.005547 | 0.0 | 0.42 Comm | 0.030345 | 0.030345 | 0.030345 | 0.0 | 2.31 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.07 Other | | 0.09745 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5519 ave 5519 max 5519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27955 ave 27955 max 27955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27955 Ave neighs/atom = 240.991 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 : 1396176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396176 -515.58337 -515.58337 -85.000627 135.64137 -276.60114 -114.04211 -515.58337 0 1396200 -515.5836 -515.5836 5.7570656 -3.03647 -1.0029267 21.310593 -515.5836 0 1396300 -515.58361 -515.58361 -1.4182308 -1.9050944 -0.60508532 -1.7445126 -515.58361 0 1396400 -515.58361 -515.58361 -1.0544399 -0.54069332 -1.8316512 -0.7909753 -515.58361 0 1396500 -515.58361 -515.58361 -0.0074895632 -0.0049629519 -0.0014657802 -0.016039957 -515.58361 0 1396600 -515.58361 -515.58361 0.00048061541 0.00074699583 0.00072030366 -2.5453253e-05 -515.58361 0 1396700 -515.58361 -515.58361 -9.0697855e-08 -5.2480929e-08 -1.644486e-07 -5.5164039e-08 -515.58361 0 1396741 -515.58361 -515.58361 -7.422475e-09 8.4236815e-09 -5.0799679e-09 -2.5611139e-08 -515.58361 0 Loop time of 0.969768 on 1 procs for 565 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.583366774 -515.58360777 -515.58360777 Force two-norm initial, final = 0.271793 2.22415e-11 Force max component initial, final = 0.218538 2.02344e-11 Final line search alpha, max atom move = 1 2.02344e-11 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86709 | 0.86709 | 0.86709 | 0.0 | 89.41 Neigh | 0.0085943 | 0.0085943 | 0.0085943 | 0.0 | 0.89 Comm | 0.022542 | 0.022542 | 0.022542 | 0.0 | 2.32 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.07 Other | | 0.07072 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28008 ave 28008 max 28008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28008 Ave neighs/atom = 241.448 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 : 1396741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396741 -515.63647 -515.63647 -98.972824 248.20434 -350.42334 -194.69947 -515.63647 0 1396800 -515.63684 -515.63684 -3.9605325 -10.756005 3.0661245 -4.1917172 -515.63684 0 1396900 -515.63685 -515.63685 1.1617524 1.2344606 -0.39719138 2.647988 -515.63685 0 1397000 -515.63685 -515.63685 0.063422147 -0.041417909 0.38680102 -0.15511667 -515.63685 0 1397100 -515.63685 -515.63685 0.022135572 0.15381729 0.32952577 -0.41693635 -515.63685 0 1397200 -515.63685 -515.63685 -0.00012582382 -0.00021501595 -0.00017591137 1.3455873e-05 -515.63685 0 1397217 -515.63685 -515.63685 2.7771439e-06 3.332589e-05 2.9608822e-06 -2.795534e-05 -515.63685 0 Loop time of 0.798646 on 1 procs for 476 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.636470511 -515.636846256 -515.636846256 Force two-norm initial, final = 0.384283 9.31072e-08 Force max component initial, final = 0.276845 2.63231e-08 Final line search alpha, max atom move = 1 2.63231e-08 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71287 | 0.71287 | 0.71287 | 0.0 | 89.26 Neigh | 0.0095036 | 0.0095036 | 0.0095036 | 0.0 | 1.19 Comm | 0.018559 | 0.018559 | 0.018559 | 0.0 | 2.32 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.02 Modify | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.07 Other | | 0.05705 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28018 ave 28018 max 28018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28018 Ave neighs/atom = 241.534 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1397217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397217 -515.69511 -515.69511 -96.371434 363.36578 -412.36877 -240.11131 -515.69511 0 1397300 -515.69554 -515.69554 -3.6181342 -18.85894 14.802009 -6.7974719 -515.69554 0 1397400 -515.69555 -515.69555 -0.60048988 -0.41392268 -0.52504853 -0.86249842 -515.69555 0 1397500 -515.69555 -515.69555 -1.5891242 -0.37749449 -2.3342885 -2.0555897 -515.69555 0 1397600 -515.69555 -515.69555 1.1721928 1.5503997 1.0307574 0.93542132 -515.69555 0 1397700 -515.69555 -515.69555 -0.0027372313 -0.00038832751 0.015454763 -0.023278129 -515.69555 0 1397800 -515.69555 -515.69555 -0.00050570475 0.0015608346 -0.0010781525 -0.0019997964 -515.69555 0 1397837 -515.69555 -515.69555 -0.0017531975 -0.0021187545 -0.0013976156 -0.0017432226 -515.69555 0 Loop time of 1.08189 on 1 procs for 620 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.69510629 -515.695551556 -515.695551556 Force two-norm initial, final = 0.483643 2.43764e-06 Force max component initial, final = 0.325757 1.6733e-06 Final line search alpha, max atom move = 1 1.6733e-06 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9353 | 0.9353 | 0.9353 | 0.0 | 86.45 Neigh | 0.043588 | 0.043588 | 0.043588 | 0.0 | 4.03 Comm | 0.026361 | 0.026361 | 0.026361 | 0.0 | 2.44 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.07 Other | | 0.07575 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28014 ave 28014 max 28014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28014 Ave neighs/atom = 241.5 Neighbor list builds = 63 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1397837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397837 -515.75137 -515.75137 -80.110005 460.93752 -458.76085 -242.50669 -515.75137 0 1397900 -515.75177 -515.75177 -4.2478142 -10.417227 3.2443296 -5.5705451 -515.75177 0 1398000 -515.75178 -515.75178 -0.71881886 -0.60367935 0.62477579 -2.177553 -515.75178 0 1398100 -515.75178 -515.75178 -0.22397877 -0.44289262 0.092891618 -0.3219353 -515.75178 0 1398200 -515.75178 -515.75178 0.02244774 0.25835681 -0.12367709 -0.067336498 -515.75178 0 1398300 -515.75178 -515.75178 -5.2709135e-05 4.9720189e-05 -0.00018561862 -2.2228969e-05 -515.75178 0 1398314 -515.75178 -515.75178 -2.6885538e-05 -0.0012313108 0.0014344634 -0.00028380923 -515.75178 0 Loop time of 0.857118 on 1 procs for 477 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.751367512 -515.751782323 -515.751782323 Force two-norm initial, final = 0.555181 1.51404e-06 Force max component initial, final = 0.364094 1.13323e-06 Final line search alpha, max atom move = 1 1.13323e-06 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74519 | 0.74519 | 0.74519 | 0.0 | 86.94 Neigh | 0.02946 | 0.02946 | 0.02946 | 0.0 | 3.44 Comm | 0.02069 | 0.02069 | 0.02069 | 0.0 | 2.41 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.06 Other | | 0.06108 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28014 ave 28014 max 28014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28014 Ave neighs/atom = 241.5 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 : 1398314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398314 -515.79615 -515.79615 -52.317425 526.57477 -485.65868 -197.86837 -515.79615 0 1398400 -515.79644 -515.79644 -1.8466782 -6.1427191 1.7109233 -1.1082386 -515.79644 0 1398500 -515.79645 -515.79645 1.1667564 0.63294484 0.80201531 2.065309 -515.79645 0 1398600 -515.79645 -515.79645 0.00026758028 0.0039434965 -0.00070881324 -0.0024319424 -515.79645 0 1398608 -515.79645 -515.79645 0.00012043232 0.002771386 -0.0038839372 0.0014738482 -515.79645 0 Loop time of 0.527512 on 1 procs for 294 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.7961479 -515.796445155 -515.796445155 Force two-norm initial, final = 0.590625 8.47267e-06 Force max component initial, final = 0.415911 3.06825e-06 Final line search alpha, max atom move = 1 3.06825e-06 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44956 | 0.44956 | 0.44956 | 0.0 | 85.22 Neigh | 0.027966 | 0.027966 | 0.027966 | 0.0 | 5.30 Comm | 0.013173 | 0.013173 | 0.013173 | 0.0 | 2.50 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.06 Other | | 0.03642 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28030 ave 28030 max 28030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28030 Ave neighs/atom = 241.638 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 : 1398608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398608 -515.82001 -515.82001 -16.514907 547.99903 -489.92824 -107.61551 -515.82001 0 1398700 -515.82017 -515.82017 -7.3177321 0.20492244 -7.998839 -14.15928 -515.82017 0 1398800 -515.82017 -515.82017 1.0298943 1.5055793 0.1708239 1.4132798 -515.82017 0 1398900 -515.82017 -515.82017 -0.19617946 -0.025969527 -0.72433426 0.16176541 -515.82017 0 1399000 -515.82017 -515.82017 0.0035133732 0.011380474 0.0060928263 -0.0069331806 -515.82017 0 1399082 -515.82017 -515.82017 0.001278251 0.0012434112 0.00033067295 0.0022606689 -515.82017 0 Loop time of 0.853707 on 1 procs for 474 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.820008803 -515.820168305 -515.820168305 Force two-norm initial, final = 0.58765 2.06208e-06 Force max component initial, final = 0.432811 1.78553e-06 Final line search alpha, max atom move = 1 1.78553e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75421 | 0.75421 | 0.75421 | 0.0 | 88.34 Neigh | 0.016334 | 0.016334 | 0.016334 | 0.0 | 1.91 Comm | 0.020032 | 0.020032 | 0.020032 | 0.0 | 2.35 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.06 Other | | 0.06248 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28036 ave 28036 max 28036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28036 Ave neighs/atom = 241.69 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 : 1399082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399082 -515.81426 -515.81426 23.53762 518.45927 -469.91578 22.069372 -515.81426 0 1399100 -515.81436 -515.81436 -5.9014266 -5.3627564 -3.4561486 -8.8853748 -515.81436 0 1399200 -515.81436 -515.81436 -1.4718723 -0.081081701 -1.5714067 -2.7631285 -515.81436 0 1399300 -515.81437 -515.81437 1.0210322 2.05634 0.50175797 0.50499879 -515.81437 0 1399400 -515.81437 -515.81437 -0.74198009 -0.42638422 -0.46441605 -1.33514 -515.81437 0 1399479 -515.81437 -515.81437 -0.0032318309 -0.0051756506 -0.0017730061 -0.0027468361 -515.81437 0 Loop time of 0.668385 on 1 procs for 397 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.814256598 -515.814365224 -515.814365224 Force two-norm initial, final = 0.553247 7.6033e-06 Force max component initial, final = 0.409471 4.08669e-06 Final line search alpha, max atom move = 1 4.08669e-06 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60097 | 0.60097 | 0.60097 | 0.0 | 89.91 Neigh | 0.0034108 | 0.0034108 | 0.0034108 | 0.0 | 0.51 Comm | 0.01529 | 0.01529 | 0.01529 | 0.0 | 2.29 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.01 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.07 Other | | 0.04813 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28009 ave 28009 max 28009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28009 Ave neighs/atom = 241.457 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 : 1399479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399479 -515.77207 -515.77207 64.875314 439.13628 -426.04747 181.53713 -515.77207 0 1399500 -515.77232 -515.77232 -8.873999 -4.4359531 -1.439757 -20.746287 -515.77232 0 1399600 -515.77234 -515.77234 6.1011757 3.0930563 4.8904902 10.31998 -515.77234 0 1399700 -515.77234 -515.77234 2.9797515 2.3174906 2.5084108 4.1133531 -515.77234 0 1399800 -515.77234 -515.77234 2.325222 3.1021559 1.5229954 2.3505146 -515.77234 0 1399900 -515.77234 -515.77234 0.33237926 -0.61100907 0.21732758 1.3908193 -515.77234 0 1400000 -515.77234 -515.77234 0.52314275 0.61361462 0.69475 0.26106363 -515.77234 0 1400100 -515.77234 -515.77234 0.0133508 0.0059441205 0.005198183 0.028910096 -515.77234 0 1400200 -515.77234 -515.77234 9.7358131e-05 -0.0017896106 0.00025021828 0.0018314667 -515.77234 0 1400300 -515.77234 -515.77234 0.00011197893 0.00012398041 0.00011729662 9.4659747e-05 -515.77234 0 1400311 -515.77234 -515.77234 1.5109708e-05 4.0427014e-05 3.8036779e-05 -3.3134669e-05 -515.77234 0 Loop time of 1.42979 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 = -515.772073992 -515.772340091 -515.772340091 Force two-norm initial, final = 0.508694 5.21777e-08 Force max component initial, final = 0.346828 3.19247e-08 Final line search alpha, max atom move = 1 3.19247e-08 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2803 | 1.2803 | 1.2803 | 0.0 | 89.55 Neigh | 0.011547 | 0.011547 | 0.011547 | 0.0 | 0.81 Comm | 0.032832 | 0.032832 | 0.032832 | 0.0 | 2.30 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00093341 | 0.00093341 | 0.00093341 | 0.0 | 0.07 Other | | 0.104 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28017 ave 28017 max 28017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28017 Ave neighs/atom = 241.526 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 : 1400311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400311 -515.68953 -515.68953 106.05585 319.78577 -360.99864 359.38044 -515.68953 0 1400400 -515.69026 -515.69026 -9.5969947 -18.562336 -10.592824 0.36417629 -515.69026 0 1400500 -515.69026 -515.69026 0.97939523 0.46568586 2.2669554 0.20554447 -515.69026 0 1400600 -515.69027 -515.69027 -0.71757497 -1.5148066 -0.27701496 -0.36090336 -515.69027 0 1400700 -515.69027 -515.69027 -0.068534224 -0.053028547 -0.14939498 -0.0031791466 -515.69027 0 1400800 -515.69027 -515.69027 -0.0041983501 -0.0023870937 -0.0044979771 -0.0057099795 -515.69027 0 1400895 -515.69027 -515.69027 3.3873626e-05 -7.669376e-05 7.9977108e-05 9.8337528e-05 -515.69027 0 Loop time of 1.00561 on 1 procs for 584 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.689527685 -515.690265406 -515.690265406 Force two-norm initial, final = 0.49143 1.30025e-07 Force max component initial, final = 0.285131 7.76668e-08 Final line search alpha, max atom move = 1 7.76668e-08 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88384 | 0.88384 | 0.88384 | 0.0 | 87.89 Neigh | 0.025213 | 0.025213 | 0.025213 | 0.0 | 2.51 Comm | 0.023787 | 0.023787 | 0.023787 | 0.0 | 2.37 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00069666 | 0.00069666 | 0.00069666 | 0.0 | 0.07 Other | | 0.07193 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28010 ave 28010 max 28010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28010 Ave neighs/atom = 241.466 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 : 1400895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400895 -515.56629 -515.56629 147.46198 177.60677 -279.56531 544.34447 -515.56629 0 1400900 -515.56738 -515.56738 -75.666718 -38.688573 -101.71579 -86.595793 -515.56738 0 1401000 -515.56787 -515.56787 -1.6769575 -9.0607027 -4.1801036 8.2099336 -515.56787 0 1401100 -515.56788 -515.56788 -0.18224916 1.8379899 3.3306846 -5.715422 -515.56788 0 1401200 -515.56788 -515.56788 1.6017824 1.592983 1.0143951 2.197969 -515.56788 0 1401300 -515.56788 -515.56788 -0.34592703 -0.16069782 -1.3588052 0.48172193 -515.56788 0 1401400 -515.56788 -515.56788 0.0088783953 0.0040726221 0.0060101184 0.016552445 -515.56788 0 1401500 -515.56788 -515.56788 0.0010702256 0.0019848276 0.00032824442 0.00089760487 -515.56788 0 1401598 -515.56788 -515.56788 -9.4008986e-05 -0.0017088762 0.00028909015 0.0011377591 -515.56788 0 Loop time of 1.25213 on 1 procs for 703 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.566289577 -515.56787707 -515.56787707 Force two-norm initial, final = 0.53634 1.68147e-06 Force max component initial, final = 0.429987 1.35005e-06 Final line search alpha, max atom move = 1 1.35005e-06 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0988 | 1.0988 | 1.0988 | 0.0 | 87.75 Neigh | 0.031558 | 0.031558 | 0.031558 | 0.0 | 2.52 Comm | 0.029647 | 0.029647 | 0.029647 | 0.0 | 2.37 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00081444 | 0.00081444 | 0.00081444 | 0.0 | 0.07 Other | | 0.09115 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28008 ave 28008 max 28008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28008 Ave neighs/atom = 241.448 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1401598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401598 -515.40596 -515.40596 191.38347 34.89609 -188.21544 727.46977 -515.40596 0 1401600 -515.4061 -515.4061 111.68053 189.17111 259.45483 -113.58433 -515.4061 0 1401700 -515.40877 -515.40877 3.7912125 5.9504915 6.6839605 -1.2608143 -515.40877 0 1401800 -515.40878 -515.40878 2.6178295 2.0066335 3.8453178 2.0015373 -515.40878 0 1401900 -515.40878 -515.40878 1.5012865 0.9614616 1.6308411 1.9115568 -515.40878 0 1402000 -515.40878 -515.40878 -0.83585869 -0.97475331 -0.90449004 -0.62833272 -515.40878 0 1402100 -515.40878 -515.40878 -0.076549438 -0.087731404 -0.096575439 -0.045341472 -515.40878 0 1402200 -515.40878 -515.40878 -0.099141639 -0.17990874 0.0051805585 -0.12269674 -515.40878 0 1402286 -515.40878 -515.40878 -0.025257672 -0.026285972 -0.049329598 -0.00015744523 -515.40878 0 Loop time of 1.22547 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 = -515.40596 -515.408784571 -515.408784571 Force two-norm initial, final = 0.642058 7.36541e-05 Force max component initial, final = 0.574726 3.89815e-05 Final line search alpha, max atom move = 1 3.89815e-05 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0598 | 1.0598 | 1.0598 | 0.0 | 86.48 Neigh | 0.048498 | 0.048498 | 0.048498 | 0.0 | 3.96 Comm | 0.029671 | 0.029671 | 0.029671 | 0.0 | 2.42 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.07 Other | | 0.08653 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28000 ave 28000 max 28000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28000 Ave neighs/atom = 241.379 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 : 1402286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402286 -515.21598 -515.21598 241.04634 -84.812282 -95.930834 903.88214 -515.21598 0 1402300 -515.21962 -515.21962 -68.026833 -4.5438174 -92.977913 -106.55877 -515.21962 0 1402400 -515.22038 -515.22038 -1.8776197 1.3943189 -1.5050118 -5.5221663 -515.22038 0 1402500 -515.22039 -515.22039 1.0422856 2.4294174 -0.92228323 1.6197227 -515.22039 0 1402600 -515.22039 -515.22039 -0.88836472 -0.53754188 0.81445849 -2.9420108 -515.22039 0 1402700 -515.22039 -515.22039 -1.2519104 -0.50863382 -2.037794 -1.2093034 -515.22039 0 1402800 -515.22039 -515.22039 -0.0012706626 0.002144451 -0.0025002103 -0.0034562284 -515.22039 0 1402900 -515.22039 -515.22039 -0.00010815138 -4.6390029e-05 -7.6729881e-05 -0.00020133422 -515.22039 0 1402950 -515.22039 -515.22039 -1.7236166e-05 -7.5595513e-06 -1.5015961e-05 -2.9132985e-05 -515.22039 0 Loop time of 1.15758 on 1 procs for 664 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.215979707 -515.220389725 -515.220389725 Force two-norm initial, final = 0.779503 3.89654e-08 Force max component initial, final = 0.71425 2.30185e-08 Final line search alpha, max atom move = 1 2.30185e-08 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0164 | 1.0164 | 1.0164 | 0.0 | 87.81 Neigh | 0.029804 | 0.029804 | 0.029804 | 0.0 | 2.57 Comm | 0.027351 | 0.027351 | 0.027351 | 0.0 | 2.36 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.02 Modify | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 0.07 Other | | 0.08297 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27968 ave 27968 max 27968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27968 Ave neighs/atom = 241.103 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 : 1402950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402950 -515.00719 -515.00719 299.20173 -159.94515 -11.57262 1069.123 -515.00719 0 1403000 -515.01323 -515.01323 -36.119042 -169.63256 30.943572 30.331859 -515.01323 0 1403100 -515.01343 -515.01343 11.009671 5.268945 11.276772 16.483297 -515.01343 0 1403200 -515.01343 -515.01343 -1.675991 -5.2226086 -1.89833 2.0929656 -515.01343 0 1403300 -515.01343 -515.01343 -0.17693556 0.25371451 -0.7240067 -0.060514495 -515.01343 0 1403400 -515.01343 -515.01343 -0.09692048 0.27670621 -0.016341881 -0.55112577 -515.01343 0 1403458 -515.01343 -515.01343 -0.084671962 -0.05656303 -0.10991617 -0.087536685 -515.01343 0 Loop time of 0.919324 on 1 procs for 508 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.007186357 -515.01343392 -515.01343392 Force two-norm initial, final = 0.91913 0.000137445 Force max component initial, final = 0.845072 8.69075e-05 Final line search alpha, max atom move = 1 8.69075e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77897 | 0.77897 | 0.77897 | 0.0 | 84.73 Neigh | 0.052576 | 0.052576 | 0.052576 | 0.0 | 5.72 Comm | 0.023021 | 0.023021 | 0.023021 | 0.0 | 2.50 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.06 Other | | 0.06405 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27960 ave 27960 max 27960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27960 Ave neighs/atom = 241.034 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 : 1403458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403458 -514.79283 -514.79283 364.23258 -176.70828 58.622062 1210.784 -514.79283 0 1403500 -514.80053 -514.80053 39.371342 75.346076 28.974603 13.793346 -514.80053 0 1403600 -514.80097 -514.80097 -4.0453003 -5.8562177 -0.40470392 -5.8749794 -514.80097 0 1403700 -514.80097 -514.80097 -3.6167789 -2.8111286 -3.5833923 -4.4558159 -514.80097 0 1403800 -514.80097 -514.80097 -3.063498 -2.3527944 -2.8502508 -3.9874488 -514.80097 0 1403900 -514.80098 -514.80098 0.12747647 0.045793021 0.51875747 -0.18212107 -514.80098 0 1404000 -514.80098 -514.80098 0.033724349 0.091040668 0.040035998 -0.02990362 -514.80098 0 1404100 -514.80098 -514.80098 0.0012218008 -0.0005527138 0.0021884932 0.002029623 -514.80098 0 1404200 -514.80098 -514.80098 4.5013696e-05 0.00034451481 -0.00024117739 3.1703666e-05 -514.80098 0 1404206 -514.80098 -514.80098 4.272626e-06 -1.1670337e-05 1.9844051e-05 4.6441645e-06 -514.80098 0 Loop time of 1.33961 on 1 procs for 748 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.792829883 -514.800975483 -514.800975483 Force two-norm initial, final = 1.03648 2.58941e-08 Force max component initial, final = 0.957429 1.56978e-08 Final line search alpha, max atom move = 1 1.56978e-08 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1559 | 1.1559 | 1.1559 | 0.0 | 86.28 Neigh | 0.055026 | 0.055026 | 0.055026 | 0.0 | 4.11 Comm | 0.032571 | 0.032571 | 0.032571 | 0.0 | 2.43 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.0008657 | 0.0008657 | 0.0008657 | 0.0 | 0.06 Other | | 0.09508 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27928 ave 27928 max 27928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27928 Ave neighs/atom = 240.759 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 : 1404206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404206 -514.58695 -514.58695 426.25636 -136.61913 110.54472 1304.8435 -514.58695 0 1404300 -514.59665 -514.59665 10.338007 24.631389 -10.189752 16.572382 -514.59665 0 1404400 -514.59667 -514.59667 -3.2969413 -4.6942871 -0.79189657 -4.4046402 -514.59667 0 1404500 -514.59667 -514.59667 0.14701824 1.1195399 -1.659999 0.98151385 -514.59667 0 1404600 -514.59667 -514.59667 1.0662086 1.258406 -1.1271164 3.067336 -514.59667 0 1404700 -514.59667 -514.59667 0.062321498 0.10033018 -0.043833078 0.1304674 -514.59667 0 1404712 -514.59667 -514.59667 0.020429445 -0.003313815 0.060015753 0.004586397 -514.59667 0 Loop time of 0.891417 on 1 procs for 506 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.586950769 -514.596674482 -514.596674482 Force two-norm initial, final = 1.10952 8.74226e-05 Force max component initial, final = 1.03235 4.75067e-05 Final line search alpha, max atom move = 1 4.75067e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75447 | 0.75447 | 0.75447 | 0.0 | 84.64 Neigh | 0.05264 | 0.05264 | 0.05264 | 0.0 | 5.91 Comm | 0.022246 | 0.022246 | 0.022246 | 0.0 | 2.50 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00059247 | 0.00059247 | 0.00059247 | 0.0 | 0.07 Other | | 0.06133 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27924 ave 27924 max 27924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27924 Ave neighs/atom = 240.724 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 : 1404712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404712 -514.40213 -514.40213 472.98422 -52.917894 142.85395 1329.0166 -514.40213 0 1404800 -514.41262 -514.41262 -11.178712 -16.790635 -9.1168956 -7.6286061 -514.41262 0 1404900 -514.41269 -514.41269 -0.53901629 -1.870491 0.87362078 -0.62017868 -514.41269 0 1405000 -514.41269 -514.41269 -0.59133296 -0.024456587 -1.343252 -0.40629024 -514.41269 0 1405100 -514.41269 -514.41269 0.15525139 0.1859095 0.10837525 0.17146942 -514.41269 0 1405200 -514.41269 -514.41269 0.0018588364 -0.002724891 0.0026406763 0.0056607239 -514.41269 0 1405300 -514.41269 -514.41269 0.00055264271 0.00068045767 0.00018606665 0.00079140383 -514.41269 0 1405373 -514.41269 -514.41269 -1.8269948e-05 -9.84471e-05 7.4566414e-06 3.6180614e-05 -514.41269 0 Loop time of 1.19958 on 1 procs for 661 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.402127269 -514.412691122 -514.412691122 Force two-norm initial, final = 1.12381 8.38633e-08 Force max component initial, final = 1.05218 7.80102e-08 Final line search alpha, max atom move = 1 7.80102e-08 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0225 | 1.0225 | 1.0225 | 0.0 | 85.23 Neigh | 0.060563 | 0.060563 | 0.060563 | 0.0 | 5.05 Comm | 0.029799 | 0.029799 | 0.029799 | 0.0 | 2.48 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.01 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.06 Other | | 0.08584 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27872 ave 27872 max 27872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27872 Ave neighs/atom = 240.276 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1405373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405373 -514.24762 -514.24762 498.67899 58.199834 158.43255 1279.4046 -514.24762 0 1405400 -514.25614 -514.25614 -329.5117 -103.70296 -452.96414 -431.86801 -514.25614 0 1405500 -514.25799 -514.25799 17.136559 29.445832 15.282126 6.6817179 -514.25799 0 1405600 -514.258 -514.258 -0.26402979 -0.12746671 0.60503813 -1.2696608 -514.258 0 1405700 -514.258 -514.258 0.040245049 -0.59603275 1.0259421 -0.30917419 -514.258 0 1405800 -514.258 -514.258 0.056801404 -0.0016960911 0.048645338 0.12345497 -514.258 0 1405900 -514.258 -514.258 -1.1308359e-05 -0.00026973977 0.00079616892 -0.00056035423 -514.258 0 1406000 -514.258 -514.258 -1.1375275e-06 1.4509563e-05 -8.5627219e-06 -9.3594238e-06 -514.258 0 1406100 -514.258 -514.258 -2.381966e-08 -6.9206993e-08 -3.9333968e-08 3.7081982e-08 -514.258 0 1406156 -514.258 -514.258 -6.9856595e-09 -7.6087584e-09 -3.2780611e-09 -1.0070159e-08 -514.258 0 Loop time of 1.3684 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 = -514.247617874 -514.257999012 -514.257999012 Force two-norm initial, final = 1.0809 1.28125e-11 Force max component initial, final = 1.01371 7.97983e-12 Final line search alpha, max atom move = 1 7.97983e-12 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1798 | 1.1798 | 1.1798 | 0.0 | 86.22 Neigh | 0.056006 | 0.056006 | 0.056006 | 0.0 | 4.09 Comm | 0.033712 | 0.033712 | 0.033712 | 0.0 | 2.46 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 0.07 Other | | 0.09777 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27797 ave 27797 max 27797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27797 Ave neighs/atom = 239.629 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 : 1406156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406156 -514.12818 -514.12818 491.3032 163.7679 155.1224 1155.0193 -514.12818 0 1406200 -514.13657 -514.13657 -87.982048 -189.89507 -63.624594 -10.426478 -514.13657 0 1406300 -514.13718 -514.13718 4.7648346 7.8400655 3.066222 3.3882163 -514.13718 0 1406400 -514.1372 -514.1372 9.1896513 9.3284841 11.473978 6.7664918 -514.1372 0 1406500 -514.13721 -514.13721 -1.7808919 -3.283013 -2.1491158 0.089453217 -514.13721 0 1406600 -514.13721 -514.13721 -0.07620922 -0.29398572 0.094836092 -0.029478027 -514.13721 0 1406700 -514.13721 -514.13721 -0.00050142904 -0.0018385774 0.0014843671 -0.0011500768 -514.13721 0 1406800 -514.13721 -514.13721 -0.00015419008 0.00046783129 -5.3234547e-06 -0.00092507808 -514.13721 0 1406900 -514.13721 -514.13721 8.5207293e-08 1.5304388e-08 5.7590376e-08 1.8272711e-07 -514.13721 0 1406922 -514.13721 -514.13721 1.5331524e-06 4.6214515e-08 9.2794773e-07 3.6252951e-06 -514.13721 0 Loop time of 1.36587 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 = -514.128183155 -514.137205143 -514.137205143 Force two-norm initial, final = 0.9825 3.11542e-09 Force max component initial, final = 0.91597 2.87542e-09 Final line search alpha, max atom move = 1 2.87542e-09 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1567 | 1.1567 | 1.1567 | 0.0 | 84.69 Neigh | 0.07665 | 0.07665 | 0.07665 | 0.0 | 5.61 Comm | 0.034698 | 0.034698 | 0.034698 | 0.0 | 2.54 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.02 Modify | 0.0008862 | 0.0008862 | 0.0008862 | 0.0 | 0.06 Other | | 0.09665 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27753 ave 27753 max 27753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27753 Ave neighs/atom = 239.25 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 : 1406922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406922 -514.04359 -514.04359 446.64013 239.69689 135.43514 964.78836 -514.04359 0 1407000 -514.05016 -514.05016 3.8635237 76.186136 -37.460456 -27.135109 -514.05016 0 1407100 -514.05029 -514.05029 -0.67721581 -0.13224368 -1.3457064 -0.5536974 -514.05029 0 1407200 -514.05029 -514.05029 0.33672009 -0.072058883 0.85581907 0.22640008 -514.05029 0 1407300 -514.05029 -514.05029 -0.00046898394 0.55302898 -0.34393799 -0.21049794 -514.05029 0 1407400 -514.05029 -514.05029 0.1405381 -0.097288376 0.46712809 0.051774602 -514.05029 0 1407500 -514.05029 -514.05029 0.014721557 0.015121004 0.012422301 0.016621365 -514.05029 0 1407600 -514.05029 -514.05029 0.0011052825 0.0025867012 0.00012595618 0.00060319002 -514.05029 0 1407700 -514.05029 -514.05029 7.3001303e-06 8.9481861e-06 6.0940366e-06 6.8581684e-06 -514.05029 0 1407710 -514.05029 -514.05029 -1.5232888e-06 -2.6315566e-06 -4.8502329e-07 -1.4532864e-06 -514.05029 0 Loop time of 1.41713 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 = -514.043586239 -514.050291022 -514.050291022 Force two-norm initial, final = 0.834631 3.67035e-09 Force max component initial, final = 0.765809 2.09039e-09 Final line search alpha, max atom move = 1 2.09039e-09 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2107 | 1.2107 | 1.2107 | 0.0 | 85.43 Neigh | 0.068116 | 0.068116 | 0.068116 | 0.0 | 4.81 Comm | 0.035616 | 0.035616 | 0.035616 | 0.0 | 2.51 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00099039 | 0.00099039 | 0.00099039 | 0.0 | 0.07 Other | | 0.1015 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27723 ave 27723 max 27723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27723 Ave neighs/atom = 238.991 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 : 1407710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407710 -513.98982 -513.98982 361.50233 257.38934 102.9639 724.15375 -513.98982 0 1407800 -513.99377 -513.99377 -80.150062 -58.209416 -61.034645 -121.20613 -513.99377 0 1407900 -513.99381 -513.99381 -8.3888591 -9.6899021 -7.5598252 -7.9168501 -513.99381 0 1408000 -513.99381 -513.99381 -5.1624052 -4.2826228 -6.5896752 -4.6149176 -513.99381 0 1408100 -513.99381 -513.99381 0.2599478 -0.26585419 -0.12861264 1.1743102 -513.99381 0 1408200 -513.99381 -513.99381 0.013063348 0.12648749 -0.0080616741 -0.079235767 -513.99381 0 1408300 -513.99381 -513.99381 -0.0025551192 0.0022250164 0.0012961545 -0.011186528 -513.99381 0 1408400 -513.99381 -513.99381 -0.0060453308 -0.0064009028 -0.0046137122 -0.0071213773 -513.99381 0 1408500 -513.99381 -513.99381 -1.2135144e-06 -3.6378427e-06 2.7914371e-07 -2.8184406e-07 -513.99381 0 1408570 -513.99381 -513.99381 -1.7814459e-08 -2.2095287e-07 -1.1318147e-07 2.8069097e-07 -513.99381 0 Loop time of 1.47911 on 1 procs for 860 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.989815344 -513.993813759 -513.993813759 Force two-norm initial, final = 0.642701 2.99428e-10 Force max component initial, final = 0.575291 2.2302e-10 Final line search alpha, max atom move = 1 2.2302e-10 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2861 | 1.2861 | 1.2861 | 0.0 | 86.95 Neigh | 0.048986 | 0.048986 | 0.048986 | 0.0 | 3.31 Comm | 0.03606 | 0.03606 | 0.03606 | 0.0 | 2.44 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.0010171 | 0.0010171 | 0.0010171 | 0.0 | 0.07 Other | | 0.1067 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27699 ave 27699 max 27699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27699 Ave neighs/atom = 238.784 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 : 1408570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408570 -513.96122 -513.96122 235.34171 197.7985 60.295438 447.9312 -513.96122 0 1408600 -513.9625 -513.9625 26.424129 1.0662925 51.121108 27.084986 -513.9625 0 1408700 -513.96283 -513.96283 0.81713805 2.8675217 2.2033882 -2.6194958 -513.96283 0 1408800 -513.96283 -513.96283 -0.61919258 -0.79725894 -0.53087541 -0.52944338 -513.96283 0 1408900 -513.96283 -513.96283 0.00056970834 0.01551338 -0.017060689 0.0032564341 -513.96283 0 1409000 -513.96283 -513.96283 0.00045316339 0.00047128225 0.0004856642 0.00040254372 -513.96283 0 1409100 -513.96283 -513.96283 6.1841365e-07 5.5333334e-07 6.1176526e-07 6.9014234e-07 -513.96283 0 1409155 -513.96283 -513.96283 -7.8101521e-09 -8.8656336e-09 -6.3549575e-09 -8.2098652e-09 -513.96283 0 Loop time of 1.03489 on 1 procs for 585 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.961217552 -513.962831825 -513.962831825 Force two-norm initial, final = 0.407845 1.8209e-11 Force max component initial, final = 0.356096 7.05058e-12 Final line search alpha, max atom move = 1 7.05058e-12 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88278 | 0.88278 | 0.88278 | 0.0 | 85.30 Neigh | 0.051051 | 0.051051 | 0.051051 | 0.0 | 4.93 Comm | 0.026115 | 0.026115 | 0.026115 | 0.0 | 2.52 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.07 Other | | 0.0741 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27689 ave 27689 max 27689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27689 Ave neighs/atom = 238.698 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 : 1409155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409155 -513.95298 -513.95298 81.548775 81.425048 11.733401 151.48788 -513.95298 0 1409200 -513.95318 -513.95318 8.928755 6.7682778 7.6371905 12.380797 -513.95318 0 1409300 -513.9532 -513.9532 -1.9722812 -1.7112893 -0.47308519 -3.7324691 -513.9532 0 1409400 -513.95321 -513.95321 -2.9397703 -2.8299739 -2.6498045 -3.3395325 -513.95321 0 1409500 -513.95321 -513.95321 -1.3026916 -1.6709602 -0.19689629 -2.0402182 -513.95321 0 1409600 -513.95321 -513.95321 0.88577172 1.7444902 0.74408094 0.16874406 -513.95321 0 1409700 -513.95321 -513.95321 -0.21411857 -0.72174394 0.10060672 -0.021218501 -513.95321 0 1409800 -513.95321 -513.95321 -0.014424809 0.032689876 -0.020457285 -0.055507016 -513.95321 0 1409900 -513.95321 -513.95321 -0.0013177147 0.0064314374 0.0039970367 -0.014381618 -513.95321 0 1410000 -513.95321 -513.95321 0.0031759996 0.0036491698 0.0031415956 0.0027372334 -513.95321 0 1410096 -513.95321 -513.95321 -3.6732688e-06 -4.8994815e-06 1.0940108e-06 -7.2143356e-06 -513.95321 0 Loop time of 1.62048 on 1 procs for 941 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.952977088 -513.953209459 -513.953209459 Force two-norm initial, final = 0.143231 1.19497e-08 Force max component initial, final = 0.120484 5.738e-09 Final line search alpha, max atom move = 1 5.738e-09 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4308 | 1.4308 | 1.4308 | 0.0 | 88.29 Neigh | 0.029915 | 0.029915 | 0.029915 | 0.0 | 1.85 Comm | 0.038695 | 0.038695 | 0.038695 | 0.0 | 2.39 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.0011687 | 0.0011687 | 0.0011687 | 0.0 | 0.07 Other | | 0.1197 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27679 ave 27679 max 27679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27679 Ave neighs/atom = 238.612 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 : 1410096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410096 -513.96311 -513.96311 -82.131885 -57.62112 -38.657974 -150.11656 -513.96311 0 1410100 -513.96319 -513.96319 -144.75749 -109.16205 -293.65129 -31.459129 -513.96319 0 1410200 -513.96334 -513.96334 6.302912 12.844323 6.2345692 -0.17015665 -513.96334 0 1410300 -513.96334 -513.96334 -2.1260944 -5.5889769 -0.95161606 0.16230981 -513.96334 0 1410400 -513.96334 -513.96334 -0.51708816 0.4089468 -0.81026859 -1.1499427 -513.96334 0 1410500 -513.96334 -513.96334 0.17403979 -1.6524275 -1.2482771 3.422824 -513.96334 0 1410600 -513.96335 -513.96335 0.39722892 0.14280332 0.34147703 0.7074064 -513.96335 0 1410700 -513.96335 -513.96335 0.093053676 0.048823565 0.17830139 0.052036075 -513.96335 0 1410800 -513.96335 -513.96335 0.0019533788 -0.0049498372 -0.0036993836 0.014509357 -513.96335 0 1410900 -513.96335 -513.96335 -9.5215615e-06 0.00016346869 6.6195719e-05 -0.0002582291 -513.96335 0 1411000 -513.96335 -513.96335 7.9201787e-08 -1.5962702e-07 3.1968979e-07 7.7542589e-08 -513.96335 0 1411033 -513.96335 -513.96335 4.027379e-08 6.018437e-08 3.6108521e-08 2.4528477e-08 -513.96335 0 Loop time of 1.59903 on 1 procs for 937 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.963107898 -513.963345494 -513.963345494 Force two-norm initial, final = 0.138025 7.37612e-11 Force max component initial, final = 0.119412 4.78678e-11 Final line search alpha, max atom move = 1 4.78678e-11 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4072 | 1.4072 | 1.4072 | 0.0 | 88.00 Neigh | 0.032305 | 0.032305 | 0.032305 | 0.0 | 2.02 Comm | 0.038286 | 0.038286 | 0.038286 | 0.0 | 2.39 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.02 Modify | 0.0011652 | 0.0011652 | 0.0011652 | 0.0 | 0.07 Other | | 0.1198 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27689 ave 27689 max 27689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27689 Ave neighs/atom = 238.698 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 : 1411033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411033 -513.99317 -513.99317 -237.81559 -182.37332 -87.269943 -443.80351 -513.99317 0 1411100 -513.99468 -513.99468 2.5821993 4.6257202 -28.001446 31.122324 -513.99468 0 1411200 -513.9948 -513.9948 6.120557 19.966336 -0.055019739 -1.5496454 -513.9948 0 1411300 -513.9948 -513.9948 1.9828634 3.3031556 1.9459627 0.69947207 -513.9948 0 1411400 -513.9948 -513.9948 -0.83374058 0.056995867 -1.1841791 -1.3740385 -513.9948 0 1411500 -513.99481 -513.99481 -0.2342616 -0.38157481 -0.19062102 -0.13058898 -513.99481 0 1411600 -513.99481 -513.99481 0.0075128956 -0.047144587 -0.051003932 0.12068721 -513.99481 0 1411700 -513.99481 -513.99481 0.0043253014 -0.0086390146 0.0088916795 0.012723239 -513.99481 0 1411800 -513.99481 -513.99481 2.1374521e-05 0.00032555313 -0.00031949251 5.8062936e-05 -513.99481 0 1411845 -513.99481 -513.99481 -8.8312304e-06 -1.8724895e-05 -1.6858659e-05 9.0898636e-06 -513.99481 0 Loop time of 1.41701 on 1 procs for 812 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.993169353 -513.99480533 -513.99480533 Force two-norm initial, final = 0.403121 6.51399e-08 Force max component initial, final = 0.352973 1.54196e-08 Final line search alpha, max atom move = 1 1.54196e-08 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2033 | 1.2033 | 1.2033 | 0.0 | 84.92 Neigh | 0.076864 | 0.076864 | 0.076864 | 0.0 | 5.42 Comm | 0.036218 | 0.036218 | 0.036218 | 0.0 | 2.56 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00094962 | 0.00094962 | 0.00094962 | 0.0 | 0.07 Other | | 0.09952 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27713 ave 27713 max 27713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27713 Ave neighs/atom = 238.905 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 : 1411845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411845 -514.04767 -514.04767 -368.99969 -258.3871 -131.28159 -717.33039 -514.04767 0 1411900 -514.05107 -514.05107 81.233359 118.66924 -1.7681272 126.79897 -514.05107 0 1412000 -514.05172 -514.05172 -6.8402265 -21.461059 -11.304402 12.244781 -514.05172 0 1412100 -514.05173 -514.05173 3.1414732 6.0058376 -0.0051050483 3.423687 -514.05173 0 1412200 -514.05173 -514.05173 2.5399746 0.5752123 5.4743974 1.5703142 -514.05173 0 1412300 -514.05173 -514.05173 0.78645982 1.2483956 0.36076963 0.75021426 -514.05173 0 1412400 -514.05173 -514.05173 -0.021641499 0.010906213 -0.034368548 -0.041462163 -514.05173 0 1412500 -514.05173 -514.05173 0.019665374 0.027169118 0.017229989 0.014597017 -514.05173 0 1412600 -514.05173 -514.05173 3.6419968e-05 0.0081679722 -0.0083610243 0.00030231203 -514.05173 0 1412700 -514.05173 -514.05173 -3.71009e-08 -3.7389078e-07 2.756972e-07 -1.3109122e-08 -514.05173 0 1412754 -514.05173 -514.05173 -7.3342062e-09 -4.7265551e-09 -2.0109763e-09 -1.5265087e-08 -514.05173 0 Loop time of 1.60865 on 1 procs for 909 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.047665189 -514.051730081 -514.051730081 Force two-norm initial, final = 0.64019 1.91687e-11 Force max component initial, final = 0.570261 1.21337e-11 Final line search alpha, max atom move = 1 1.21337e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3722 | 1.3722 | 1.3722 | 0.0 | 85.30 Neigh | 0.078623 | 0.078623 | 0.078623 | 0.0 | 4.89 Comm | 0.040471 | 0.040471 | 0.040471 | 0.0 | 2.52 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.02 Modify | 0.0011775 | 0.0011775 | 0.0011775 | 0.0 | 0.07 Other | | 0.1159 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27730 ave 27730 max 27730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27730 Ave neighs/atom = 239.052 Neighbor list builds = 111 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1412754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412754 -514.1323 -514.1323 -466.90079 -268.40668 -166.23459 -966.0611 -514.1323 0 1412800 -514.13836 -514.13836 -1.243435 -12.421447 -65.021059 73.712201 -514.13836 0 1412900 -514.13924 -514.13924 4.0411378 -13.054984 5.9481049 19.230293 -514.13924 0 1413000 -514.13924 -514.13924 1.4341327 1.7316388 0.99392658 1.5768327 -514.13924 0 1413100 -514.13924 -514.13924 0.14386112 -0.10148759 -0.46230903 0.99537997 -514.13924 0 1413200 -514.13924 -514.13924 -0.020679853 -0.21645324 -0.6427438 0.79715749 -514.13924 0 1413300 -514.13924 -514.13924 0.0084404121 -0.019838611 -0.023597495 0.068757342 -514.13924 0 1413400 -514.13924 -514.13924 0.023734433 0.13705961 0.1189243 -0.18478061 -514.13924 0 1413500 -514.13924 -514.13924 -0.076130563 -0.14285554 -0.13492344 0.049387287 -514.13924 0 1413600 -514.13924 -514.13924 -0.00047070574 -0.00040484368 -0.0002210302 -0.00078624333 -514.13924 0 1413700 -514.13924 -514.13924 7.2005202e-07 3.4057694e-06 -2.8584448e-07 -9.5976886e-07 -514.13924 0 1413800 -514.13924 -514.13924 6.5773127e-07 4.8322348e-07 8.4927361e-07 6.4069673e-07 -514.13924 0 1413876 -514.13924 -514.13924 -7.3320002e-09 -3.8606493e-08 2.274739e-08 -6.1368983e-09 -514.13924 0 Loop time of 1.88915 on 1 procs for 1122 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.132295843 -514.139241974 -514.139241974 Force two-norm initial, final = 0.842804 6.5989e-11 Force max component initial, final = 0.767463 3.06462e-11 Final line search alpha, max atom move = 1 3.06462e-11 Iterations, force evaluations = 1122 2244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6512 | 1.6512 | 1.6512 | 0.0 | 87.41 Neigh | 0.054466 | 0.054466 | 0.054466 | 0.0 | 2.88 Comm | 0.045812 | 0.045812 | 0.045812 | 0.0 | 2.42 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.01 Modify | 0.001245 | 0.001245 | 0.001245 | 0.0 | 0.07 Other | | 0.1361 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27747 ave 27747 max 27747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27747 Ave neighs/atom = 239.198 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 : 1413876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413876 -514.25183 -514.25183 -537.74223 -228.44916 -188.34104 -1196.4365 -514.25183 0 1413900 -514.25931 -514.25931 81.914366 135.79588 44.196291 65.750924 -514.25931 0 1414000 -514.26158 -514.26158 0.46408687 4.9710458 -6.1879517 2.6091665 -514.26158 0 1414100 -514.26159 -514.26159 -1.5163477 -2.5139785 -0.86554822 -1.1695165 -514.26159 0 1414200 -514.26159 -514.26159 -0.56825008 -0.22732376 -0.42504442 -1.0523821 -514.26159 0 1414300 -514.26159 -514.26159 -0.08572315 -0.086335492 -0.18980292 0.018968964 -514.26159 0 1414356 -514.26159 -514.26159 -0.040018193 -0.2052037 0.11101302 -0.025863899 -514.26159 0 Loop time of 0.856664 on 1 procs for 480 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.251834194 -514.261594651 -514.261594651 Force two-norm initial, final = 1.02333 0.000216684 Force max component initial, final = 0.949661 0.000162731 Final line search alpha, max atom move = 1 0.000162731 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71801 | 0.71801 | 0.71801 | 0.0 | 83.81 Neigh | 0.056023 | 0.056023 | 0.056023 | 0.0 | 6.54 Comm | 0.022216 | 0.022216 | 0.022216 | 0.0 | 2.59 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.06 Other | | 0.05978 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27814 ave 27814 max 27814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27814 Ave neighs/atom = 239.776 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 : 1414356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414356 -514.40853 -514.40853 -580.01209 -154.57434 -194.85653 -1390.6054 -514.40853 0 1414400 -514.41922 -514.41922 -14.47986 -13.517028 -72.504089 42.581537 -514.41922 0 1414500 -514.42032 -514.42032 -18.024843 -42.794293 -23.595624 12.315389 -514.42032 0 1414600 -514.42034 -514.42034 4.7165593 -2.6851471 7.2446799 9.5901451 -514.42034 0 1414700 -514.42034 -514.42034 0.19943167 0.14171201 -0.016784168 0.47336718 -514.42034 0 1414800 -514.42034 -514.42034 0.00013868413 0.00025648436 -2.2877695e-05 0.00018244572 -514.42034 0 1414802 -514.42034 -514.42034 0.00015921722 0.0026895115 0.001718782 -0.0039306419 -514.42034 0 Loop time of 0.838168 on 1 procs for 446 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.408525842 -514.420338849 -514.420338849 Force two-norm initial, final = 1.17328 4.08719e-06 Force max component initial, final = 1.10273 3.1166e-06 Final line search alpha, max atom move = 1 3.1166e-06 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67553 | 0.67553 | 0.67553 | 0.0 | 80.60 Neigh | 0.081808 | 0.081808 | 0.081808 | 0.0 | 9.76 Comm | 0.022693 | 0.022693 | 0.022693 | 0.0 | 2.71 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.06 Other | | 0.05747 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27865 ave 27865 max 27865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27865 Ave neighs/atom = 240.216 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 : 1414802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414802 -514.59989 -514.59989 -582.91989 -54.042682 -180.36899 -1514.348 -514.59989 0 1414900 -514.61202 -514.61202 -3.1240569 62.442592 -49.29483 -22.519933 -514.61202 0 1415000 -514.61234 -514.61234 10.169481 31.94886 0.92038798 -2.3608038 -514.61234 0 1415100 -514.61235 -514.61235 -1.534125 -0.70389561 3.6293181 -7.5277974 -514.61235 0 1415200 -514.61236 -514.61236 -0.048047084 0.46457051 -1.1667181 0.5580063 -514.61236 0 1415300 -514.61236 -514.61236 0.0051557858 0.021421599 0.0030316182 -0.0089858596 -514.61236 0 1415400 -514.61236 -514.61236 0.00016728907 0.0001858128 0.00015893378 0.00015712065 -514.61236 0 1415500 -514.61236 -514.61236 8.8169953e-07 7.6673738e-07 -1.0525064e-06 2.9308676e-06 -514.61236 0 1415596 -514.61236 -514.61236 -1.4994457e-09 -1.1918106e-08 -1.2345088e-08 1.9764857e-08 -514.61236 0 Loop time of 1.47524 on 1 procs for 794 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.599889604 -514.612355283 -514.612355283 Force two-norm initial, final = 1.26763 3.00962e-11 Force max component initial, final = 1.19971 1.56576e-11 Final line search alpha, max atom move = 1 1.56576e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2155 | 1.2155 | 1.2155 | 0.0 | 82.40 Neigh | 0.11682 | 0.11682 | 0.11682 | 0.0 | 7.92 Comm | 0.039109 | 0.039109 | 0.039109 | 0.0 | 2.65 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00092864 | 0.00092864 | 0.00092864 | 0.0 | 0.06 Other | | 0.1027 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27890 ave 27890 max 27890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27890 Ave neighs/atom = 240.431 Neighbor list builds = 170 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1415596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415596 -514.81763 -514.81763 -551.57585 41.535406 -146.37276 -1549.8902 -514.81763 0 1415600 -514.82336 -514.82336 -1515.9357 -2195.0028 -1088.8324 -1263.9719 -514.82336 0 1415700 -514.82926 -514.82926 9.0116819 -3.4120299 28.356083 2.0909922 -514.82926 0 1415800 -514.82933 -514.82933 -12.275186 -11.922499 -2.4048055 -22.498253 -514.82933 0 1415900 -514.82933 -514.82933 0.041785142 -0.51268273 0.4168781 0.22116006 -514.82933 0 1416000 -514.82933 -514.82933 0.19316586 0.24496335 0.180583 0.15395123 -514.82933 0 1416100 -514.82933 -514.82933 0.0019220642 0.0050199623 0.012483012 -0.011736782 -514.82933 0 1416200 -514.82933 -514.82933 6.2688645e-05 0.00058927528 -0.00099930797 0.00059809862 -514.82933 0 1416300 -514.82933 -514.82933 6.1743906e-07 -2.7005916e-05 8.8972455e-05 -6.0114222e-05 -514.82933 0 1416396 -514.82933 -514.82933 1.4637629e-08 2.192539e-08 1.8986129e-08 3.0013699e-09 -514.82933 0 Loop time of 1.37485 on 1 procs for 800 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.817629108 -514.829331728 -514.829331728 Force two-norm initial, final = 1.29406 4.2033e-11 Force max component initial, final = 1.2268 1.73393e-11 Final line search alpha, max atom move = 1 1.73393e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1714 | 1.1714 | 1.1714 | 0.0 | 85.20 Neigh | 0.070705 | 0.070705 | 0.070705 | 0.0 | 5.14 Comm | 0.034778 | 0.034778 | 0.034778 | 0.0 | 2.53 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.02 Modify | 0.00093412 | 0.00093412 | 0.00093412 | 0.0 | 0.07 Other | | 0.09679 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27902 ave 27902 max 27902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27902 Ave neighs/atom = 240.534 Neighbor list builds = 102 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1416396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416396 -515.04891 -515.04891 -491.37135 109.90513 -90.991993 -1493.0272 -515.04891 0 1416400 -515.05425 -515.05425 -1195.6253 -1645.4526 -653.41177 -1288.0116 -515.05425 0 1416500 -515.05867 -515.05867 17.777731 16.590566 2.6206099 34.122017 -515.05867 0 1416600 -515.05879 -515.05879 1.6624317 1.9734448 1.5359958 1.4778544 -515.05879 0 1416700 -515.05879 -515.05879 -0.8149636 -1.5485191 -1.2521987 0.35582698 -515.05879 0 1416800 -515.05879 -515.05879 0.036408252 0.065008236 0.056580895 -0.012364374 -515.05879 0 1416900 -515.05879 -515.05879 0.0021736864 0.0024342204 0.0046618086 -0.00057496969 -515.05879 0 1417000 -515.05879 -515.05879 8.6652747e-05 5.5029601e-05 8.4117982e-05 0.00012081066 -515.05879 0 1417100 -515.05879 -515.05879 -8.1438107e-07 2.246689e-06 -5.8632604e-06 1.1734283e-06 -515.05879 0 1417200 -515.05879 -515.05879 2.3035648e-07 2.7734644e-07 2.4988388e-07 1.6383911e-07 -515.05879 0 1417233 -515.05879 -515.05879 -3.9296024e-08 -6.0395564e-08 -4.3010378e-08 -1.448213e-08 -515.05879 0 Loop time of 1.51494 on 1 procs for 837 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.048906063 -515.058792957 -515.058792957 Force two-norm initial, final = 1.24718 6.12576e-11 Force max component initial, final = 1.18092 4.77332e-11 Final line search alpha, max atom move = 1 4.77332e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.295 | 1.295 | 1.295 | 0.0 | 85.49 Neigh | 0.071115 | 0.071115 | 0.071115 | 0.0 | 4.69 Comm | 0.03769 | 0.03769 | 0.03769 | 0.0 | 2.49 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.02 Modify | 0.0010083 | 0.0010083 | 0.0010083 | 0.0 | 0.07 Other | | 0.1098 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27948 ave 27948 max 27948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27948 Ave neighs/atom = 240.931 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 : 1417233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417233 -515.27842 -515.27842 -412.14501 133.51818 -14.749354 -1355.2039 -515.27842 0 1417300 -515.28569 -515.28569 4.3801335 7.6352588 65.615485 -60.110343 -515.28569 0 1417400 -515.28599 -515.28599 2.1229416 8.8985325 6.2667896 -8.7964972 -515.28599 0 1417500 -515.28599 -515.28599 3.3746419 3.7356235 0.041081008 6.3472213 -515.28599 0 1417600 -515.28599 -515.28599 -0.92235513 -0.27647286 -0.90799496 -1.5825976 -515.28599 0 1417700 -515.28599 -515.28599 -0.0085742902 -0.036925954 0.1143915 -0.10318842 -515.28599 0 1417800 -515.28599 -515.28599 -0.00028696024 -0.00042684719 2.0737247e-05 -0.00045477078 -515.28599 0 1417900 -515.28599 -515.28599 -0.00035569544 -0.00040252098 -0.0003290425 -0.00033552282 -515.28599 0 1418000 -515.28599 -515.28599 7.0731743e-07 6.7931878e-07 8.4346808e-07 5.9916542e-07 -515.28599 0 1418100 -515.28599 -515.28599 8.023824e-09 7.3318301e-09 1.2948293e-08 3.7913483e-09 -515.28599 0 1418101 -515.28599 -515.28599 3.9437221e-08 3.509163e-08 3.7328618e-08 4.5891415e-08 -515.28599 0 Loop time of 1.54622 on 1 procs for 868 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.278424248 -515.285994107 -515.285994107 Force two-norm initial, final = 1.13392 5.46858e-11 Force max component initial, final = 1.07129 3.62822e-11 Final line search alpha, max atom move = 1 3.62822e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3023 | 1.3023 | 1.3023 | 0.0 | 84.23 Neigh | 0.093407 | 0.093407 | 0.093407 | 0.0 | 6.04 Comm | 0.039848 | 0.039848 | 0.039848 | 0.0 | 2.58 Output | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.03 Modify | 0.0010026 | 0.0010026 | 0.0010026 | 0.0 | 0.06 Other | | 0.1092 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27956 ave 27956 max 27956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27956 Ave neighs/atom = 241 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 : 1418101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418101 -515.49097 -515.49097 -328.02251 102.07427 76.37047 -1162.5123 -515.49097 0 1418200 -515.49613 -515.49613 23.205582 -10.189914 14.392217 65.414442 -515.49613 0 1418300 -515.49623 -515.49623 5.8616021 -2.2558079 26.687688 -6.8470735 -515.49623 0 1418400 -515.49624 -515.49624 -2.9755359 -8.5122458 0.1879535 -0.60231536 -515.49624 0 1418500 -515.49624 -515.49624 -1.4289388 -1.3363026 -5.76673 2.8162162 -515.49624 0 1418600 -515.49624 -515.49624 0.62578449 0.77207575 0.64815975 0.45711796 -515.49624 0 1418700 -515.49624 -515.49624 -0.14085948 -0.10661344 0.00037839482 -0.3163434 -515.49624 0 1418800 -515.49624 -515.49624 -0.0029206546 0.021462873 -0.16201882 0.13179399 -515.49624 0 1418863 -515.49624 -515.49624 0.0025735963 0.078315126 -0.016448744 -0.054145593 -515.49624 0 Loop time of 1.38443 on 1 procs for 762 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.490968061 -515.496241775 -515.496241775 Force two-norm initial, final = 0.975205 7.71249e-05 Force max component initial, final = 0.918576 6.1853e-05 Final line search alpha, max atom move = 1 6.1853e-05 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1517 | 1.1517 | 1.1517 | 0.0 | 83.19 Neigh | 0.098917 | 0.098917 | 0.098917 | 0.0 | 7.15 Comm | 0.035933 | 0.035933 | 0.035933 | 0.0 | 2.60 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00096416 | 0.00096416 | 0.00096416 | 0.0 | 0.07 Other | | 0.09677 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27953 ave 27953 max 27953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27953 Ave neighs/atom = 240.974 Neighbor list builds = 148 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 : 1418863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418863 -515.67361 -515.67361 -248.65943 18.728123 175.11026 -939.81668 -515.67361 0 1418900 -515.67664 -515.67664 12.449021 -48.842562 23.639952 62.549673 -515.67664 0 1419000 -515.67691 -515.67691 -5.9448905 -9.7966876 -2.9374361 -5.1005478 -515.67691 0 1419100 -515.67692 -515.67692 -3.6235404 -5.1722949 -3.6693107 -2.0290158 -515.67692 0 1419200 -515.67692 -515.67692 1.8190471 2.3383128 2.1236245 0.99520408 -515.67692 0 1419300 -515.67692 -515.67692 -0.091665326 -0.096524424 -0.076403854 -0.1020677 -515.67692 0 1419375 -515.67692 -515.67692 -0.0098085772 -0.0076252546 -0.012258155 -0.0095423218 -515.67692 0 Loop time of 0.956027 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 = -515.673608831 -515.676918749 -515.676918749 Force two-norm initial, final = 0.797584 1.38317e-05 Force max component initial, final = 0.742389 9.68062e-06 Final line search alpha, max atom move = 1 9.68062e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79043 | 0.79043 | 0.79043 | 0.0 | 82.68 Neigh | 0.072651 | 0.072651 | 0.072651 | 0.0 | 7.60 Comm | 0.025125 | 0.025125 | 0.025125 | 0.0 | 2.63 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.06 Other | | 0.06711 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27927 ave 27927 max 27927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27927 Ave neighs/atom = 240.75 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 : 1419375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419375 -515.81698 -515.81698 -178.10438 -103.62608 272.84965 -703.53672 -515.81698 0 1419400 -515.81866 -515.81866 -27.343779 -15.428389 -13.769318 -52.83363 -515.81866 0 1419500 -515.81879 -515.81879 -1.0131406 -1.5164991 -3.6121911 2.0892686 -515.81879 0 1419600 -515.8188 -515.8188 -0.00070053414 0.011900703 -0.073132878 0.059130573 -515.8188 0 1419700 -515.8188 -515.8188 0.12262882 0.15142372 0.14021086 0.076251886 -515.8188 0 1419757 -515.8188 -515.8188 0.00574708 0.0035168848 0.0012112024 0.012513153 -515.8188 0 Loop time of 0.691742 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 = -515.816981819 -515.818796296 -515.818796296 Force two-norm initial, final = 0.632297 1.4142e-05 Force max component initial, final = 0.555634 9.88382e-06 Final line search alpha, max atom move = 1 9.88382e-06 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58235 | 0.58235 | 0.58235 | 0.0 | 84.19 Neigh | 0.041585 | 0.041585 | 0.041585 | 0.0 | 6.01 Comm | 0.017754 | 0.017754 | 0.017754 | 0.0 | 2.57 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.06 Other | | 0.04954 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27926 ave 27926 max 27926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27926 Ave neighs/atom = 240.741 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1419757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419757 -515.91589 -515.91589 -117.89572 -245.37824 360.71383 -469.02276 -515.91589 0 1419800 -515.91666 -515.91666 -8.0950281 10.115838 -44.682827 10.281904 -515.91666 0 1419900 -515.91671 -515.91671 -1.4890665 -7.323475 -7.1355644 9.9918399 -515.91671 0 1420000 -515.91671 -515.91671 -0.069009659 -0.76413351 0.72765111 -0.17054658 -515.91671 0 1420100 -515.91671 -515.91671 -0.17524627 -0.46992607 0.20482637 -0.2606391 -515.91671 0 1420200 -515.91671 -515.91671 0.00049887732 -0.0026912698 -0.0019405222 0.006128424 -515.91671 0 1420300 -515.91671 -515.91671 1.5188107e-05 0.00025165186 5.2585599e-05 -0.00025867313 -515.91671 0 1420400 -515.91671 -515.91671 2.0861595e-06 -1.144326e-05 5.2228305e-07 1.7179455e-05 -515.91671 0 1420500 -515.91671 -515.91671 1.9561449e-08 -6.718036e-08 9.7768722e-08 2.8095984e-08 -515.91671 0 1420578 -515.91671 -515.91671 -7.3643834e-09 -1.8653414e-08 -4.3652692e-09 9.255324e-10 -515.91671 0 Loop time of 1.42784 on 1 procs for 821 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.915885518 -515.916709432 -515.916709432 Force two-norm initial, final = 0.522738 1.58402e-11 Force max component initial, final = 0.370374 1.47302e-11 Final line search alpha, max atom move = 1 1.47302e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2469 | 1.2469 | 1.2469 | 0.0 | 87.33 Neigh | 0.039607 | 0.039607 | 0.039607 | 0.0 | 2.77 Comm | 0.034758 | 0.034758 | 0.034758 | 0.0 | 2.43 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00094986 | 0.00094986 | 0.00094986 | 0.0 | 0.07 Other | | 0.1055 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27890 ave 27890 max 27890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27890 Ave neighs/atom = 240.431 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 : 1420578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420578 -515.96942 -515.96942 -67.649703 -383.91293 431.41469 -250.45087 -515.96942 0 1420600 -515.96969 -515.96969 5.5993726 18.534503 4.9535773 -6.6899629 -515.96969 0 1420700 -515.96972 -515.96972 -0.55312016 -0.86892106 1.3535984 -2.1440378 -515.96972 0 1420800 -515.96972 -515.96972 -0.6707303 -0.37924584 -1.1682163 -0.46472873 -515.96972 0 1420900 -515.96972 -515.96972 -0.29240214 -0.6174327 0.62286186 -0.88263557 -515.96972 0 1421000 -515.96972 -515.96972 0.069518017 0.30045401 -0.11481489 0.022914932 -515.96972 0 1421088 -515.96972 -515.96972 0.005231638 0.0075607959 0.0029177574 0.0052163606 -515.96972 0 Loop time of 0.88751 on 1 procs for 510 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.969424943 -515.96971634 -515.96971634 Force two-norm initial, final = 0.502202 7.62945e-06 Force max component initial, final = 0.34065 5.97089e-06 Final line search alpha, max atom move = 1 5.97089e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78643 | 0.78643 | 0.78643 | 0.0 | 88.61 Neigh | 0.012678 | 0.012678 | 0.012678 | 0.0 | 1.43 Comm | 0.02116 | 0.02116 | 0.02116 | 0.0 | 2.38 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.07 Other | | 0.06649 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27892 ave 27892 max 27892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27892 Ave neighs/atom = 240.448 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 : 1421088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421088 -515.98066 -515.98066 -25.318956 -497.67989 479.71922 -57.996195 -515.98066 0 1421100 -515.98077 -515.98077 -5.0723945 -4.8268581 -4.516397 -5.8739283 -515.98077 0 1421200 -515.98077 -515.98077 -0.40447489 -0.49322766 -0.23668867 -0.48350835 -515.98077 0 1421300 -515.98077 -515.98077 -0.060552265 -0.012455504 0.053427053 -0.22262834 -515.98077 0 1421400 -515.98077 -515.98077 0.055488873 0.10025424 0.060718247 0.0054941341 -515.98077 0 1421500 -515.98077 -515.98077 -7.6293737e-05 -9.5192885e-05 -0.00010215478 -3.1533543e-05 -515.98077 0 1421530 -515.98077 -515.98077 -3.1521607e-05 0.00057057155 0.00028549339 -0.00095062977 -515.98077 0 Loop time of 0.761342 on 1 procs for 442 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.98066211 -515.980774509 -515.980774509 Force two-norm initial, final = 0.548099 9.08951e-07 Force max component initial, final = 0.392958 7.506e-07 Final line search alpha, max atom move = 1 7.506e-07 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67983 | 0.67983 | 0.67983 | 0.0 | 89.29 Neigh | 0.0055845 | 0.0055845 | 0.0055845 | 0.0 | 0.73 Comm | 0.017878 | 0.017878 | 0.017878 | 0.0 | 2.35 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.07 Other | | 0.05736 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27892 ave 27892 max 27892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27892 Ave neighs/atom = 240.448 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1421530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421530 -515.95587 -515.95587 12.349669 -569.56496 503.13379 103.48018 -515.95587 0 1421600 -515.95603 -515.95603 -0.080149454 -0.21358141 -0.17764275 0.15077579 -515.95603 0 1421700 -515.95603 -515.95603 -0.24409591 -0.075308471 -0.41505692 -0.24192233 -515.95603 0 1421800 -515.95603 -515.95603 -0.0037550358 -0.02527093 0.021884835 -0.0078790126 -515.95603 0 1421882 -515.95603 -515.95603 -0.0088116104 -0.0075958224 -0.0086787789 -0.01016023 -515.95603 0 Loop time of 0.596027 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 = -515.955867436 -515.956027688 -515.956027688 Force two-norm initial, final = 0.606511 1.25787e-05 Force max component initial, final = 0.44971 8.02195e-06 Final line search alpha, max atom move = 1 8.02195e-06 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53048 | 0.53048 | 0.53048 | 0.0 | 89.00 Neigh | 0.0062315 | 0.0062315 | 0.0062315 | 0.0 | 1.05 Comm | 0.014123 | 0.014123 | 0.014123 | 0.0 | 2.37 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00040364 | 0.00040364 | 0.00040364 | 0.0 | 0.07 Other | | 0.04472 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27892 ave 27892 max 27892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27892 Ave neighs/atom = 240.448 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 : 1421882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421882 -516.00084 -516.00084 -45.571836 -12.70653 75.992095 -200.00107 -516.00084 0 1421900 -516.00098 -516.00098 49.844629 61.525822 28.483305 59.524761 -516.00098 0 1422000 -516.00099 -516.00099 -2.9154211 -2.9734017 -2.3802358 -3.3926259 -516.00099 0 1422100 -516.00099 -516.00099 -0.63983438 -0.8948238 -1.3124373 0.287758 -516.00099 0 1422200 -516.00099 -516.00099 -0.32779319 -0.41792971 -0.97457057 0.40912072 -516.00099 0 1422300 -516.00099 -516.00099 0.043735765 0.050645727 0.10786474 -0.027303176 -516.00099 0 1422400 -516.00099 -516.00099 -0.00097051635 0.00076299299 -0.00029815048 -0.0033763916 -516.00099 0 1422495 -516.00099 -516.00099 5.0601075e-05 -1.4835084e-05 0.00022348631 -5.6848e-05 -516.00099 0 Loop time of 1.02354 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 = -516.000840063 -516.000988683 -516.000988683 Force two-norm initial, final = 0.179088 3.07248e-07 Force max component initial, final = 0.157916 1.76446e-07 Final line search alpha, max atom move = 1 1.76446e-07 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91038 | 0.91038 | 0.91038 | 0.0 | 88.94 Neigh | 0.012643 | 0.012643 | 0.012643 | 0.0 | 1.24 Comm | 0.024231 | 0.024231 | 0.024231 | 0.0 | 2.37 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.07 Other | | 0.07538 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27900 ave 27900 max 27900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27900 Ave neighs/atom = 240.517 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 : 1422495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422495 -515.95589 -515.95589 44.98872 -596.69272 531.79271 199.86617 -515.95589 0 1422500 -515.95612 -515.95612 -57.610984 -150.13637 -10.44914 -12.247438 -515.95612 0 1422600 -515.95616 -515.95616 -1.6513937 4.6090774 -4.9885323 -4.5747262 -515.95616 0 1422700 -515.95616 -515.95616 -0.21060492 0.017427121 -0.23119535 -0.41804652 -515.95616 0 1422800 -515.95616 -515.95616 -0.027765725 -0.031061429 -0.057040175 0.004804429 -515.95616 0 1422900 -515.95616 -515.95616 -1.689555e-06 -4.9673079e-05 9.3676199e-05 -4.9071784e-05 -515.95616 0 1422974 -515.95616 -515.95616 -1.1275308e-08 -2.4310996e-09 -9.654023e-09 -2.1740802e-08 -515.95616 0 Loop time of 0.808853 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 = -515.955890001 -515.956160226 -515.956160226 Force two-norm initial, final = 0.653177 2.17453e-11 Force max component initial, final = 0.471121 1.71648e-11 Final line search alpha, max atom move = 1 1.71648e-11 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71526 | 0.71526 | 0.71526 | 0.0 | 88.43 Neigh | 0.013541 | 0.013541 | 0.013541 | 0.0 | 1.67 Comm | 0.019295 | 0.019295 | 0.019295 | 0.0 | 2.39 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.07 Other | | 0.06007 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27884 ave 27884 max 27884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27884 Ave neighs/atom = 240.379 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 : 1422974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422974 -515.89201 -515.89201 80.305159 -561.80661 502.9704 299.75168 -515.89201 0 1423000 -515.89241 -515.89241 -50.798892 -80.833481 -24.885134 -46.67806 -515.89241 0 1423100 -515.89243 -515.89243 -2.55348 2.4414928 -0.44769732 -9.6542353 -515.89243 0 1423200 -515.89244 -515.89244 -1.2329805 -2.3748013 -0.96208189 -0.36205836 -515.89244 0 1423300 -515.89244 -515.89244 -0.089492849 -0.11058886 -0.30453877 0.14664908 -515.89244 0 1423400 -515.89244 -515.89244 -2.6750755e-05 0.00013854771 9.0478921e-05 -0.0003092789 -515.89244 0 1423500 -515.89244 -515.89244 -1.7092485e-05 -2.0665302e-05 -1.8483345e-05 -1.2128807e-05 -515.89244 0 1423539 -515.89244 -515.89244 3.0730126e-07 2.4395188e-08 1.8667746e-08 8.7884085e-07 -515.89244 0 Loop time of 0.949646 on 1 procs for 565 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.89201452 -515.892435216 -515.892435216 Force two-norm initial, final = 0.646304 7.1579e-10 Force max component initial, final = 0.443588 6.93873e-10 Final line search alpha, max atom move = 1 6.93873e-10 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83907 | 0.83907 | 0.83907 | 0.0 | 88.36 Neigh | 0.018054 | 0.018054 | 0.018054 | 0.0 | 1.90 Comm | 0.022692 | 0.022692 | 0.022692 | 0.0 | 2.39 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.06 Other | | 0.06909 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27884 ave 27884 max 27884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27884 Ave neighs/atom = 240.379 Neighbor list builds = 25 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 : 1423539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423539 -515.81904 -515.81904 117.52859 -473.08196 451.49268 374.17503 -515.81904 0 1423600 -515.81956 -515.81956 16.824593 9.1948727 13.149226 28.129679 -515.81956 0 1423700 -515.81957 -515.81957 -1.3220181 -1.7143891 -1.9575952 -0.29407013 -515.81957 0 1423800 -515.81958 -515.81958 -1.0445392 -1.5586028 -0.30020712 -1.2748078 -515.81958 0 1423900 -515.81958 -515.81958 0.075904571 0.22484525 0.13500927 -0.1321408 -515.81958 0 1423976 -515.81958 -515.81958 -1.4555244e-05 -4.0144123e-05 -7.7744741e-05 7.4223132e-05 -515.81958 0 Loop time of 0.759101 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 = -515.81903686 -515.819575411 -515.819575411 Force two-norm initial, final = 0.603267 6.9072e-07 Force max component initial, final = 0.373552 1.50297e-07 Final line search alpha, max atom move = 1 1.50297e-07 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64784 | 0.64784 | 0.64784 | 0.0 | 85.34 Neigh | 0.038165 | 0.038165 | 0.038165 | 0.0 | 5.03 Comm | 0.018965 | 0.018965 | 0.018965 | 0.0 | 2.50 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.07 Other | | 0.05352 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27917 ave 27917 max 27917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27917 Ave neighs/atom = 240.664 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 : 1423976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423976 -515.74615 -515.74615 152.50766 -344.09888 381.1745 420.44734 -515.74615 0 1424000 -515.74669 -515.74669 7.2226224 11.820895 9.5833864 0.26358583 -515.74669 0 1424100 -515.74673 -515.74673 6.939971 11.185647 7.3889613 2.2453046 -515.74673 0 1424200 -515.74673 -515.74673 -0.3897579 1.3643409 -2.3847172 -0.1488974 -515.74673 0 1424300 -515.74673 -515.74673 -0.2227553 -1.1286074 0.51476717 -0.054425718 -515.74673 0 1424400 -515.74673 -515.74673 0.083959367 0.043775145 0.29781098 -0.089708024 -515.74673 0 1424500 -515.74673 -515.74673 0.020960635 0.0035129782 0.025768222 0.033600705 -515.74673 0 1424600 -515.74673 -515.74673 0.00012160969 -1.0408328e-05 0.0018557313 -0.0014804939 -515.74673 0 1424638 -515.74673 -515.74673 0.00011464011 0.00033467971 0.0012769849 -0.0012677442 -515.74673 0 Loop time of 1.15808 on 1 procs for 662 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.746146203 -515.746732539 -515.746732539 Force two-norm initial, final = 0.534326 1.90446e-06 Force max component initial, final = 0.332016 1.00838e-06 Final line search alpha, max atom move = 1 1.00838e-06 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0072 | 1.0072 | 1.0072 | 0.0 | 86.97 Neigh | 0.037861 | 0.037861 | 0.037861 | 0.0 | 3.27 Comm | 0.028005 | 0.028005 | 0.028005 | 0.0 | 2.42 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.02 Modify | 0.00075865 | 0.00075865 | 0.00075865 | 0.0 | 0.07 Other | | 0.08404 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27941 ave 27941 max 27941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27941 Ave neighs/atom = 240.871 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 : 1424638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424638 -515.68105 -515.68105 174.16009 -203.89759 296.25801 430.11984 -515.68105 0 1424700 -515.68158 -515.68158 -3.8037701 -0.9315077 -0.029570249 -10.450232 -515.68158 0 1424800 -515.68159 -515.68159 0.18056734 0.4907969 1.5138878 -1.4629827 -515.68159 0 1424900 -515.68159 -515.68159 0.19132243 -0.094901683 0.82813357 -0.1592646 -515.68159 0 1425000 -515.68159 -515.68159 -0.048477542 -0.092402302 -0.012291381 -0.040738943 -515.68159 0 1425050 -515.68159 -515.68159 0.0086095499 0.0097431581 0.0092281752 0.0068573165 -515.68159 0 Loop time of 0.713084 on 1 procs for 412 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 = -515.681051585 -515.681592079 -515.681592079 Force two-norm initial, final = 0.453282 1.19809e-05 Force max component initial, final = 0.339688 7.69636e-06 Final line search alpha, max atom move = 1 7.69636e-06 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6221 | 0.6221 | 0.6221 | 0.0 | 87.24 Neigh | 0.02196 | 0.02196 | 0.02196 | 0.0 | 3.08 Comm | 0.017213 | 0.017213 | 0.017213 | 0.0 | 2.41 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.07 Other | | 0.05124 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27947 ave 27947 max 27947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27947 Ave neighs/atom = 240.922 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 : 1425050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425050 -515.62955 -515.62955 167.908 -94.695302 200.12631 398.29298 -515.62955 0 1425100 -515.62994 -515.62994 -0.77652807 10.649309 -5.4554017 -7.5234918 -515.62994 0 1425200 -515.62995 -515.62995 0.14394371 0.16959697 0.061124713 0.20110944 -515.62995 0 1425300 -515.62995 -515.62995 0.00016407019 0.076913049 -0.092608013 0.016187175 -515.62995 0 1425388 -515.62995 -515.62995 9.2110431e-05 0.00024804121 0.00020076397 -0.00017247389 -515.62995 0 Loop time of 0.613437 on 1 procs for 338 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.629547628 -515.629951086 -515.629951086 Force two-norm initial, final = 0.368449 3.36603e-07 Force max component initial, final = 0.31459 1.95946e-07 Final line search alpha, max atom move = 1 1.95946e-07 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5235 | 0.5235 | 0.5235 | 0.0 | 85.34 Neigh | 0.029599 | 0.029599 | 0.029599 | 0.0 | 4.83 Comm | 0.015406 | 0.015406 | 0.015406 | 0.0 | 2.51 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.07 Other | | 0.04445 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 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 : 1425388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425388 -515.59551 -515.59551 130.24145 -34.594608 96.427175 328.89179 -515.59551 0 1425400 -515.59567 -515.59567 -86.546577 -14.730425 -164.3931 -80.516204 -515.59567 0 1425500 -515.59573 -515.59573 2.3954961 1.1369221 1.6554707 4.3940955 -515.59573 0 1425600 -515.59573 -515.59573 -0.04807166 -0.040860304 -0.057136461 -0.046218216 -515.59573 0 1425700 -515.59573 -515.59573 -0.00054117274 -0.0020710718 -0.00093696195 0.0013845155 -515.59573 0 1425800 -515.59573 -515.59573 5.3762965e-08 -5.0982924e-07 -4.4701225e-07 1.1181304e-06 -515.59573 0 1425835 -515.59573 -515.59573 -1.1259742e-07 4.8439459e-08 -3.8860401e-07 2.3722912e-09 -515.59573 0 Loop time of 0.797846 on 1 procs for 447 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.595507156 -515.595731184 -515.595731184 Force two-norm initial, final = 0.277012 3.10745e-10 Force max component initial, final = 0.259804 3.07004e-10 Final line search alpha, max atom move = 1 3.07004e-10 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69698 | 0.69698 | 0.69698 | 0.0 | 87.36 Neigh | 0.021757 | 0.021757 | 0.021757 | 0.0 | 2.73 Comm | 0.019286 | 0.019286 | 0.019286 | 0.0 | 2.42 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.06 Other | | 0.05918 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27915 ave 27915 max 27915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27915 Ave neighs/atom = 240.647 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 : 1425835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425835 -515.58088 -515.58088 71.380446 -7.6696523 -9.6828852 231.49388 -515.58088 0 1425900 -515.58096 -515.58096 -0.5779993 -2.1208225 -0.62250601 1.0093306 -515.58096 0 1426000 -515.58096 -515.58096 -0.16341491 -0.14959293 0.37958186 -0.72023365 -515.58096 0 1426100 -515.58096 -515.58096 0.0016734768 0.0025001918 0.0014937661 0.0010264724 -515.58096 0 1426200 -515.58096 -515.58096 1.5823468e-07 3.1771672e-07 5.9606681e-07 -4.390795e-07 -515.58096 0 1426270 -515.58096 -515.58096 -8.3830541e-09 -1.8843702e-08 -3.3791402e-09 -2.9263204e-09 -515.58096 0 Loop time of 0.747384 on 1 procs for 435 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.580882621 -515.580963609 -515.580963609 Force two-norm initial, final = 0.184699 2.31366e-11 Force max component initial, final = 0.182883 1.48875e-11 Final line search alpha, max atom move = 1 1.48875e-11 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66139 | 0.66139 | 0.66139 | 0.0 | 88.49 Neigh | 0.013377 | 0.013377 | 0.013377 | 0.0 | 1.79 Comm | 0.017611 | 0.017611 | 0.017611 | 0.0 | 2.36 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.07 Other | | 0.05441 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27913 ave 27913 max 27913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27913 Ave neighs/atom = 240.629 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 : 1426270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426270 -515.58577 -515.58577 5.1992099 11.680707 -113.68527 117.60219 -515.58577 0 1426300 -515.5858 -515.5858 -6.7804637 -7.8650542 -11.090811 -1.3855255 -515.5858 0 1426400 -515.58581 -515.58581 0.095562825 0.12504248 0.18446604 -0.022820041 -515.58581 0 1426500 -515.58581 -515.58581 -0.0061638895 -0.007779627 0.015860322 -0.026572364 -515.58581 0 1426551 -515.58581 -515.58581 0.0021639516 0.012061673 0.00068230617 -0.0062521241 -515.58581 0 Loop time of 0.486579 on 1 procs for 281 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.585771059 -515.585805531 -515.585805531 Force two-norm initial, final = 0.132564 1.27935e-05 Force max component initial, final = 0.0929119 9.52932e-06 Final line search alpha, max atom move = 1 9.52932e-06 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43362 | 0.43362 | 0.43362 | 0.0 | 89.12 Neigh | 0.0051649 | 0.0051649 | 0.0051649 | 0.0 | 1.06 Comm | 0.011492 | 0.011492 | 0.011492 | 0.0 | 2.36 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.06 Other | | 0.03591 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27925 ave 27925 max 27925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27925 Ave neighs/atom = 240.733 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 : 1426551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426551 -515.60863 -515.60863 -52.41467 53.066422 -211.76369 1.4532581 -515.60863 0 1426600 -515.60873 -515.60873 -0.22160703 -0.5097056 -0.40875429 0.25363879 -515.60873 0 1426700 -515.60873 -515.60873 0.20768123 -0.1132237 0.32005624 0.41621116 -515.60873 0 1426800 -515.60873 -515.60873 0.013296671 0.049542262 -0.0020753006 -0.0075769496 -515.60873 0 1426895 -515.60873 -515.60873 -0.0031574634 0.0028449769 -0.013395846 0.0010784794 -515.60873 0 Loop time of 0.597341 on 1 procs for 344 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.60863325 -515.608727147 -515.608727147 Force two-norm initial, final = 0.180998 1.18897e-05 Force max component initial, final = 0.167305 1.05839e-05 Final line search alpha, max atom move = 1 1.05839e-05 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53279 | 0.53279 | 0.53279 | 0.0 | 89.19 Neigh | 0.0051057 | 0.0051057 | 0.0051057 | 0.0 | 0.85 Comm | 0.014187 | 0.014187 | 0.014187 | 0.0 | 2.38 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.07 Other | | 0.04477 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5519 ave 5519 max 5519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27967 ave 27967 max 27967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27967 Ave neighs/atom = 241.095 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1426895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426895 -515.64652 -515.64652 -87.307179 139.19915 -300.70606 -100.41463 -515.64652 0 1426900 -515.6467 -515.6467 -40.982841 -42.99453 -48.120315 -31.833678 -515.6467 0 1427000 -515.64674 -515.64674 -0.34016391 -0.96517222 0.57963818 -0.63495768 -515.64674 0 1427100 -515.64674 -515.64674 -0.14030171 -0.27195497 -0.0017341705 -0.14721599 -515.64674 0 1427200 -515.64674 -515.64674 -0.074828096 -0.13807024 -0.0090375732 -0.07737647 -515.64674 0 1427300 -515.64674 -515.64674 -0.0031918478 -0.011897668 -0.013090736 0.015412862 -515.64674 0 1427352 -515.64674 -515.64674 -1.6027272e-05 -1.8250588e-05 -1.2945636e-05 -1.6885593e-05 -515.64674 0 Loop time of 0.753468 on 1 procs for 457 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.646522102 -515.64673613 -515.64673613 Force two-norm initial, final = 0.284041 5.59204e-08 Force max component initial, final = 0.237566 1.44165e-08 Final line search alpha, max atom move = 1 1.44165e-08 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67768 | 0.67768 | 0.67768 | 0.0 | 89.94 Neigh | 0.0035942 | 0.0035942 | 0.0035942 | 0.0 | 0.48 Comm | 0.017115 | 0.017115 | 0.017115 | 0.0 | 2.27 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.07 Other | | 0.05443 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27985 ave 27985 max 27985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27985 Ave neighs/atom = 241.25 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 : 1427352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427352 -515.69501 -515.69501 -98.946951 257.15758 -378.84868 -175.14976 -515.69501 0 1427400 -515.69533 -515.69533 6.3715793 5.0951485 0.68307225 13.336517 -515.69533 0 1427500 -515.69534 -515.69534 -2.5992611 -2.8530519 -3.6525593 -1.2921721 -515.69534 0 1427600 -515.69534 -515.69534 -0.29637974 -0.30993955 -1.0256703 0.44647062 -515.69534 0 1427700 -515.69534 -515.69534 -0.043512981 -0.11297987 -0.24124963 0.22369056 -515.69534 0 1427744 -515.69534 -515.69534 -0.00065819196 -0.0032628373 -0.0019182501 0.0032065115 -515.69534 0 Loop time of 0.670148 on 1 procs for 392 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.695007787 -515.695336601 -515.695336601 Force two-norm initial, final = 0.397254 5.00212e-06 Force max component initial, final = 0.299281 2.57702e-06 Final line search alpha, max atom move = 1 2.57702e-06 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5884 | 0.5884 | 0.5884 | 0.0 | 87.80 Neigh | 0.018019 | 0.018019 | 0.018019 | 0.0 | 2.69 Comm | 0.016001 | 0.016001 | 0.016001 | 0.0 | 2.39 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.06 Other | | 0.04718 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28010 ave 28010 max 28010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28010 Ave neighs/atom = 241.466 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 : 1427744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427744 -515.74787 -515.74787 -94.614243 374.72308 -444.05639 -214.50942 -515.74787 0 1427800 -515.74825 -515.74825 5.1976044 5.701057 1.7989399 8.0928162 -515.74825 0 1427900 -515.74826 -515.74826 0.075327528 -1.383288 2.2669932 -0.65772262 -515.74826 0 1428000 -515.74826 -515.74826 0.13055899 -0.46858959 0.41647854 0.44378803 -515.74826 0 1428068 -515.74826 -515.74826 0.0017014512 0.0026656645 0.0003649972 0.0020736919 -515.74826 0 Loop time of 0.591463 on 1 procs for 324 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.747873256 -515.748256909 -515.748256909 Force two-norm initial, final = 0.497359 1.30648e-05 Force max component initial, final = 0.350766 2.86375e-06 Final line search alpha, max atom move = 1 2.86375e-06 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50877 | 0.50877 | 0.50877 | 0.0 | 86.02 Neigh | 0.025114 | 0.025114 | 0.025114 | 0.0 | 4.25 Comm | 0.01505 | 0.01505 | 0.01505 | 0.0 | 2.54 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.06 Other | | 0.04205 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28022 ave 28022 max 28022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28022 Ave neighs/atom = 241.569 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 : 1428068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428068 -515.7972 -515.7972 -76.777653 473.0544 -492.51265 -210.87472 -515.7972 0 1428100 -515.79751 -515.79751 13.543077 12.816606 32.346463 -4.5338384 -515.79751 0 1428200 -515.79755 -515.79755 0.13633028 -0.29734049 0.11968816 0.58664317 -515.79755 0 1428300 -515.79755 -515.79755 0.017963027 0.021746595 0.044101785 -0.011959299 -515.79755 0 1428400 -515.79755 -515.79755 0.035482333 0.01522954 0.14170186 -0.050484398 -515.79755 0 1428500 -515.79755 -515.79755 -6.4958768e-06 7.4603245e-06 4.4494647e-06 -3.139742e-05 -515.79755 0 1428600 -515.79755 -515.79755 -1.0515018e-06 -1.2070771e-06 -1.1278129e-06 -8.1961549e-07 -515.79755 0 1428689 -515.79755 -515.79755 1.2776077e-08 -1.618636e-09 1.7203113e-08 2.2743753e-08 -515.79755 0 Loop time of 1.11119 on 1 procs for 621 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.797196125 -515.797545979 -515.797545979 Force two-norm initial, final = 0.569938 2.75193e-11 Force max component initial, final = 0.389012 1.79646e-11 Final line search alpha, max atom move = 1 1.79646e-11 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96525 | 0.96525 | 0.96525 | 0.0 | 86.87 Neigh | 0.038753 | 0.038753 | 0.038753 | 0.0 | 3.49 Comm | 0.026739 | 0.026739 | 0.026739 | 0.0 | 2.41 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 0.07 Other | | 0.0795 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28022 ave 28022 max 28022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28022 Ave neighs/atom = 241.569 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 : 1428689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428689 -515.83393 -515.83393 -47.704089 537.83848 -520.23869 -160.71206 -515.83393 0 1428700 -515.83415 -515.83415 -6.1404558 -3.2382912 -14.064436 -1.1186397 -515.83415 0 1428800 -515.83417 -515.83417 5.0572326 2.9056646 6.7663446 5.4996887 -515.83417 0 1428900 -515.83417 -515.83417 0.011607299 0.0098824166 0.011728035 0.013211446 -515.83417 0 1429000 -515.83417 -515.83417 0.00080351 0.00081153482 0.0004782045 0.0011207907 -515.83417 0 1429100 -515.83417 -515.83417 3.8669397e-07 1.7458354e-06 -2.948589e-06 2.3628355e-06 -515.83417 0 1429200 -515.83417 -515.83417 1.0793307e-08 1.082429e-08 1.6765492e-10 2.1387978e-08 -515.83417 0 1429213 -515.83417 -515.83417 -7.2213928e-09 2.727797e-10 -2.3506692e-08 1.5697339e-09 -515.83417 0 Loop time of 0.904484 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 = -515.833926616 -515.834171773 -515.834171773 Force two-norm initial, final = 0.60698 2.02329e-11 Force max component initial, final = 0.424784 1.85694e-11 Final line search alpha, max atom move = 1 1.85694e-11 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80817 | 0.80817 | 0.80817 | 0.0 | 89.35 Neigh | 0.007571 | 0.007571 | 0.007571 | 0.0 | 0.84 Comm | 0.020997 | 0.020997 | 0.020997 | 0.0 | 2.32 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.07 Other | | 0.06693 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28034 ave 28034 max 28034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28034 Ave neighs/atom = 241.672 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 : 1429213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429213 -515.84878 -515.84878 -10.88879 557.19941 -524.05878 -65.806996 -515.84878 0 1429300 -515.84891 -515.84891 -0.82189043 -1.2271473 -1.7929504 0.55442644 -515.84891 0 1429400 -515.84891 -515.84891 0.10302754 -0.14583157 0.38059869 0.074315503 -515.84891 0 1429500 -515.84891 -515.84891 0.06543172 0.27682846 -0.086937416 0.0064041156 -515.84891 0 1429600 -515.84891 -515.84891 0.0028820329 -0.0034292683 -0.000373405 0.012448772 -515.84891 0 1429700 -515.84891 -515.84891 0.00058405439 0.0014293652 0.00038627054 -6.3472607e-05 -515.84891 0 1429800 -515.84891 -515.84891 8.8576003e-07 1.345318e-06 1.5424622e-06 -2.3050012e-07 -515.84891 0 1429868 -515.84891 -515.84891 -1.7713154e-08 -4.5221474e-08 3.2764751e-08 -4.0682738e-08 -515.84891 0 Loop time of 1.10924 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 = -515.848775536 -515.84891416 -515.84891416 Force two-norm initial, final = 0.606743 1.46853e-10 Force max component initial, final = 0.440057 3.57039e-11 Final line search alpha, max atom move = 1 3.57039e-11 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99029 | 0.99029 | 0.99029 | 0.0 | 89.28 Neigh | 0.012123 | 0.012123 | 0.012123 | 0.0 | 1.09 Comm | 0.025714 | 0.025714 | 0.025714 | 0.0 | 2.32 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00080156 | 0.00080156 | 0.00080156 | 0.0 | 0.07 Other | | 0.08017 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28040 ave 28040 max 28040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28040 Ave neighs/atom = 241.724 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 : 1429868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429868 -515.8333 -515.8333 30.031421 525.03232 -502.3394 67.401347 -515.8333 0 1429900 -515.83343 -515.83343 8.3713677 3.3862434 2.169461 19.558399 -515.83343 0 1430000 -515.83343 -515.83343 1.6833929 0.76886619 2.2552321 2.0260803 -515.83343 0 1430100 -515.83343 -515.83343 1.1659445 1.257492 2.0322148 0.20812667 -515.83343 0 1430200 -515.83343 -515.83343 0.29893465 0.37754931 0.2899661 0.22928853 -515.83343 0 1430300 -515.83343 -515.83343 -0.65982606 -1.5775775 0.2723609 -0.67426162 -515.83343 0 1430400 -515.83343 -515.83343 0.0079266504 0.048033797 -0.020886962 -0.0033668837 -515.83343 0 1430493 -515.83343 -515.83343 -5.0892988e-05 0.00014975167 5.5227936e-05 -0.00035765857 -515.83343 0 Loop time of 1.07123 on 1 procs for 625 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.833295974 -515.833433162 -515.833433162 Force two-norm initial, final = 0.577089 3.21866e-07 Force max component initial, final = 0.414647 2.82462e-07 Final line search alpha, max atom move = 1 2.82462e-07 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96029 | 0.96029 | 0.96029 | 0.0 | 89.64 Neigh | 0.0071995 | 0.0071995 | 0.0071995 | 0.0 | 0.67 Comm | 0.024543 | 0.024543 | 0.024543 | 0.0 | 2.29 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.07 Other | | 0.07833 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28029 ave 28029 max 28029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28029 Ave neighs/atom = 241.629 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 : 1430493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430493 -515.78101 -515.78101 72.270319 443.23385 -455.54541 229.12251 -515.78101 0 1430500 -515.78128 -515.78128 -39.250983 -19.579373 -57.066248 -41.107328 -515.78128 0 1430600 -515.78137 -515.78137 0.50516959 0.54043443 -0.14485738 1.1199317 -515.78137 0 1430700 -515.78137 -515.78137 -0.56531108 -0.75576964 -0.758064 -0.18209959 -515.78137 0 1430800 -515.78137 -515.78137 -0.003197048 0.012736378 -0.005271761 -0.017055761 -515.78137 0 1430900 -515.78137 -515.78137 0.00027798787 0.00070932989 -0.0052630305 0.0053876642 -515.78137 0 1430945 -515.78137 -515.78137 -0.00081036446 -0.00091184588 -0.00080409815 -0.00071514937 -515.78137 0 Loop time of 0.809951 on 1 procs for 452 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.781005589 -515.781366033 -515.781366033 Force two-norm initial, final = 0.539748 1.11525e-06 Force max component initial, final = 0.359777 7.20057e-07 Final line search alpha, max atom move = 1 7.20057e-07 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71617 | 0.71617 | 0.71617 | 0.0 | 88.42 Neigh | 0.014774 | 0.014774 | 0.014774 | 0.0 | 1.82 Comm | 0.019009 | 0.019009 | 0.019009 | 0.0 | 2.35 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.01 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.07 Other | | 0.05933 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28025 ave 28025 max 28025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28025 Ave neighs/atom = 241.595 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 : 1430945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430945 -515.68837 -515.68837 114.51847 322.18089 -386.49374 407.86826 -515.68837 0 1431000 -515.68924 -515.68924 28.704463 47.207007 0.040392905 38.865989 -515.68924 0 1431100 -515.68928 -515.68928 -4.1479773 -3.4406387 -5.400635 -3.6026581 -515.68928 0 1431200 -515.68929 -515.68929 -0.054918696 0.1485548 0.029649608 -0.3429605 -515.68929 0 1431300 -515.68929 -515.68929 0.13428523 0.13462721 0.13119487 0.13703361 -515.68929 0 1431400 -515.68929 -515.68929 0.0020958942 0.0023079102 0.0026256741 0.0013540984 -515.68929 0 1431453 -515.68929 -515.68929 -2.5612333e-05 -5.4488163e-05 3.3593402e-05 -5.5942238e-05 -515.68929 0 Loop time of 0.927992 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 = -515.688374578 -515.689285714 -515.689285714 Force two-norm initial, final = 0.530166 6.74239e-08 Force max component initial, final = 0.322143 4.41816e-08 Final line search alpha, max atom move = 1 4.41816e-08 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78086 | 0.78086 | 0.78086 | 0.0 | 84.14 Neigh | 0.058357 | 0.058357 | 0.058357 | 0.0 | 6.29 Comm | 0.023621 | 0.023621 | 0.023621 | 0.0 | 2.55 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.06 Other | | 0.06447 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28014 ave 28014 max 28014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28014 Ave neighs/atom = 241.5 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 : 1431453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431453 -515.55552 -515.55552 157.24949 179.53831 -300.19872 592.40888 -515.55552 0 1431500 -515.55728 -515.55728 -12.62075 68.548574 -30.633777 -75.777047 -515.55728 0 1431600 -515.55737 -515.55737 -0.29596095 -0.44409172 -0.16148956 -0.28230157 -515.55737 0 1431700 -515.55737 -515.55737 -0.1368517 -0.3345181 -0.5741121 0.49807511 -515.55737 0 1431800 -515.55737 -515.55737 -0.037865331 -0.027193286 0.0085932893 -0.094995997 -515.55737 0 1431900 -515.55737 -515.55737 1.7171628e-05 9.3526736e-05 0.00043915443 -0.00048116628 -515.55737 0 1432000 -515.55737 -515.55737 2.1104272e-06 2.0175849e-06 2.1080323e-06 2.2056644e-06 -515.55737 0 1432097 -515.55737 -515.55737 -4.7752181e-09 -9.9416615e-09 -4.3644187e-09 -1.9574038e-11 -515.55737 0 Loop time of 1.13226 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 = -515.555519209 -515.557368601 -515.557368601 Force two-norm initial, final = 0.578651 1.16468e-11 Force max component initial, final = 0.467948 7.85415e-12 Final line search alpha, max atom move = 1 7.85415e-12 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96457 | 0.96457 | 0.96457 | 0.0 | 85.19 Neigh | 0.060207 | 0.060207 | 0.060207 | 0.0 | 5.32 Comm | 0.028232 | 0.028232 | 0.028232 | 0.0 | 2.49 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00081301 | 0.00081301 | 0.00081301 | 0.0 | 0.07 Other | | 0.07827 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28008 ave 28008 max 28008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28008 Ave neighs/atom = 241.448 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 : 1432097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432097 -515.38649 -515.38649 202.80821 37.87719 -203.35049 773.89794 -515.38649 0 1432100 -515.38753 -515.38753 202.39042 -729.52393 -101.00411 1437.6993 -515.38753 0 1432200 -515.38967 -515.38967 -2.8089699 -2.9796843 -6.9736824 1.526457 -515.38967 0 1432300 -515.38967 -515.38967 -1.4426509 0.44905461 -1.793836 -2.9831712 -515.38967 0 1432400 -515.38967 -515.38967 0.28228503 -0.059637768 0.45100512 0.45548775 -515.38967 0 1432500 -515.38967 -515.38967 0.0015484458 0.0098492912 -0.0053252391 0.00012128524 -515.38967 0 1432600 -515.38967 -515.38967 0.00072160778 0.00075688694 0.00078138227 0.00062655413 -515.38967 0 1432700 -515.38967 -515.38967 4.0483057e-06 -8.4781127e-06 3.2304377e-06 1.7392592e-05 -515.38967 0 1432800 -515.38967 -515.38967 8.2496662e-09 9.8947132e-09 -3.2397139e-09 1.8093999e-08 -515.38967 0 1432822 -515.38967 -515.38967 -2.4549429e-09 -7.3525793e-09 -6.3341373e-09 6.3218878e-09 -515.38967 0 Loop time of 1.26915 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 = -515.386491666 -515.389671531 -515.389671531 Force two-norm initial, final = 0.682867 1.73429e-11 Force max component initial, final = 0.611407 5.81058e-12 Final line search alpha, max atom move = 1 5.81058e-12 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.104 | 1.104 | 1.104 | 0.0 | 86.98 Neigh | 0.042453 | 0.042453 | 0.042453 | 0.0 | 3.34 Comm | 0.030703 | 0.030703 | 0.030703 | 0.0 | 2.42 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 0.07 Other | | 0.09096 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28004 ave 28004 max 28004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28004 Ave neighs/atom = 241.414 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 : 1432822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432822 -515.18915 -515.18915 255.54857 -78.06091 -103.66171 948.36833 -515.18915 0 1432900 -515.19396 -515.19396 -7.4939136 -10.324167 -8.1698383 -3.9877356 -515.19396 0 1433000 -515.19401 -515.19401 -0.078642254 0.38309984 0.57351649 -1.1925431 -515.19401 0 1433100 -515.19401 -515.19401 0.20934108 0.20344908 0.42337236 0.0012018151 -515.19401 0 1433128 -515.19401 -515.19401 0.0033870198 -0.037798583 0.015360519 0.032599124 -515.19401 0 Loop time of 0.548351 on 1 procs for 306 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.189145234 -515.194009779 -515.194009779 Force two-norm initial, final = 0.816931 4.17392e-05 Force max component initial, final = 0.749417 2.98831e-05 Final line search alpha, max atom move = 1 2.98831e-05 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45277 | 0.45277 | 0.45277 | 0.0 | 82.57 Neigh | 0.044004 | 0.044004 | 0.044004 | 0.0 | 8.02 Comm | 0.014376 | 0.014376 | 0.014376 | 0.0 | 2.62 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.06 Other | | 0.03678 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27988 ave 27988 max 27988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27988 Ave neighs/atom = 241.276 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 : 1433128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433128 -514.97467 -514.97467 318.98785 -146.41404 -10.701621 1114.0792 -514.97467 0 1433200 -514.98144 -514.98144 -9.717622 84.240276 -121.06641 7.6732715 -514.98144 0 1433300 -514.98149 -514.98149 1.0611145 -0.36274431 0.04632372 3.4997642 -514.98149 0 1433400 -514.98149 -514.98149 1.5550061 -0.35773076 0.88299598 4.139753 -514.98149 0 1433500 -514.98149 -514.98149 -0.012246136 0.3929587 0.20123475 -0.63093185 -514.98149 0 1433600 -514.9815 -514.9815 0.58856074 0.94634182 0.35486218 0.46447823 -514.9815 0 1433700 -514.9815 -514.9815 0.00093500066 -0.0012125383 -0.0034007102 0.0074182505 -514.9815 0 1433705 -514.9815 -514.9815 -0.002235843 -0.0022579899 -0.0025265567 -0.0019229823 -514.9815 0 Loop time of 1.04943 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 = -514.974670381 -514.981495022 -514.981495022 Force two-norm initial, final = 0.955264 3.40937e-06 Force max component initial, final = 0.880643 1.9978e-06 Final line search alpha, max atom move = 1 1.9978e-06 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89775 | 0.89775 | 0.89775 | 0.0 | 85.55 Neigh | 0.050652 | 0.050652 | 0.050652 | 0.0 | 4.83 Comm | 0.025887 | 0.025887 | 0.025887 | 0.0 | 2.47 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.07 Other | | 0.07428 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27984 ave 27984 max 27984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27984 Ave neighs/atom = 241.241 Neighbor list builds = 73 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1433705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433705 -514.75669 -514.75669 389.31047 -155.6351 66.800649 1256.7659 -514.75669 0 1433800 -514.76545 -514.76545 21.682618 39.417908 35.533848 -9.9039027 -514.76545 0 1433900 -514.76553 -514.76553 -4.3459712 -2.8487133 -9.980914 -0.20828616 -514.76553 0 1434000 -514.76553 -514.76553 -1.6533325 0.60493211 -3.5938517 -1.9710778 -514.76553 0 1434100 -514.76553 -514.76553 0.95155048 1.1986904 0.44313401 1.2128271 -514.76553 0 1434200 -514.76553 -514.76553 -0.028211426 0.12685986 -0.21749913 0.0060049872 -514.76553 0 1434300 -514.76553 -514.76553 -0.00055462148 0.00073438858 -0.0019765408 -0.00042171222 -514.76553 0 1434340 -514.76553 -514.76553 -0.0009305443 -0.0035261652 0.0031593174 -0.0024247851 -514.76553 0 Loop time of 1.14418 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 = -514.756687998 -514.765529366 -514.765529366 Force two-norm initial, final = 1.07275 5.27598e-06 Force max component initial, final = 0.993861 2.79066e-06 Final line search alpha, max atom move = 1 2.79066e-06 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97152 | 0.97152 | 0.97152 | 0.0 | 84.91 Neigh | 0.062754 | 0.062754 | 0.062754 | 0.0 | 5.48 Comm | 0.028782 | 0.028782 | 0.028782 | 0.0 | 2.52 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00079131 | 0.00079131 | 0.00079131 | 0.0 | 0.07 Other | | 0.08018 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27924 ave 27924 max 27924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27924 Ave neighs/atom = 240.724 Neighbor list builds = 89 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1434340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434340 -514.54944 -514.54944 452.76073 -111.10637 123.2398 1346.1488 -514.54944 0 1434400 -514.55945 -514.55945 82.425421 50.743674 97.174213 99.358377 -514.55945 0 1434500 -514.55989 -514.55989 5.3541953 -0.45518215 5.6889615 10.828807 -514.55989 0 1434600 -514.55991 -514.55991 0.23078862 -0.12149633 1.7881893 -0.97432712 -514.55991 0 1434700 -514.55991 -514.55991 0.015886663 -0.053704691 0.231398 -0.13003332 -514.55991 0 1434772 -514.55991 -514.55991 0.035091815 0.032026953 0.045024313 0.02822418 -514.55991 0 Loop time of 0.823119 on 1 procs for 432 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.549439656 -514.559908426 -514.559908426 Force two-norm initial, final = 1.14278 4.92543e-05 Force max component initial, final = 1.06515 3.56452e-05 Final line search alpha, max atom move = 1 3.56452e-05 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68223 | 0.68223 | 0.68223 | 0.0 | 82.88 Neigh | 0.062002 | 0.062002 | 0.062002 | 0.0 | 7.53 Comm | 0.021276 | 0.021276 | 0.021276 | 0.0 | 2.58 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.06 Other | | 0.057 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27896 ave 27896 max 27896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27896 Ave neighs/atom = 240.483 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 : 1434772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434772 -514.36532 -514.36532 497.24757 -26.686662 157.12948 1361.2999 -514.36532 0 1434800 -514.37505 -514.37505 -23.733366 -22.614401 -14.239469 -34.346228 -514.37505 0 1434900 -514.37652 -514.37652 20.887737 29.586936 14.613444 18.462831 -514.37652 0 1435000 -514.37656 -514.37656 -7.3264279 -7.5910908 -5.9815883 -8.4066045 -514.37656 0 1435100 -514.37657 -514.37657 -1.3996767 -1.8916852 -1.274138 -1.0332067 -514.37657 0 1435200 -514.37657 -514.37657 2.1295963 1.4434761 2.2705091 2.6748037 -514.37657 0 1435300 -514.37657 -514.37657 0.24917499 0.14669147 0.54062214 0.06021136 -514.37657 0 1435400 -514.37657 -514.37657 0.016819022 -0.00068861807 0.064633935 -0.01348825 -514.37657 0 1435500 -514.37657 -514.37657 0.0047736868 0.0042179368 0.0052423318 0.0048607919 -514.37657 0 1435575 -514.37657 -514.37657 -3.1510757e-06 -2.8570656e-06 4.5841115e-07 -7.0545726e-06 -514.37657 0 Loop time of 1.42322 on 1 procs for 803 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.365320982 -514.376566507 -514.376566507 Force two-norm initial, final = 1.15124 1.60098e-08 Force max component initial, final = 1.07791 5.58645e-09 Final line search alpha, max atom move = 1 5.58645e-09 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2273 | 1.2273 | 1.2273 | 0.0 | 86.23 Neigh | 0.057575 | 0.057575 | 0.057575 | 0.0 | 4.05 Comm | 0.035015 | 0.035015 | 0.035015 | 0.0 | 2.46 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00096345 | 0.00096345 | 0.00096345 | 0.0 | 0.07 Other | | 0.1022 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27866 ave 27866 max 27866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27866 Ave neighs/atom = 240.224 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 : 1435575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435575 -514.21301 -514.21301 518.94323 83.158926 172.56051 1301.1103 -514.21301 0 1435600 -514.22175 -514.22175 -27.655126 -49.416306 -77.060186 43.511113 -514.22175 0 1435700 -514.22391 -514.22391 -7.4710112 -20.690721 -19.448834 17.726522 -514.22391 0 1435800 -514.22394 -514.22394 2.343576 5.029581 1.9314942 0.069652904 -514.22394 0 1435900 -514.22394 -514.22394 -0.17934636 0.22031954 0.059694046 -0.81805265 -514.22394 0 1436000 -514.22394 -514.22394 0.26833513 0.16422522 0.28990042 0.35087975 -514.22394 0 1436100 -514.22394 -514.22394 -0.0070161298 0.10491428 0.025172445 -0.15113511 -514.22394 0 1436200 -514.22394 -514.22394 -0.0038932409 -0.0046236107 -0.0026322178 -0.0044238943 -514.22394 0 1436300 -514.22394 -514.22394 -3.0039315e-05 1.8484115e-05 -8.0639413e-05 -2.7962648e-05 -514.22394 0 1436321 -514.22394 -514.22394 -5.0165633e-06 -0.001035383 -0.0010084793 0.0020288126 -514.22394 0 Loop time of 1.3574 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 = -514.213007774 -514.223942682 -514.223942682 Force two-norm initial, final = 1.10136 2.05825e-06 Force max component initial, final = 1.03112 1.60804e-06 Final line search alpha, max atom move = 1 1.60804e-06 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1401 | 1.1401 | 1.1401 | 0.0 | 83.99 Neigh | 0.085582 | 0.085582 | 0.085582 | 0.0 | 6.30 Comm | 0.03513 | 0.03513 | 0.03513 | 0.0 | 2.59 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.00091004 | 0.00091004 | 0.00091004 | 0.0 | 0.07 Other | | 0.09551 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27797 ave 27797 max 27797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27797 Ave neighs/atom = 239.629 Neighbor list builds = 123 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 : 1436321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436321 -514.09663 -514.09663 510.68646 191.20239 170.99816 1169.8588 -514.09663 0 1436400 -514.10576 -514.10576 37.521053 20.498031 27.778351 64.286776 -514.10576 0 1436500 -514.10608 -514.10608 -12.396084 -6.943638 -9.1005819 -21.144033 -514.10608 0 1436600 -514.10608 -514.10608 -0.18320145 -3.9436653 0.70905111 2.6850099 -514.10608 0 1436700 -514.10608 -514.10608 0.20028421 -0.055834389 0.39274362 0.2639434 -514.10608 0 1436800 -514.10609 -514.10609 0.16690913 0.16070702 0.34957354 -0.0095531742 -514.10609 0 1436900 -514.10609 -514.10609 0.019649043 0.0071152024 0.029398302 0.022433624 -514.10609 0 1437000 -514.10609 -514.10609 0.0074057493 -0.01146739 0.0025084939 0.031176144 -514.10609 0 1437100 -514.10609 -514.10609 0.0027159152 0.0029073119 0.001719249 0.0035211847 -514.10609 0 1437200 -514.10609 -514.10609 -4.0456374e-08 -6.0808931e-08 9.377825e-08 -1.5433844e-07 -514.10609 0 1437246 -514.10609 -514.10609 7.0302792e-11 -9.1966963e-10 -3.8110961e-09 4.9416742e-09 -514.10609 0 Loop time of 1.62432 on 1 procs for 925 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.096629369 -514.106085139 -514.106085139 Force two-norm initial, final = 0.999488 1.38408e-11 Force max component initial, final = 0.92797 3.92054e-12 Final line search alpha, max atom move = 1 3.92054e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3903 | 1.3903 | 1.3903 | 0.0 | 85.59 Neigh | 0.076907 | 0.076907 | 0.076907 | 0.0 | 4.73 Comm | 0.040628 | 0.040628 | 0.040628 | 0.0 | 2.50 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.01 Modify | 0.0011108 | 0.0011108 | 0.0011108 | 0.0 | 0.07 Other | | 0.1152 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27753 ave 27753 max 27753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27753 Ave neighs/atom = 239.25 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 : 1437246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437246 -514.01546 -514.01546 465.2367 267.75622 152.51732 975.43656 -514.01546 0 1437300 -514.02204 -514.02204 156.36409 114.17231 179.26973 175.65025 -514.02204 0 1437400 -514.02247 -514.02247 -1.205749 3.4123844 3.3018538 -10.331485 -514.02247 0 1437500 -514.02247 -514.02247 -5.7023248 -6.5450708 -5.2510434 -5.3108601 -514.02247 0 1437600 -514.02247 -514.02247 0.74485567 1.3578817 0.91914039 -0.042455049 -514.02247 0 1437700 -514.02247 -514.02247 0.22434097 0.34749952 -0.070063988 0.39558737 -514.02247 0 1437800 -514.02247 -514.02247 0.10515421 0.046039657 0.18774829 0.081674676 -514.02247 0 1437900 -514.02247 -514.02247 0.06998493 0.019082659 0.14577812 0.04509401 -514.02247 0 1438000 -514.02247 -514.02247 -1.2075583e-05 8.0522939e-05 8.1129074e-05 -0.00019787876 -514.02247 0 1438061 -514.02247 -514.02247 3.5813597e-06 -2.0479461e-05 -1.9417895e-05 5.0641435e-05 -514.02247 0 Loop time of 1.44732 on 1 procs for 815 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.015459411 -514.022474316 -514.022474316 Force two-norm initial, final = 0.850314 4.63509e-08 Force max component initial, final = 0.774486 4.02155e-08 Final line search alpha, max atom move = 1 4.02155e-08 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2475 | 1.2475 | 1.2475 | 0.0 | 86.19 Neigh | 0.057156 | 0.057156 | 0.057156 | 0.0 | 3.95 Comm | 0.035854 | 0.035854 | 0.035854 | 0.0 | 2.48 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00094652 | 0.00094652 | 0.00094652 | 0.0 | 0.07 Other | | 0.1057 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27723 ave 27723 max 27723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27723 Ave neighs/atom = 238.991 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 : 1438061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438061 -513.96489 -513.96489 375.48012 277.98737 117.57008 730.88291 -513.96489 0 1438100 -513.9682 -513.9682 3.2949926 54.83983 -42.384294 -2.5705578 -513.9682 0 1438200 -513.969 -513.969 14.028169 -9.5662202 50.775318 0.87540757 -513.969 0 1438300 -513.96905 -513.96905 -0.087516428 1.0484318 -3.1126955 1.8017144 -513.96905 0 1438400 -513.96905 -513.96905 -0.25360729 -1.04528 2.0638571 -1.779399 -513.96905 0 1438500 -513.96905 -513.96905 0.05027261 0.23832581 -0.28185369 0.19434571 -513.96905 0 1438600 -513.96905 -513.96905 0.010343154 0.012223792 0.013530011 0.0052756583 -513.96905 0 1438700 -513.96905 -513.96905 0.00077853772 0.0012446332 0.0011994529 -0.00010847293 -513.96905 0 1438798 -513.96905 -513.96905 5.8219378e-05 5.970642e-05 5.7868033e-05 5.7083683e-05 -513.96905 0 Loop time of 1.32153 on 1 procs for 737 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.964886439 -513.969049855 -513.969049855 Force two-norm initial, final = 0.654711 8.30564e-08 Force max component initial, final = 0.580827 4.74771e-08 Final line search alpha, max atom move = 1 4.74771e-08 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1007 | 1.1007 | 1.1007 | 0.0 | 83.29 Neigh | 0.09386 | 0.09386 | 0.09386 | 0.0 | 7.10 Comm | 0.034349 | 0.034349 | 0.034349 | 0.0 | 2.60 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.06 Other | | 0.09162 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27691 ave 27691 max 27691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27691 Ave neighs/atom = 238.716 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 : 1438798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438798 -513.93859 -513.93859 242.59009 209.04674 69.547831 449.17569 -513.93859 0 1438800 -513.93863 -513.93863 2.3129541 32.349397 79.77274 -105.18327 -513.93863 0 1438900 -513.9402 -513.9402 13.655537 29.696687 12.311957 -1.0420332 -513.9402 0 1439000 -513.94024 -513.94024 -1.5147914 2.5922946 -0.91383051 -6.2228383 -513.94024 0 1439100 -513.94025 -513.94025 -2.5882346 -3.1600637 -1.8895552 -2.7150849 -513.94025 0 1439200 -513.94025 -513.94025 -0.064488986 -0.082941156 -0.27794084 0.16741504 -513.94025 0 1439300 -513.94025 -513.94025 -0.00024748658 -0.0036865684 0.0048731296 -0.0019290209 -513.94025 0 1439381 -513.94025 -513.94025 5.9279934e-05 -1.0342631e-05 4.215167e-05 0.00014603076 -513.94025 0 Loop time of 1.06685 on 1 procs for 583 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.938592603 -513.940248825 -513.940248825 Force two-norm initial, final = 0.413128 5.70581e-07 Force max component initial, final = 0.357213 1.71503e-07 Final line search alpha, max atom move = 1 1.71503e-07 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88058 | 0.88058 | 0.88058 | 0.0 | 82.54 Neigh | 0.082587 | 0.082587 | 0.082587 | 0.0 | 7.74 Comm | 0.028728 | 0.028728 | 0.028728 | 0.0 | 2.69 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.06 Other | | 0.07414 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27677 ave 27677 max 27677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27677 Ave neighs/atom = 238.595 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 : 1439381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439381 -513.93132 -513.93132 81.534836 83.080174 14.277805 147.24653 -513.93132 0 1439400 -513.93147 -513.93147 -30.120661 -31.272672 -29.418759 -29.670554 -513.93147 0 1439500 -513.93154 -513.93154 0.41225991 -2.8156284 2.7141629 1.3382453 -513.93154 0 1439600 -513.93155 -513.93155 2.290393 1.1655902 3.2691444 2.4364445 -513.93155 0 1439700 -513.93155 -513.93155 -0.024937575 -0.29741646 0.11174102 0.11086272 -513.93155 0 1439790 -513.93155 -513.93155 -0.0030641087 -0.0031209912 -0.0025772047 -0.0034941301 -513.93155 0 Loop time of 0.703104 on 1 procs for 409 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 = -513.931317137 -513.931546307 -513.931546307 Force two-norm initial, final = 0.140939 6.10263e-06 Force max component initial, final = 0.117154 2.78012e-06 Final line search alpha, max atom move = 1 2.78012e-06 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60775 | 0.60775 | 0.60775 | 0.0 | 86.44 Neigh | 0.026869 | 0.026869 | 0.026869 | 0.0 | 3.82 Comm | 0.017306 | 0.017306 | 0.017306 | 0.0 | 2.46 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.07 Other | | 0.05063 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27663 ave 27663 max 27663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27663 Ave neighs/atom = 238.474 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 : 1439790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439790 -513.941 -513.941 -88.767005 -64.761039 -42.983092 -158.55688 -513.941 0 1439800 -513.94113 -513.94113 -8.7239481 -17.47605 -16.377698 7.6819045 -513.94113 0 1439900 -513.94125 -513.94125 15.72649 27.091991 8.428534 11.658945 -513.94125 0 1440000 -513.94126 -513.94126 0.48444481 3.1174501 0.10484948 -1.7689652 -513.94126 0 1440100 -513.94126 -513.94126 -0.57043842 -3.3869325 1.8516456 -0.17602842 -513.94126 0 1440200 -513.94126 -513.94126 0.028008085 -0.55276366 0.029053848 0.60773407 -513.94126 0 1440300 -513.94126 -513.94126 0.0030998915 0.012840625 -0.00095808585 -0.0025828649 -513.94126 0 1440400 -513.94126 -513.94126 4.118022e-05 1.0915981e-05 -3.2100811e-05 0.00014472549 -513.94126 0 1440500 -513.94126 -513.94126 9.5279879e-07 3.0397279e-07 2.1818688e-07 2.3362367e-06 -513.94126 0 1440600 -513.94126 -513.94126 -5.8517726e-08 -6.6676431e-08 -5.5693352e-08 -5.3183396e-08 -513.94126 0 1440632 -513.94126 -513.94126 8.7638065e-09 7.6780633e-09 3.8387591e-09 1.4774597e-08 -513.94126 0 Loop time of 1.4207 on 1 procs for 842 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.940999851 -513.941262301 -513.941262301 Force two-norm initial, final = 0.146931 2.50487e-11 Force max component initial, final = 0.126172 1.17566e-11 Final line search alpha, max atom move = 1 1.17566e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2276 | 1.2276 | 1.2276 | 0.0 | 86.41 Neigh | 0.056032 | 0.056032 | 0.056032 | 0.0 | 3.94 Comm | 0.035016 | 0.035016 | 0.035016 | 0.0 | 2.46 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.02 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.06 Other | | 0.1009 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27681 ave 27681 max 27681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27681 Ave neighs/atom = 238.629 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 : 1440632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440632 -513.96941 -513.96941 -250.6751 -197.31847 -98.29918 -456.40766 -513.96941 0 1440700 -513.97102 -513.97102 -26.128433 -13.269719 -29.346424 -35.769156 -513.97102 0 1440800 -513.97116 -513.97116 -15.939561 -12.374436 -18.471436 -16.972811 -513.97116 0 1440900 -513.97117 -513.97117 0.65460925 1.353266 -0.30114917 0.91171096 -513.97117 0 1441000 -513.97117 -513.97117 0.21699422 0.48905684 -0.68138236 0.84330816 -513.97117 0 1441100 -513.97117 -513.97117 0.0033076394 -0.15120198 -0.49128318 0.65240808 -513.97117 0 1441200 -513.97117 -513.97117 -0.023674751 -0.076188001 -0.014506489 0.019670237 -513.97117 0 1441300 -513.97117 -513.97117 -0.0024839689 -0.0013881811 -0.0033119816 -0.0027517441 -513.97117 0 1441400 -513.97117 -513.97117 -8.4537333e-05 -8.6975137e-05 -8.4989032e-05 -8.164783e-05 -513.97117 0 1441483 -513.97117 -513.97117 -1.5432805e-08 -1.8792829e-08 -9.3478528e-09 -1.8157732e-08 -513.97117 0 Loop time of 1.45608 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 = -513.969412581 -513.971165946 -513.971165946 Force two-norm initial, final = 0.418346 3.28124e-11 Force max component initial, final = 0.363127 1.49459e-11 Final line search alpha, max atom move = 1 1.49459e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2598 | 1.2598 | 1.2598 | 0.0 | 86.52 Neigh | 0.053596 | 0.053596 | 0.053596 | 0.0 | 3.68 Comm | 0.03603 | 0.03603 | 0.03603 | 0.0 | 2.47 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.00098753 | 0.00098753 | 0.00098753 | 0.0 | 0.07 Other | | 0.1055 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27689 ave 27689 max 27689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27689 Ave neighs/atom = 238.698 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 : 1441483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441483 -514.02154 -514.02154 -387.44685 -279.86082 -147.63036 -734.84936 -514.02154 0 1441500 -514.02413 -514.02413 -16.909751 -78.750325 -47.867189 75.888261 -514.02413 0 1441600 -514.02583 -514.02583 19.828666 28.877975 12.975133 17.632889 -514.02583 0 1441700 -514.02587 -514.02587 12.73116 18.924599 7.5869891 11.681892 -514.02587 0 1441800 -514.02588 -514.02588 0.087009621 -0.22661004 2.2923556 -1.8047167 -514.02588 0 1441900 -514.02588 -514.02588 1.4567566 2.1517957 0.34066097 1.8778131 -514.02588 0 1442000 -514.02588 -514.02588 0.43069341 0.027770132 0.80434001 0.45997008 -514.02588 0 1442100 -514.02588 -514.02588 0.53329569 1.0495978 0.084196964 0.46609227 -514.02588 0 1442200 -514.02588 -514.02588 -0.0006914183 -0.10814117 0.097490247 0.0085766659 -514.02588 0 1442300 -514.02588 -514.02588 4.1891721e-05 -3.2321854e-05 -0.00086744548 0.0010254425 -514.02588 0 1442329 -514.02588 -514.02588 -0.00016482926 -0.00012455142 -0.0002536097 -0.00011632665 -514.02588 0 Loop time of 1.61212 on 1 procs for 846 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.021535314 -514.025879479 -514.025879479 Force two-norm initial, final = 0.661155 3.06071e-07 Force max component initial, final = 0.584383 2.01543e-07 Final line search alpha, max atom move = 1 2.01543e-07 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3412 | 1.3412 | 1.3412 | 0.0 | 83.19 Neigh | 0.11394 | 0.11394 | 0.11394 | 0.0 | 7.07 Comm | 0.041572 | 0.041572 | 0.041572 | 0.0 | 2.58 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.01 Modify | 0.0010612 | 0.0010612 | 0.0010612 | 0.0 | 0.07 Other | | 0.1142 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27714 ave 27714 max 27714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27714 Ave neighs/atom = 238.914 Neighbor list builds = 155 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1442329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442329 -514.10378 -514.10378 -489.63612 -295.06429 -185.90751 -987.93657 -514.10378 0 1442400 -514.11073 -514.11073 -136.82859 -182.09805 -191.60394 -36.783779 -514.11073 0 1442500 -514.1112 -514.1112 0.491305 4.197126 4.3724966 -7.0957077 -514.1112 0 1442600 -514.1112 -514.1112 -1.3544437 -1.3958944 -2.1111267 -0.55631012 -514.1112 0 1442700 -514.1112 -514.1112 -1.2174217 -1.0743422 -1.0876015 -1.4903214 -514.1112 0 1442800 -514.1112 -514.1112 -0.0054628216 -0.061693119 0.02898858 0.016316075 -514.1112 0 1442900 -514.1112 -514.1112 -0.0040406129 -0.0013167244 -0.0026029816 -0.0082021326 -514.1112 0 1442904 -514.1112 -514.1112 -0.0011551931 -0.00058411267 -0.0010070151 -0.0018744515 -514.1112 0 Loop time of 1.03895 on 1 procs for 575 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.10377834 -514.111199673 -514.111199673 Force two-norm initial, final = 0.86783 1.96905e-06 Force max component initial, final = 0.785073 1.4893e-06 Final line search alpha, max atom move = 1 1.4893e-06 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88552 | 0.88552 | 0.88552 | 0.0 | 85.23 Neigh | 0.051697 | 0.051697 | 0.051697 | 0.0 | 4.98 Comm | 0.026364 | 0.026364 | 0.026364 | 0.0 | 2.54 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.07 Other | | 0.07453 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27747 ave 27747 max 27747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27747 Ave neighs/atom = 239.198 Neighbor list builds = 73 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1442904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442904 -514.22162 -514.22162 -561.01285 -253.58102 -207.90986 -1221.5477 -514.22162 0 1443000 -514.23181 -514.23181 11.933846 22.631017 9.6894891 3.4810327 -514.23181 0 1443100 -514.23202 -514.23202 0.78613028 5.5392238 -4.5814795 1.4006465 -514.23202 0 1443200 -514.23202 -514.23202 0.060255475 -0.0024587114 0.16420908 0.019016054 -514.23202 0 1443300 -514.23202 -514.23202 0.011672255 0.013158642 0.00031230742 0.021545816 -514.23202 0 1443350 -514.23202 -514.23202 0.0018757457 0.0029421438 0.002753254 -6.8160691e-05 -514.23202 0 Loop time of 0.807969 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 = -514.221616624 -514.232022397 -514.232022397 Force two-norm initial, final = 1.04938 1.66228e-05 Force max component initial, final = 0.969831 3.56555e-06 Final line search alpha, max atom move = 1 3.56555e-06 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66842 | 0.66842 | 0.66842 | 0.0 | 82.73 Neigh | 0.062133 | 0.062133 | 0.062133 | 0.0 | 7.69 Comm | 0.021292 | 0.021292 | 0.021292 | 0.0 | 2.64 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.07 Other | | 0.05551 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27807 ave 27807 max 27807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27807 Ave neighs/atom = 239.716 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 : 1443350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443350 -514.3778 -514.3778 -602.66902 -174.95175 -212.09359 -1420.9617 -514.3778 0 1443400 -514.38946 -514.38946 -21.959398 -140.49032 171.44227 -96.830148 -514.38946 0 1443500 -514.39038 -514.39038 -8.1329639 0.15662835 -12.50443 -12.051091 -514.39038 0 1443600 -514.39038 -514.39038 1.15851 1.1585939 -1.1306286 3.4475648 -514.39038 0 1443700 -514.39038 -514.39038 3.2290344 3.8120225 5.1993756 0.67570501 -514.39038 0 1443800 -514.39038 -514.39038 0.022023983 -0.062387168 0.2835133 -0.15505419 -514.39038 0 1443900 -514.39038 -514.39038 -0.022014297 -0.020322762 -0.032412821 -0.013307309 -514.39038 0 1444000 -514.39038 -514.39038 -0.0029802998 0.013696189 -0.0094570149 -0.013180074 -514.39038 0 1444100 -514.39038 -514.39038 2.0940194e-05 2.1115687e-05 2.1544363e-05 2.0160533e-05 -514.39038 0 1444143 -514.39038 -514.39038 1.116566e-06 -2.7475426e-07 1.26212e-05 -8.9967473e-06 -514.39038 0 Loop time of 1.38642 on 1 procs for 793 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.377795338 -514.390384624 -514.390384624 Force two-norm initial, final = 1.20156 1.23898e-08 Force max component initial, final = 1.12702 1.00017e-08 Final line search alpha, max atom move = 1 1.00017e-08 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1848 | 1.1848 | 1.1848 | 0.0 | 85.46 Neigh | 0.066801 | 0.066801 | 0.066801 | 0.0 | 4.82 Comm | 0.034749 | 0.034749 | 0.034749 | 0.0 | 2.51 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.02 Modify | 0.0008986 | 0.0008986 | 0.0008986 | 0.0 | 0.06 Other | | 0.09891 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27865 ave 27865 max 27865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27865 Ave neighs/atom = 240.216 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 : 1444143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444143 -514.57027 -514.57027 -607.84997 -75.072885 -195.88937 -1552.5877 -514.57027 0 1444200 -514.58218 -514.58218 -6.7821444 -33.887399 -61.330761 74.871727 -514.58218 0 1444300 -514.58358 -514.58358 7.6740314 13.57526 12.25867 -2.8118359 -514.58358 0 1444400 -514.58359 -514.58359 2.7859703 3.1121823 2.9735785 2.27215 -514.58359 0 1444500 -514.58359 -514.58359 -5.8731596 -5.3681396 -1.9989876 -10.252352 -514.58359 0 1444600 -514.58359 -514.58359 -0.25387423 -0.50673558 0.53923348 -0.79412058 -514.58359 0 1444700 -514.58359 -514.58359 0.079577755 -0.038834247 -0.10645294 0.38402046 -514.58359 0 1444800 -514.58359 -514.58359 -0.16739558 -0.037081435 -0.166083 -0.29902231 -514.58359 0 1444900 -514.58359 -514.58359 0.0028047045 0.0063274187 0.00074374725 0.0013429476 -514.58359 0 1444989 -514.58359 -514.58359 -2.1406998e-06 -1.6721726e-05 -1.4351286e-05 2.4650913e-05 -514.58359 0 Loop time of 1.48576 on 1 procs for 846 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.570269896 -514.583594926 -514.583594926 Force two-norm initial, final = 1.30107 5.88759e-08 Force max component initial, final = 1.23018 1.95307e-08 Final line search alpha, max atom move = 1 1.95307e-08 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2627 | 1.2627 | 1.2627 | 0.0 | 84.98 Neigh | 0.07949 | 0.07949 | 0.07949 | 0.0 | 5.35 Comm | 0.037446 | 0.037446 | 0.037446 | 0.0 | 2.52 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.0012128 | 0.0012128 | 0.0012128 | 0.0 | 0.08 Other | | 0.1048 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27886 ave 27886 max 27886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27886 Ave neighs/atom = 240.397 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 : 1444989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444989 -514.79108 -514.79108 -578.04896 19.646001 -158.94658 -1594.8463 -514.79108 0 1445000 -514.79968 -514.79968 -105.06467 -83.35033 -252.02852 20.184823 -514.79968 0 1445100 -514.80354 -514.80354 51.081486 -38.963102 88.053115 104.15444 -514.80354 0 1445200 -514.80362 -514.80362 -2.324135 1.9440357 -2.5761145 -6.3403262 -514.80362 0 1445300 -514.80363 -514.80363 0.31503342 -2.155927 -0.65741213 3.7584394 -514.80363 0 1445400 -514.80363 -514.80363 -0.43135637 -0.72573924 -0.11977857 -0.4485513 -514.80363 0 1445500 -514.80363 -514.80363 -4.2221113e-05 -0.00024749637 -0.00020899805 0.00032983108 -514.80363 0 1445600 -514.80363 -514.80363 -1.3738096e-07 -2.4372854e-07 -2.3836014e-07 6.9945802e-08 -514.80363 0 1445700 -514.80363 -514.80363 -8.6879892e-09 -1.8982146e-08 3.8498573e-09 -1.0931679e-08 -514.80363 0 1445719 -514.80363 -514.80363 -4.1649749e-09 -3.9399539e-09 -5.430497e-09 -3.1244738e-09 -514.80363 0 Loop time of 1.26608 on 1 procs for 730 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.791083721 -514.803626218 -514.803626218 Force two-norm initial, final = 1.33167 6.45133e-12 Force max component initial, final = 1.2625 4.29612e-12 Final line search alpha, max atom move = 1 4.29612e-12 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0651 | 1.0651 | 1.0651 | 0.0 | 84.12 Neigh | 0.079757 | 0.079757 | 0.079757 | 0.0 | 6.30 Comm | 0.032998 | 0.032998 | 0.032998 | 0.0 | 2.61 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.07 Other | | 0.0872 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27934 ave 27934 max 27934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27934 Ave neighs/atom = 240.81 Neighbor list builds = 114 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 : 1445719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445719 -515.02737 -515.02737 -516.08208 90.30259 -97.485895 -1541.0629 -515.02737 0 1445800 -515.0377 -515.0377 -47.028007 8.3909228 -85.62504 -63.849906 -515.0377 0 1445900 -515.03798 -515.03798 5.5759933 11.211715 4.2445042 1.2717607 -515.03798 0 1446000 -515.03798 -515.03798 0.47270231 1.2086099 0.1821561 0.027340953 -515.03798 0 1446100 -515.03798 -515.03798 0.082093184 0.065264947 0.11392954 0.067085067 -515.03798 0 1446200 -515.03798 -515.03798 7.6970387e-07 -3.8091843e-06 -3.1767549e-06 9.2950508e-06 -515.03798 0 1446288 -515.03798 -515.03798 -8.7288069e-09 1.3631421e-07 2.8395284e-07 -4.4645347e-07 -515.03798 0 Loop time of 1.02702 on 1 procs for 569 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.027367132 -515.037981392 -515.037981392 Force two-norm initial, final = 1.28618 4.45401e-10 Force max component initial, final = 1.21897 3.53172e-10 Final line search alpha, max atom move = 1 3.53172e-10 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85799 | 0.85799 | 0.85799 | 0.0 | 83.54 Neigh | 0.069834 | 0.069834 | 0.069834 | 0.0 | 6.80 Comm | 0.026738 | 0.026738 | 0.026738 | 0.0 | 2.60 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 0.06 Other | | 0.07166 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27948 ave 27948 max 27948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27948 Ave neighs/atom = 240.931 Neighbor list builds = 98 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1446288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446288 -515.26352 -515.26352 -432.18021 118.38109 -12.479154 -1402.4426 -515.26352 0 1446300 -515.26985 -515.26985 144.9827 212.77135 163.06168 59.115068 -515.26985 0 1446400 -515.27164 -515.27164 -7.2026857 -5.0866268 -10.042591 -6.4788395 -515.27164 0 1446500 -515.27166 -515.27166 2.2606166 1.802481 4.1647764 0.81459244 -515.27166 0 1446600 -515.27166 -515.27166 -0.36841708 0.14587261 -0.20882599 -1.0422979 -515.27166 0 1446700 -515.27166 -515.27166 -0.35436656 -0.29123651 -2.1405282 1.368665 -515.27166 0 1446800 -515.27166 -515.27166 -0.0073035661 -0.0036563058 -0.012080613 -0.0061737793 -515.27166 0 1446801 -515.27166 -515.27166 0.002977297 0.042378759 0.016533161 -0.049980029 -515.27166 0 Loop time of 0.868725 on 1 procs for 513 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.263519161 -515.271658533 -515.271658533 Force two-norm initial, final = 1.17202 5.36768e-05 Force max component initial, final = 1.10865 3.95152e-05 Final line search alpha, max atom move = 1 3.95152e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73839 | 0.73839 | 0.73839 | 0.0 | 85.00 Neigh | 0.047174 | 0.047174 | 0.047174 | 0.0 | 5.43 Comm | 0.022413 | 0.022413 | 0.022413 | 0.0 | 2.58 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.06 Other | | 0.06006 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27960 ave 27960 max 27960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27960 Ave neighs/atom = 241.034 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 : 1446801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446801 -515.48389 -515.48389 -340.49378 92.82739 89.60255 -1203.9113 -515.48389 0 1446900 -515.48954 -515.48954 29.776061 63.856375 17.555936 7.9158726 -515.48954 0 1447000 -515.48957 -515.48957 -3.152901 -5.217308 2.4682857 -6.7096805 -515.48957 0 1447100 -515.48957 -515.48957 -1.1861485 -5.3079845 1.0559409 0.69359817 -515.48957 0 1447200 -515.48957 -515.48957 2.0968301 4.4507895 1.8660116 -0.026310769 -515.48957 0 1447300 -515.48957 -515.48957 0.88508129 0.53127589 0.91626055 1.2077074 -515.48957 0 1447400 -515.48957 -515.48957 0.011523952 -0.060121803 0.35250441 -0.25781075 -515.48957 0 1447500 -515.48957 -515.48957 0.010382089 -0.029309628 -0.0095994607 0.070055354 -515.48957 0 1447577 -515.48957 -515.48957 0.00032664175 -0.00032195564 0.0011142016 0.00018767927 -515.48957 0 Loop time of 1.3424 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 = -515.483894679 -515.489570281 -515.489570281 Force two-norm initial, final = 1.00993 2.01406e-06 Force max component initial, final = 0.95128 8.80128e-07 Final line search alpha, max atom move = 1 8.80128e-07 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.146 | 1.146 | 1.146 | 0.0 | 85.37 Neigh | 0.065753 | 0.065753 | 0.065753 | 0.0 | 4.90 Comm | 0.03411 | 0.03411 | 0.03411 | 0.0 | 2.54 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.0008924 | 0.0008924 | 0.0008924 | 0.0 | 0.07 Other | | 0.09552 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27933 ave 27933 max 27933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27933 Ave neighs/atom = 240.802 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 : 1447577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447577 -515.6751 -515.6751 -254.58922 13.443274 197.39378 -974.6047 -515.6751 0 1447600 -515.67844 -515.67844 -114.51816 -215.62072 3.1189602 -131.05272 -515.67844 0 1447700 -515.67868 -515.67868 -5.1791999 -35.050895 10.696593 8.816702 -515.67868 0 1447800 -515.67869 -515.67869 -3.409455 -3.5542091 -0.96208538 -5.7120704 -515.67869 0 1447900 -515.67869 -515.67869 1.0016178 0.68478014 -0.19111475 2.511188 -515.67869 0 1448000 -515.67869 -515.67869 0.0058999874 0.0041617263 0.010976594 0.002561642 -515.67869 0 1448100 -515.67869 -515.67869 1.3210304e-05 2.7373905e-05 2.0707644e-05 -8.4506383e-06 -515.67869 0 1448200 -515.67869 -515.67869 -1.1194014e-08 1.4476838e-08 2.8119693e-08 -7.6178573e-08 -515.67869 0 1448222 -515.67869 -515.67869 2.0702942e-08 1.9128992e-08 3.3890866e-08 9.0889689e-09 -515.67869 0 Loop time of 1.1297 on 1 procs for 645 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.675103386 -515.678686127 -515.678686127 Force two-norm initial, final = 0.829876 3.19321e-11 Force max component initial, final = 0.769853 2.67637e-11 Final line search alpha, max atom move = 1 2.67637e-11 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97174 | 0.97174 | 0.97174 | 0.0 | 86.02 Neigh | 0.047115 | 0.047115 | 0.047115 | 0.0 | 4.17 Comm | 0.028505 | 0.028505 | 0.028505 | 0.0 | 2.52 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.00074053 | 0.00074053 | 0.00074053 | 0.0 | 0.07 Other | | 0.08143 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27911 ave 27911 max 27911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27911 Ave neighs/atom = 240.612 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 : 1448222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448222 -515.82741 -515.82741 -180.12708 -107.25301 301.01444 -734.14266 -515.82741 0 1448300 -515.82938 -515.82938 -45.260825 -108.55336 -37.925703 10.696587 -515.82938 0 1448400 -515.8294 -515.8294 5.1235327 8.4864386 2.9789323 3.9052273 -515.8294 0 1448500 -515.82941 -515.82941 5.6573671 4.914782 6.2243467 5.8329725 -515.82941 0 1448600 -515.82941 -515.82941 -1.3678368 2.7792291 -0.66024135 -6.2224981 -515.82941 0 1448700 -515.82941 -515.82941 -0.098531581 0.23899854 -0.82143307 0.28683978 -515.82941 0 1448800 -515.82941 -515.82941 0.29424876 0.028812876 0.37188617 0.48204723 -515.82941 0 1448900 -515.82941 -515.82941 -0.048685929 0.068975154 0.03761763 -0.25265057 -515.82941 0 1449000 -515.82941 -515.82941 -0.0046150026 -0.0026620551 0.0096200841 -0.020803037 -515.82941 0 1449100 -515.82941 -515.82941 -1.6502763e-05 -2.2700706e-05 -6.4370206e-06 -2.0370562e-05 -515.82941 0 1449167 -515.82941 -515.82941 -2.2084749e-07 -2.7361988e-07 -2.84054e-07 -1.0486859e-07 -515.82941 0 Loop time of 1.64304 on 1 procs for 945 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.827409735 -515.829408133 -515.829408133 Force two-norm initial, final = 0.66495 3.36619e-10 Force max component initial, final = 0.579791 2.24275e-10 Final line search alpha, max atom move = 1 2.24275e-10 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4204 | 1.4204 | 1.4204 | 0.0 | 86.45 Neigh | 0.060956 | 0.060956 | 0.060956 | 0.0 | 3.71 Comm | 0.040877 | 0.040877 | 0.040877 | 0.0 | 2.49 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.0010905 | 0.0010905 | 0.0010905 | 0.0 | 0.07 Other | | 0.1195 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27898 ave 27898 max 27898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27898 Ave neighs/atom = 240.5 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 : 1449167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449167 -515.93532 -515.93532 -118.17879 -248.7737 392.40679 -498.16947 -515.93532 0 1449200 -515.93621 -515.93621 19.123829 78.210306 -66.228267 45.389447 -515.93621 0 1449300 -515.93626 -515.93626 -0.50729738 2.3085748 -6.9531953 3.1227283 -515.93626 0 1449400 -515.93626 -515.93626 1.9404162 -0.24875681 3.7535931 2.3164123 -515.93626 0 1449500 -515.93626 -515.93626 -0.27467486 0.96003858 -1.3288375 -0.45522565 -515.93626 0 1449600 -515.93626 -515.93626 -0.01716099 -0.016936057 -0.018706345 -0.015840569 -515.93626 0 1449668 -515.93626 -515.93626 -0.0031399665 0.0028409759 0.01895541 -0.031216286 -515.93626 0 Loop time of 0.897446 on 1 procs for 501 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.935315729 -515.936259466 -515.936259466 Force two-norm initial, final = 0.556458 2.90659e-05 Force max component initial, final = 0.39338 2.46525e-05 Final line search alpha, max atom move = 1 2.46525e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76526 | 0.76526 | 0.76526 | 0.0 | 85.27 Neigh | 0.043774 | 0.043774 | 0.043774 | 0.0 | 4.88 Comm | 0.023166 | 0.023166 | 0.023166 | 0.0 | 2.58 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.06 Other | | 0.06452 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27882 ave 27882 max 27882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27882 Ave neighs/atom = 240.362 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 : 1449668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449668 -515.99768 -515.99768 -67.965077 -387.9882 464.51101 -280.41804 -515.99768 0 1449700 -515.99801 -515.99801 16.042642 -10.790107 30.797649 28.120383 -515.99801 0 1449800 -515.99804 -515.99804 -0.83453571 -0.50318737 -4.4910659 2.4906461 -515.99804 0 1449900 -515.99804 -515.99804 4.0089347 5.883262 4.8311188 1.3124232 -515.99804 0 1450000 -515.99804 -515.99804 -0.70268365 -2.2777715 -0.87750163 1.0472221 -515.99804 0 1450100 -515.99804 -515.99804 0.020213043 0.045142026 -0.041941267 0.05743837 -515.99804 0 1450200 -515.99804 -515.99804 0.0019388916 0.0016432893 0.0014026346 0.002770751 -515.99804 0 1450300 -515.99804 -515.99804 7.9907119e-05 2.8925412e-05 9.2468953e-05 0.00011832699 -515.99804 0 1450400 -515.99804 -515.99804 -3.4930446e-07 3.0256612e-07 -1.8469556e-06 4.9647606e-07 -515.99804 0 1450500 -515.99804 -515.99804 3.1819813e-08 3.4756458e-09 7.492013e-08 1.7063662e-08 -515.99804 0 1450507 -515.99804 -515.99804 -2.2678232e-08 -4.6815845e-08 -1.1037474e-08 -1.0181378e-08 -515.99804 0 Loop time of 1.41474 on 1 procs for 839 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.997678763 -515.998039052 -515.998039052 Force two-norm initial, final = 0.533034 4.52202e-11 Force max component initial, final = 0.366774 3.69705e-11 Final line search alpha, max atom move = 1 3.69705e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.245 | 1.245 | 1.245 | 0.0 | 88.00 Neigh | 0.031575 | 0.031575 | 0.031575 | 0.0 | 2.23 Comm | 0.034456 | 0.034456 | 0.034456 | 0.0 | 2.44 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.02 Modify | 0.00094843 | 0.00094843 | 0.00094843 | 0.0 | 0.07 Other | | 0.1025 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27892 ave 27892 max 27892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27892 Ave neighs/atom = 240.448 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 : 1450507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450507 -516.01734 -516.01734 -26.247665 -502.84325 512.91846 -88.818205 -516.01734 0 1450600 -516.01747 -516.01747 -0.75943054 -1.17553 -0.22180609 -0.88095548 -516.01747 0 1450700 -516.01747 -516.01747 -1.3004244 -1.2250936 -0.92020685 -1.7559728 -516.01747 0 1450800 -516.01747 -516.01747 -0.51424534 -0.4216823 -0.92582546 -0.19522824 -516.01747 0 1450900 -516.01747 -516.01747 0.026875129 0.029747366 0.013810797 0.037067224 -516.01747 0 1451000 -516.01747 -516.01747 -0.0037136009 -0.0068429624 0.0063251418 -0.010622982 -516.01747 0 1451100 -516.01747 -516.01747 0.0043405033 0.0037791973 -0.0010756389 0.010317952 -516.01747 0 1451200 -516.01747 -516.01747 -0.00082482333 -0.00074667641 -0.00053996401 -0.0011878296 -516.01747 0 1451268 -516.01747 -516.01747 -2.0644576e-06 2.0830506e-05 -2.6792833e-05 -2.3104586e-07 -516.01747 0 Loop time of 1.26001 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 = -516.01733639 -516.017473136 -516.017473136 Force two-norm initial, final = 0.572182 2.69707e-08 Force max component initial, final = 0.40498 2.11487e-08 Final line search alpha, max atom move = 1 2.11487e-08 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1285 | 1.1285 | 1.1285 | 0.0 | 89.56 Neigh | 0.0075924 | 0.0075924 | 0.0075924 | 0.0 | 0.60 Comm | 0.029496 | 0.029496 | 0.029496 | 0.0 | 2.34 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.0008893 | 0.0008893 | 0.0008893 | 0.0 | 0.07 Other | | 0.09338 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27900 ave 27900 max 27900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27900 Ave neighs/atom = 240.517 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1451268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451268 -516.00035 -516.00035 10.603298 -575.95438 535.45014 72.314139 -516.00035 0 1451300 -516.00049 -516.00049 -5.2861145 -2.4180429 -4.7289406 -8.7113599 -516.00049 0 1451400 -516.00049 -516.00049 -1.7393397 -1.9171635 -2.5909102 -0.70994544 -516.00049 0 1451500 -516.00049 -516.00049 -0.9865681 -0.91497277 -1.5684275 -0.47630403 -516.00049 0 1451600 -516.00049 -516.00049 -0.5275098 -0.40353581 -0.4423019 -0.7366917 -516.00049 0 1451700 -516.00049 -516.00049 -0.027659657 -0.030583734 -0.018595082 -0.033800155 -516.00049 0 1451772 -516.00049 -516.00049 -0.0012289563 -0.0031073236 0.0012594625 -0.0018390078 -516.00049 0 Loop time of 0.830382 on 1 procs for 504 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.000346827 -516.00049344 -516.00049344 Force two-norm initial, final = 0.624014 3.0375e-06 Force max component initial, final = 0.454744 2.4541e-06 Final line search alpha, max atom move = 1 2.4541e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7456 | 0.7456 | 0.7456 | 0.0 | 89.79 Neigh | 0.0032523 | 0.0032523 | 0.0032523 | 0.0 | 0.39 Comm | 0.019324 | 0.019324 | 0.019324 | 0.0 | 2.33 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.07 Other | | 0.06152 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27900 ave 27900 max 27900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27900 Ave neighs/atom = 240.517 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1451772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451772 -516.03317 -516.03317 -31.688297 -8.5919546 56.739568 -143.2125 -516.03317 0 1451800 -516.03325 -516.03325 0.74369125 7.094941 -12.008904 7.1450372 -516.03325 0 1451900 -516.03325 -516.03325 -0.021350715 0.21201187 -0.34615505 0.070091039 -516.03325 0 1452000 -516.03325 -516.03325 0.022600864 0.0020843648 0.047483828 0.0182344 -516.03325 0 1452100 -516.03325 -516.03325 0.00083666041 -0.023593911 0.019397146 0.0067067461 -516.03325 0 1452200 -516.03325 -516.03325 4.5608623e-07 -2.6983351e-05 2.3184897e-05 5.1667126e-06 -516.03325 0 1452274 -516.03325 -516.03325 5.3173267e-09 -2.0571965e-08 3.1403558e-09 3.338359e-08 -516.03325 0 Loop time of 0.814967 on 1 procs for 502 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.033174648 -516.033251198 -516.033251198 Force two-norm initial, final = 0.128962 5.61546e-11 Force max component initial, final = 0.113074 2.6359e-11 Final line search alpha, max atom move = 1 2.6359e-11 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72639 | 0.72639 | 0.72639 | 0.0 | 89.13 Neigh | 0.009181 | 0.009181 | 0.009181 | 0.0 | 1.13 Comm | 0.019287 | 0.019287 | 0.019287 | 0.0 | 2.37 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.07 Other | | 0.05944 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27916 ave 27916 max 27916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27916 Ave neighs/atom = 240.655 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1452274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452274 -515.99319 -515.99319 43.266834 -601.97694 554.11219 177.66525 -515.99319 0 1452300 -515.99342 -515.99342 -13.134103 -44.983279 18.815126 -13.234155 -515.99342 0 1452400 -515.99343 -515.99343 0.09250245 -0.014070592 0.21426508 0.077312863 -515.99343 0 1452500 -515.99343 -515.99343 0.018048967 0.0014865406 0.04132268 0.011337679 -515.99343 0 1452600 -515.99343 -515.99343 0.00087580386 0.001184665 0.00062900827 0.00081373828 -515.99343 0 1452678 -515.99343 -515.99343 -2.397973e-06 -1.7965361e-05 -1.839241e-05 2.9163852e-05 -515.99343 0 Loop time of 0.671973 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 = -515.993186625 -515.993431468 -515.993431468 Force two-norm initial, final = 0.663132 3.07656e-08 Force max component initial, final = 0.475284 2.30252e-08 Final line search alpha, max atom move = 1 2.30252e-08 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59114 | 0.59114 | 0.59114 | 0.0 | 87.97 Neigh | 0.01526 | 0.01526 | 0.01526 | 0.0 | 2.27 Comm | 0.016304 | 0.016304 | 0.016304 | 0.0 | 2.43 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00049257 | 0.00049257 | 0.00049257 | 0.0 | 0.07 Other | | 0.04869 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27900 ave 27900 max 27900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27900 Ave neighs/atom = 240.517 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 : 1452678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452678 -515.9337 -515.9337 77.806203 -567.52344 523.13842 277.80363 -515.9337 0 1452700 -515.93405 -515.93405 -12.21427 -18.466795 -13.266843 -4.9091733 -515.93405 0 1452800 -515.93408 -515.93408 -2.6213012 -6.0750491 4.0027796 -5.7916341 -515.93408 0 1452900 -515.93408 -515.93408 -0.92847441 0.51575139 -2.0121978 -1.2889768 -515.93408 0 1453000 -515.93408 -515.93408 -0.010086138 -0.011182605 0.0021073692 -0.021183179 -515.93408 0 1453100 -515.93408 -515.93408 -0.00062168357 -3.1429768e-05 -0.0018500446 1.6423625e-05 -515.93408 0 1453200 -515.93408 -515.93408 -2.9507819e-08 -1.2674633e-07 -6.200644e-08 1.0022931e-07 -515.93408 0 1453282 -515.93408 -515.93408 1.1159215e-09 1.0861933e-08 -8.6186951e-09 1.1045261e-09 -515.93408 0 Loop time of 0.99136 on 1 procs for 604 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.933696952 -515.93407645 -515.93407645 Force two-norm initial, final = 0.65248 1.39793e-11 Force max component initial, final = 0.448093 8.57894e-12 Final line search alpha, max atom move = 1 8.57894e-12 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86763 | 0.86763 | 0.86763 | 0.0 | 87.52 Neigh | 0.028069 | 0.028069 | 0.028069 | 0.0 | 2.83 Comm | 0.023977 | 0.023977 | 0.023977 | 0.0 | 2.42 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.07 Other | | 0.07086 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27888 ave 27888 max 27888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27888 Ave neighs/atom = 240.414 Neighbor list builds = 42 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1453282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453282 -515.86437 -515.86437 114.31722 -478.84998 468.863 352.93865 -515.86437 0 1453300 -515.86481 -515.86481 9.0832775 76.86082 -50.262985 0.65199771 -515.86481 0 1453400 -515.86486 -515.86486 0.38823488 0.31924408 0.46636829 0.37909227 -515.86486 0 1453500 -515.86486 -515.86486 -0.029957893 0.027720745 0.016386652 -0.13398108 -515.86486 0 1453600 -515.86486 -515.86486 -0.021288632 -0.01180077 -0.037502167 -0.014562958 -515.86486 0 1453700 -515.86486 -515.86486 -0.000199092 -0.00058998772 4.7564581e-05 -5.4852853e-05 -515.86486 0 1453800 -515.86486 -515.86486 -4.8675766e-07 4.7459933e-07 -1.2394237e-06 -6.9544857e-07 -515.86486 0 1453807 -515.86486 -515.86486 1.5851817e-07 9.0974125e-08 6.9600422e-07 -3.1142383e-07 -515.86486 0 Loop time of 0.913438 on 1 procs for 525 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.864370924 -515.864858804 -515.864858804 Force two-norm initial, final = 0.605486 6.13712e-10 Force max component initial, final = 0.378098 5.49497e-10 Final line search alpha, max atom move = 1 5.49497e-10 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80431 | 0.80431 | 0.80431 | 0.0 | 88.05 Neigh | 0.018631 | 0.018631 | 0.018631 | 0.0 | 2.04 Comm | 0.021806 | 0.021806 | 0.021806 | 0.0 | 2.39 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.07 Other | | 0.06792 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27933 ave 27933 max 27933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27933 Ave neighs/atom = 240.802 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 : 1453807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453807 -515.79434 -515.79434 149.09826 -348.96735 395.18393 401.0782 -515.79434 0 1453900 -515.79487 -515.79487 -4.2969544 -0.3413166 -3.3378994 -9.2116473 -515.79487 0 1454000 -515.79487 -515.79487 -2.2983675 0.18460759 -2.0259286 -5.0537816 -515.79487 0 1454100 -515.79487 -515.79487 -0.44505314 -0.79731571 0.22715761 -0.76500132 -515.79487 0 1454200 -515.79487 -515.79487 0.10423884 0.27662613 1.2973178 -1.2612274 -515.79487 0 1454300 -515.79487 -515.79487 0.0037340433 0.0041895312 0.0029762161 0.0040363825 -515.79487 0 1454350 -515.79487 -515.79487 9.3750146e-05 0.00015501175 -0.00080023177 0.00092647046 -515.79487 0 Loop time of 0.896086 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 = -515.794336869 -515.794871201 -515.794871201 Force two-norm initial, final = 0.53244 9.95024e-07 Force max component initial, final = 0.316712 7.3156e-07 Final line search alpha, max atom move = 1 7.3156e-07 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78903 | 0.78903 | 0.78903 | 0.0 | 88.05 Neigh | 0.021151 | 0.021151 | 0.021151 | 0.0 | 2.36 Comm | 0.021389 | 0.021389 | 0.021389 | 0.0 | 2.39 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.07 Other | | 0.06376 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5519 ave 5519 max 5519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27941 ave 27941 max 27941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27941 Ave neighs/atom = 240.871 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 : 1454350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454350 -515.73127 -515.73127 171.75033 -205.46149 306.44973 414.26275 -515.73127 0 1454400 -515.73175 -515.73175 -27.515805 -30.768428 -26.165724 -25.613263 -515.73175 0 1454500 -515.73177 -515.73177 1.0829469 1.7135993 1.4999443 0.035297233 -515.73177 0 1454600 -515.73177 -515.73177 -0.015093137 -0.075263981 0.025083102 0.004901467 -515.73177 0 1454700 -515.73177 -515.73177 -0.0017290566 0.0086733921 -0.0034548731 -0.010405689 -515.73177 0 1454800 -515.73177 -515.73177 -8.7305159e-08 -8.8418843e-07 4.529558e-07 1.6931715e-07 -515.73177 0 1454873 -515.73177 -515.73177 9.3291388e-09 1.0602549e-08 6.0459733e-09 1.1338894e-08 -515.73177 0 Loop time of 0.907739 on 1 procs for 523 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 = -515.731270517 -515.731767396 -515.731767396 Force two-norm initial, final = 0.447913 1.45892e-11 Force max component initial, final = 0.327154 8.9544e-12 Final line search alpha, max atom move = 1 8.9544e-12 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79703 | 0.79703 | 0.79703 | 0.0 | 87.80 Neigh | 0.020634 | 0.020634 | 0.020634 | 0.0 | 2.27 Comm | 0.021832 | 0.021832 | 0.021832 | 0.0 | 2.41 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.07 Other | | 0.06745 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27939 ave 27939 max 27939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27939 Ave neighs/atom = 240.853 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 : 1454873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454873 -515.68097 -515.68097 165.48729 -95.452514 205.69823 386.21617 -515.68097 0 1454900 -515.6813 -515.6813 6.6593554 -4.3877114 5.175748 19.190029 -515.6813 0 1455000 -515.68134 -515.68134 -1.0609908 0.13854592 -2.0134709 -1.3080474 -515.68134 0 1455100 -515.68134 -515.68134 -0.91168955 -0.31158272 -1.35046 -1.073026 -515.68134 0 1455200 -515.68134 -515.68134 -0.40786284 -0.20525006 -0.69370334 -0.32463512 -515.68134 0 1455300 -515.68134 -515.68134 -0.016664077 -0.060883276 0.024675467 -0.013784421 -515.68134 0 1455381 -515.68134 -515.68134 0.0001230045 -0.00077051864 0.0018906748 -0.00075114268 -515.68134 0 Loop time of 0.897576 on 1 procs for 508 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.680968524 -515.681342228 -515.681342228 Force two-norm initial, final = 0.361824 1.91841e-06 Force max component initial, final = 0.30504 1.49341e-06 Final line search alpha, max atom move = 1 1.49341e-06 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78631 | 0.78631 | 0.78631 | 0.0 | 87.60 Neigh | 0.022686 | 0.022686 | 0.022686 | 0.0 | 2.53 Comm | 0.021581 | 0.021581 | 0.021581 | 0.0 | 2.40 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.00063634 | 0.00063634 | 0.00063634 | 0.0 | 0.07 Other | | 0.06617 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27927 ave 27927 max 27927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27927 Ave neighs/atom = 240.75 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 : 1455381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455381 -515.64737 -515.64737 127.38584 -36.061918 97.009383 321.21004 -515.64737 0 1455400 -515.64753 -515.64753 5.2330053 5.3121769 3.9175009 6.4693382 -515.64753 0 1455500 -515.64758 -515.64758 -1.0149277 2.7862978 -3.1485452 -2.6825355 -515.64758 0 1455600 -515.64758 -515.64758 -1.2302832 2.3966529 -4.0950213 -1.9924812 -515.64758 0 1455700 -515.64758 -515.64758 1.4639447 2.2523805 0.38809038 1.7513632 -515.64758 0 1455800 -515.64758 -515.64758 -0.06097474 -0.24685922 -0.063963195 0.12789819 -515.64758 0 1455900 -515.64758 -515.64758 -0.035628012 -0.1768888 0.0918868 -0.021882033 -515.64758 0 1456000 -515.64758 -515.64758 -0.0053589174 -0.019664568 0.012216093 -0.0086282775 -515.64758 0 1456095 -515.64758 -515.64758 0.0035989721 0.0017612209 0.0053828396 0.0036528559 -515.64758 0 Loop time of 1.23105 on 1 procs for 714 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.647369559 -515.647579037 -515.647579037 Force two-norm initial, final = 0.27125 5.33185e-06 Force max component initial, final = 0.253725 4.25234e-06 Final line search alpha, max atom move = 1 4.25234e-06 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.094 | 1.094 | 1.094 | 0.0 | 88.87 Neigh | 0.017051 | 0.017051 | 0.017051 | 0.0 | 1.39 Comm | 0.028752 | 0.028752 | 0.028752 | 0.0 | 2.34 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.07 Other | | 0.09025 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27915 ave 27915 max 27915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27915 Ave neighs/atom = 240.647 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 : 1456095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456095 -515.63247 -515.63247 69.04167 -8.2688439 -14.047113 229.44097 -515.63247 0 1456100 -515.63251 -515.63251 -66.519138 -120.49227 -71.491586 -7.5735624 -515.63251 0 1456200 -515.63255 -515.63255 -0.097774131 -0.10456495 -0.17462477 -0.014132676 -515.63255 0 1456300 -515.63255 -515.63255 -0.0032765239 -0.087940456 0.095908324 -0.017797439 -515.63255 0 1456400 -515.63255 -515.63255 -9.7993938e-05 -0.00020476211 -2.7436569e-05 -6.1783134e-05 -515.63255 0 1456500 -515.63255 -515.63255 2.4035229e-06 3.7424237e-06 1.6941952e-06 1.7739498e-06 -515.63255 0 1456575 -515.63255 -515.63255 4.963224e-08 4.5461987e-08 1.7754949e-08 8.5679783e-08 -515.63255 0 Loop time of 0.826464 on 1 procs for 480 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.63247003 -515.632548361 -515.632548361 Force two-norm initial, final = 0.183218 7.88517e-11 Force max component initial, final = 0.181252 6.76824e-11 Final line search alpha, max atom move = 1 6.76824e-11 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73057 | 0.73057 | 0.73057 | 0.0 | 88.40 Neigh | 0.013988 | 0.013988 | 0.013988 | 0.0 | 1.69 Comm | 0.019737 | 0.019737 | 0.019737 | 0.0 | 2.39 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00057364 | 0.00057364 | 0.00057364 | 0.0 | 0.07 Other | | 0.06146 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27925 ave 27925 max 27925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27925 Ave neighs/atom = 240.733 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 : 1456575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456575 -515.63636 -515.63636 2.9182902 11.766184 -123.08375 120.07244 -515.63636 0 1456600 -515.6364 -515.6364 -7.7342737 -5.6903845 -3.6477476 -13.864689 -515.6364 0 1456700 -515.6364 -515.6364 -0.81929853 -0.026936013 -1.1358832 -1.2950763 -515.6364 0 1456800 -515.6364 -515.6364 -1.1549618 -0.94416346 -2.0932044 -0.42751745 -515.6364 0 1456900 -515.6364 -515.6364 -0.40242678 -0.26705178 -0.84940639 -0.090822168 -515.6364 0 1457000 -515.6364 -515.6364 -0.36638864 -0.33684106 0.088173468 -0.85049833 -515.6364 0 1457100 -515.6364 -515.6364 0.0039566964 0.010588155 -0.024485167 0.025767101 -515.6364 0 1457200 -515.6364 -515.6364 0.015317824 0.09687341 0.05452784 -0.10544778 -515.6364 0 1457300 -515.6364 -515.6364 0.00056230114 0.022705035 0.015802276 -0.036820408 -515.6364 0 1457302 -515.6364 -515.6364 0.0036123259 0.0033788107 0.0035184017 0.0039397651 -515.6364 0 Loop time of 1.24777 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 = -515.636364043 -515.636398712 -515.636398712 Force two-norm initial, final = 0.138924 5.99756e-06 Force max component initial, final = 0.0972379 3.11233e-06 Final line search alpha, max atom move = 1 3.11233e-06 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.117 | 1.117 | 1.117 | 0.0 | 89.52 Neigh | 0.0082774 | 0.0082774 | 0.0082774 | 0.0 | 0.66 Comm | 0.029026 | 0.029026 | 0.029026 | 0.0 | 2.33 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.02 Modify | 0.00088 | 0.00088 | 0.00088 | 0.0 | 0.07 Other | | 0.09238 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27937 ave 27937 max 27937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27937 Ave neighs/atom = 240.836 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 : 1457302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457302 -515.65747 -515.65747 -55.604003 52.774726 -226.15426 6.5675302 -515.65747 0 1457400 -515.65756 -515.65756 -1.1731263 -0.97939361 -1.1780824 -1.3619027 -515.65756 0 1457500 -515.65756 -515.65756 -1.1002337 -1.7032553 -0.88264641 -0.71479948 -515.65756 0 1457600 -515.65756 -515.65756 0.023530053 0.056889985 0.0093850801 0.0043150945 -515.65756 0 1457700 -515.65756 -515.65756 0.031826528 0.043403197 0.032009861 0.020066526 -515.65756 0 1457800 -515.65756 -515.65756 5.9533896e-06 9.5903026e-06 1.7470066e-05 -9.2001999e-06 -515.65756 0 1457829 -515.65756 -515.65756 -4.3426429e-07 -7.7493615e-07 -6.4341374e-07 1.1555701e-07 -515.65756 0 Loop time of 0.892294 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 = -515.657469378 -515.657557779 -515.657557779 Force two-norm initial, final = 0.191104 8.1652e-10 Force max component initial, final = 0.178666 6.1217e-10 Final line search alpha, max atom move = 1 6.1217e-10 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80183 | 0.80183 | 0.80183 | 0.0 | 89.86 Neigh | 0.002764 | 0.002764 | 0.002764 | 0.0 | 0.31 Comm | 0.020789 | 0.020789 | 0.020789 | 0.0 | 2.33 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.07 Other | | 0.06618 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5519 ave 5519 max 5519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27959 ave 27959 max 27959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27959 Ave neighs/atom = 241.026 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 : 1457829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457829 -515.69279 -515.69279 -89.747078 141.77302 -319.2787 -91.735556 -515.69279 0 1457900 -515.69298 -515.69298 1.1215843 0.48929284 -0.014713705 2.8901739 -515.69298 0 1458000 -515.69298 -515.69298 2.1969162 1.4213275 2.2765554 2.8928657 -515.69298 0 1458100 -515.69298 -515.69298 0.067252863 0.31917203 -0.73412889 0.61671546 -515.69298 0 1458200 -515.69298 -515.69298 -0.013551887 -0.11775935 -0.17097997 0.24808366 -515.69298 0 1458300 -515.69298 -515.69298 -0.00038846273 -0.00080916889 0.00046703707 -0.00082325639 -515.69298 0 1458320 -515.69298 -515.69298 -6.6353254e-05 4.517637e-05 -0.00029901729 5.4781161e-05 -515.69298 0 Loop time of 0.840452 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 = -515.69278565 -515.69298286 -515.69298286 Force two-norm initial, final = 0.294671 3.7508e-07 Force max component initial, final = 0.252226 2.36231e-07 Final line search alpha, max atom move = 1 2.36231e-07 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75053 | 0.75053 | 0.75053 | 0.0 | 89.30 Neigh | 0.0091922 | 0.0091922 | 0.0091922 | 0.0 | 1.09 Comm | 0.019395 | 0.019395 | 0.019395 | 0.0 | 2.31 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.07 Other | | 0.06063 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27965 ave 27965 max 27965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27965 Ave neighs/atom = 241.078 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 : 1458320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458320 -515.73786 -515.73786 -99.4854 263.94494 -400.57329 -161.82785 -515.73786 0 1458400 -515.73816 -515.73816 -4.9950805 -8.2966229 -14.673682 7.9850638 -515.73816 0 1458500 -515.73816 -515.73816 1.8122329 2.0803044 0.53545204 2.8209424 -515.73816 0 1458600 -515.73816 -515.73816 -0.27252024 0.033177671 -0.50956649 -0.3411719 -515.73816 0 1458700 -515.73816 -515.73816 -0.024800901 -0.11753684 0.054838946 -0.011704809 -515.73816 0 1458763 -515.73816 -515.73816 0.00019251045 0.0037130151 -0.00054347651 -0.0025920072 -515.73816 0 Loop time of 0.801107 on 1 procs for 443 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.737860825 -515.738159749 -515.738159749 Force two-norm initial, final = 0.408692 4.20206e-06 Force max component initial, final = 0.316427 2.93242e-06 Final line search alpha, max atom move = 1 2.93242e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69992 | 0.69992 | 0.69992 | 0.0 | 87.37 Neigh | 0.022532 | 0.022532 | 0.022532 | 0.0 | 2.81 Comm | 0.019574 | 0.019574 | 0.019574 | 0.0 | 2.44 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.07 Other | | 0.05841 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27994 ave 27994 max 27994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27994 Ave neighs/atom = 241.328 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1458763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458763 -515.78644 -515.78644 -93.80973 383.18615 -468.11475 -196.5006 -515.78644 0 1458800 -515.78677 -515.78677 -8.7735789 -17.355184 10.433024 -19.398577 -515.78677 0 1458900 -515.78679 -515.78679 -1.6880321 -6.1051928 -3.8632603 4.9043568 -515.78679 0 1459000 -515.78679 -515.78679 -0.076583926 0.99864286 -0.76338199 -0.46501264 -515.78679 0 1459100 -515.78679 -515.78679 0.58012583 0.071073256 1.6110865 0.058217784 -515.78679 0 1459200 -515.78679 -515.78679 -0.0042217603 0.068639897 -0.052748125 -0.028557053 -515.78679 0 1459300 -515.78679 -515.78679 4.4426001e-05 0.0012301659 0.0011505618 -0.0022474497 -515.78679 0 1459400 -515.78679 -515.78679 -0.00010555653 -5.4736057e-05 4.0912881e-06 -0.00026602483 -515.78679 0 1459500 -515.78679 -515.78679 -8.3051714e-07 -8.765059e-07 -6.6385292e-07 -9.511926e-07 -515.78679 0 1459549 -515.78679 -515.78679 -1.6549087e-07 -1.4117474e-07 -1.3414582e-07 -2.2115207e-07 -515.78679 0 Loop time of 1.39994 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 = -515.786443199 -515.786787615 -515.786787615 Force two-norm initial, final = 0.509377 2.36241e-10 Force max component initial, final = 0.369753 1.74683e-10 Final line search alpha, max atom move = 1 1.74683e-10 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2267 | 1.2267 | 1.2267 | 0.0 | 87.62 Neigh | 0.037467 | 0.037467 | 0.037467 | 0.0 | 2.68 Comm | 0.033449 | 0.033449 | 0.033449 | 0.0 | 2.39 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.02 Modify | 0.00090432 | 0.00090432 | 0.00090432 | 0.0 | 0.06 Other | | 0.1012 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28026 ave 28026 max 28026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28026 Ave neighs/atom = 241.603 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 : 1459549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459549 -515.8306 -515.8306 -74.746506 481.93791 -517.99178 -188.18565 -515.8306 0 1459600 -515.8309 -515.8309 2.6887408 -1.113884 10.043518 -0.86341141 -515.8309 0 1459700 -515.83091 -515.83091 -2.0353476 -1.799146 0.4300796 -4.7369765 -515.83091 0 1459800 -515.83091 -515.83091 2.0498629 1.5331006 2.2327302 2.3837578 -515.83091 0 1459900 -515.83091 -515.83091 -0.40227036 -0.24616033 -0.44930548 -0.51134525 -515.83091 0 1459967 -515.83091 -515.83091 0.027994102 0.017281522 0.0038394282 0.062861356 -515.83091 0 Loop time of 0.748511 on 1 procs for 418 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.830599125 -515.830908479 -515.830908479 Force two-norm initial, final = 0.582678 8.44742e-05 Force max component initial, final = 0.409119 4.96498e-05 Final line search alpha, max atom move = 1 4.96498e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65197 | 0.65197 | 0.65197 | 0.0 | 87.10 Neigh | 0.02461 | 0.02461 | 0.02461 | 0.0 | 3.29 Comm | 0.017905 | 0.017905 | 0.017905 | 0.0 | 2.39 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.07 Other | | 0.05344 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28038 ave 28038 max 28038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28038 Ave neighs/atom = 241.707 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1459967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459967 -515.86132 -515.86132 -44.624567 545.95821 -546.17458 -133.65733 -515.86132 0 1460000 -515.86153 -515.86153 0.92017402 3.4164546 -1.4551309 0.79919838 -515.86153 0 1460100 -515.86154 -515.86154 -0.4309885 0.80632526 -1.9508036 -0.14848716 -515.86154 0 1460200 -515.86154 -515.86154 -0.70008658 -0.58586082 -0.9071195 -0.60727944 -515.86154 0 1460300 -515.86154 -515.86154 -0.27042866 -0.4407694 0.01562923 -0.38614581 -515.86154 0 1460400 -515.86154 -515.86154 -0.018617936 -0.025647714 -0.012291007 -0.017915087 -515.86154 0 1460500 -515.86154 -515.86154 -9.428186e-05 -8.7176079e-05 -0.00012098683 -7.4682666e-05 -515.86154 0 1460600 -515.86154 -515.86154 -6.5552545e-08 3.0661925e-07 -1.5921138e-07 -3.4406551e-07 -515.86154 0 1460637 -515.86154 -515.86154 -3.7759822e-09 5.2937124e-10 -3.5846418e-09 -8.272676e-09 -515.86154 0 Loop time of 1.14692 on 1 procs for 670 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.861323309 -515.861538422 -515.861538422 Force two-norm initial, final = 0.620804 1.11437e-11 Force max component initial, final = 0.431352 6.53362e-12 Final line search alpha, max atom move = 1 6.53362e-12 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0241 | 1.0241 | 1.0241 | 0.0 | 89.29 Neigh | 0.011682 | 0.011682 | 0.011682 | 0.0 | 1.02 Comm | 0.026639 | 0.026639 | 0.026639 | 0.0 | 2.32 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.07 Other | | 0.08359 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28046 ave 28046 max 28046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28046 Ave neighs/atom = 241.776 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 : 1460637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460637 -515.86944 -515.86944 -7.0193442 563.61189 -549.48515 -35.184775 -515.86944 0 1460700 -515.86957 -515.86957 -0.32663129 0.514453 -5.4706597 3.9763128 -515.86957 0 1460800 -515.86957 -515.86957 -0.31462297 0.043573221 -0.058820814 -0.9286213 -515.86957 0 1460900 -515.86957 -515.86957 -0.023425742 -0.029093735 -0.046517957 0.0053344652 -515.86957 0 1460976 -515.86957 -515.86957 -0.071419952 -0.031679686 -0.071016747 -0.11156342 -515.86957 0 Loop time of 0.599351 on 1 procs for 339 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.86944222 -515.869574726 -515.869574726 Force two-norm initial, final = 0.622448 0.000108694 Force max component initial, final = 0.445106 8.81067e-05 Final line search alpha, max atom move = 1 8.81067e-05 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53454 | 0.53454 | 0.53454 | 0.0 | 89.19 Neigh | 0.0058067 | 0.0058067 | 0.0058067 | 0.0 | 0.97 Comm | 0.014326 | 0.014326 | 0.014326 | 0.0 | 2.39 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.01 Modify | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.07 Other | | 0.04421 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28032 ave 28032 max 28032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28032 Ave neighs/atom = 241.655 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 : 1460976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460976 -515.8467 -515.8467 34.542345 529.31181 -526.36036 100.67559 -515.8467 0 1461000 -515.84686 -515.84686 7.7658065 11.948724 8.9267472 2.4219486 -515.84686 0 1461100 -515.84687 -515.84687 1.7573197 1.6280093 3.1743655 0.46958417 -515.84687 0 1461200 -515.84687 -515.84687 1.302487 0.20975862 1.7580098 1.9396927 -515.84687 0 1461300 -515.84687 -515.84687 0.69495221 0.60682961 1.2251945 0.25283252 -515.84687 0 1461400 -515.84687 -515.84687 -0.068444461 -0.094884303 -0.060055945 -0.050393134 -515.84687 0 1461500 -515.84687 -515.84687 -0.00045691062 0.00060547832 0.00099573967 -0.0029719499 -515.84687 0 1461600 -515.84687 -515.84687 -0.0029643934 -0.0021516459 -0.00099103391 -0.0057505005 -515.84687 0 1461605 -515.84687 -515.84687 0.0010962199 0.0027507294 0.0030743823 -0.002536452 -515.84687 0 Loop time of 1.09792 on 1 procs for 629 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.846699205 -515.846867813 -515.846867813 Force two-norm initial, final = 0.596068 3.83456e-06 Force max component initial, final = 0.418015 2.42865e-06 Final line search alpha, max atom move = 1 2.42865e-06 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9832 | 0.9832 | 0.9832 | 0.0 | 89.55 Neigh | 0.007601 | 0.007601 | 0.007601 | 0.0 | 0.69 Comm | 0.025321 | 0.025321 | 0.025321 | 0.0 | 2.31 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.07 Other | | 0.0809 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28029 ave 28029 max 28029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28029 Ave neighs/atom = 241.629 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 : 1461605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461605 -515.78687 -515.78687 77.590699 445.5919 -477.10562 264.28581 -515.78687 0 1461700 -515.78731 -515.78731 2.2432944 2.5978136 2.4473288 1.6847406 -515.78731 0 1461800 -515.78731 -515.78731 -0.054951065 0.13952097 -0.39043488 0.086060723 -515.78731 0 1461900 -515.78731 -515.78731 0.0089010709 0.026938243 0.015835453 -0.016070482 -515.78731 0 1462000 -515.78731 -515.78731 -0.0051859828 -0.0038142137 -0.0043472149 -0.0073965199 -515.78731 0 1462048 -515.78731 -515.78731 8.316375e-07 -6.1494552e-05 -0.00010873876 0.00017272823 -515.78731 0 Loop time of 0.79584 on 1 procs for 443 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 = -515.786870259 -515.78731199 -515.78731199 Force two-norm initial, final = 0.563579 1.72841e-07 Force max component initial, final = 0.376796 1.36407e-07 Final line search alpha, max atom move = 1 1.36407e-07 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6999 | 0.6999 | 0.6999 | 0.0 | 87.94 Neigh | 0.018474 | 0.018474 | 0.018474 | 0.0 | 2.32 Comm | 0.01891 | 0.01891 | 0.01891 | 0.0 | 2.38 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.07 Other | | 0.05792 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28021 ave 28021 max 28021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28021 Ave neighs/atom = 241.56 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 : 1462048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462048 -515.68674 -515.68674 120.71322 323.22591 -404.86974 443.78348 -515.68674 0 1462100 -515.68776 -515.68776 1.7587389 10.346233 -2.6873379 -2.3826779 -515.68776 0 1462200 -515.68779 -515.68779 2.3583169 -0.65982164 5.3871102 2.3476622 -515.68779 0 1462300 -515.68779 -515.68779 -1.7967107 -3.8002503 -1.5022708 -0.087611035 -515.68779 0 1462400 -515.68779 -515.68779 0.32650733 -0.27284806 0.59577921 0.65659086 -515.68779 0 1462500 -515.68779 -515.68779 -0.052200417 -0.20815781 -0.029046436 0.080603 -515.68779 0 1462600 -515.68779 -515.68779 -0.00047385396 -0.00046778815 -0.00045137321 -0.00050240051 -515.68779 0 1462611 -515.68779 -515.68779 7.1610252e-05 0.00034296972 -0.00024848228 0.00012034332 -515.68779 0 Loop time of 1.03426 on 1 procs for 563 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.686736797 -515.687789236 -515.687789236 Force two-norm initial, final = 0.559011 4.83393e-07 Force max component initial, final = 0.350504 2.70883e-07 Final line search alpha, max atom move = 1 2.70883e-07 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90044 | 0.90044 | 0.90044 | 0.0 | 87.06 Neigh | 0.032643 | 0.032643 | 0.032643 | 0.0 | 3.16 Comm | 0.025059 | 0.025059 | 0.025059 | 0.0 | 2.42 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.01 Modify | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.06 Other | | 0.07531 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28014 ave 28014 max 28014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28014 Ave neighs/atom = 241.5 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 : 1462611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462611 -515.54676 -515.54676 164.50839 180.26036 -314.77684 628.04166 -515.54676 0 1462700 -515.54879 -515.54879 7.0940528 8.9307981 -9.4850876 21.836448 -515.54879 0 1462800 -515.54881 -515.54881 -5.6260685 -8.9658304 -9.0935644 1.1811894 -515.54881 0 1462900 -515.54881 -515.54881 -0.3380173 -2.927948 2.4834419 -0.56954582 -515.54881 0 1463000 -515.54882 -515.54882 0.058323984 -1.4738448 0.10136825 1.5474485 -515.54882 0 1463100 -515.54882 -515.54882 0.0050934477 0.013983897 0.0036594245 -0.0023629782 -515.54882 0 1463200 -515.54882 -515.54882 -0.001523759 -0.0067742419 -0.0083273582 0.010530323 -515.54882 0 1463300 -515.54882 -515.54882 2.5026886e-05 2.2558815e-06 8.885628e-05 -1.6031502e-05 -515.54882 0 1463390 -515.54882 -515.54882 6.9033608e-09 8.0467216e-08 9.5023122e-08 -1.5478026e-07 -515.54882 0 Loop time of 1.41323 on 1 procs for 779 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.546757888 -515.548815713 -515.548815713 Force two-norm initial, final = 0.609771 2.34154e-10 Force max component initial, final = 0.496091 1.22249e-10 Final line search alpha, max atom move = 1 1.22249e-10 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2149 | 1.2149 | 1.2149 | 0.0 | 85.97 Neigh | 0.061809 | 0.061809 | 0.061809 | 0.0 | 4.37 Comm | 0.034962 | 0.034962 | 0.034962 | 0.0 | 2.47 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00092745 | 0.00092745 | 0.00092745 | 0.0 | 0.07 Other | | 0.1004 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28004 ave 28004 max 28004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28004 Ave neighs/atom = 241.414 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 : 1463390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463390 -515.37133 -515.37133 211.30826 39.414395 -213.78686 808.29726 -515.37133 0 1463400 -515.37404 -515.37404 -22.674266 38.194979 -7.1677939 -99.049982 -515.37404 0 1463500 -515.37479 -515.37479 2.3742548 2.3996219 -3.2373561 7.9604985 -515.37479 0 1463600 -515.37479 -515.37479 1.5168297 1.3326499 1.7825037 1.4353354 -515.37479 0 1463700 -515.37479 -515.37479 0.0068829278 -0.7042205 0.2655565 0.45931278 -515.37479 0 1463800 -515.37479 -515.37479 -0.0010695639 -0.0013090832 -0.0010259214 -0.00087368709 -515.37479 0 1463900 -515.37479 -515.37479 -2.9304519e-07 -1.465055e-06 -1.7066511e-06 2.2925706e-06 -515.37479 0 1464000 -515.37479 -515.37479 -5.296994e-09 -7.6325702e-09 -9.2269111e-09 9.6849932e-10 -515.37479 0 1464001 -515.37479 -515.37479 2.6736877e-08 2.9388606e-08 2.6790178e-08 2.4031846e-08 -515.37479 0 Loop time of 1.06999 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 = -515.371333953 -515.374792831 -515.374792831 Force two-norm initial, final = 0.712945 4.04333e-11 Force max component initial, final = 0.638585 2.32256e-11 Final line search alpha, max atom move = 1 2.32256e-11 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93036 | 0.93036 | 0.93036 | 0.0 | 86.95 Neigh | 0.036795 | 0.036795 | 0.036795 | 0.0 | 3.44 Comm | 0.025919 | 0.025919 | 0.025919 | 0.0 | 2.42 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 0.06 Other | | 0.07608 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28004 ave 28004 max 28004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28004 Ave neighs/atom = 241.414 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 : 1464001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464001 -515.16864 -515.16864 265.62031 -74.385894 -109.6512 980.89803 -515.16864 0 1464100 -515.17384 -515.17384 1.2854455 -2.1658884 -2.7339393 8.7561642 -515.17384 0 1464200 -515.17386 -515.17386 0.49710878 0.66358963 0.15864074 0.66909599 -515.17386 0 1464300 -515.17386 -515.17386 0.13823322 -0.39558176 0.44671529 0.36356614 -515.17386 0 1464400 -515.17386 -515.17386 0.0077492649 0.0035864409 0.024163792 -0.0045024381 -515.17386 0 1464453 -515.17386 -515.17386 -0.015412877 -0.023242847 -0.022610952 -0.00038483265 -515.17386 0 Loop time of 0.868009 on 1 procs for 452 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.168642762 -515.173858154 -515.173858154 Force two-norm initial, final = 0.844453 2.57403e-05 Force max component initial, final = 0.775134 1.83762e-05 Final line search alpha, max atom move = 1 1.83762e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7281 | 0.7281 | 0.7281 | 0.0 | 83.88 Neigh | 0.055476 | 0.055476 | 0.055476 | 0.0 | 6.39 Comm | 0.022044 | 0.022044 | 0.022044 | 0.0 | 2.54 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.06 Other | | 0.0617 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27992 ave 27992 max 27992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27992 Ave neighs/atom = 241.31 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1464453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464453 -514.95015 -514.95015 333.02898 -137.4298 -10.47221 1146.9889 -514.95015 0 1464500 -514.95698 -514.95698 -2.7518991 -27.470159 30.840449 -11.625988 -514.95698 0 1464600 -514.95742 -514.95742 -4.7382257 3.1786139 -17.761519 0.36822819 -514.95742 0 1464700 -514.95742 -514.95742 -2.1220087 -3.3576313 -0.51589748 -2.4924974 -514.95742 0 1464800 -514.95742 -514.95742 -0.82994671 -0.336335 -1.0512797 -1.1022254 -514.95742 0 1464900 -514.95742 -514.95742 -0.35101718 -1.1187138 0.40626192 -0.34059962 -514.95742 0 1465000 -514.95742 -514.95742 -0.2459027 -0.34557387 0.086376193 -0.47851042 -514.95742 0 1465100 -514.95742 -514.95742 -0.5657443 -0.42192999 -0.077746897 -1.197556 -514.95742 0 1465200 -514.95742 -514.95742 -0.074476073 0.11010462 -0.11208426 -0.22144858 -514.95742 0 1465300 -514.95742 -514.95742 -0.10257968 -0.013435619 -0.086147292 -0.20815613 -514.95742 0 1465358 -514.95742 -514.95742 -0.00047236681 -0.0029352904 -0.0024643802 0.0039825702 -514.95742 0 Loop time of 1.57705 on 1 procs for 905 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.950151805 -514.957419678 -514.957419678 Force two-norm initial, final = 0.981925 8.4865e-06 Force max component initial, final = 0.906687 3.14795e-06 Final line search alpha, max atom move = 1 3.14795e-06 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3744 | 1.3744 | 1.3744 | 0.0 | 87.15 Neigh | 0.050176 | 0.050176 | 0.050176 | 0.0 | 3.18 Comm | 0.038069 | 0.038069 | 0.038069 | 0.0 | 2.41 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.0010161 | 0.0010161 | 0.0010161 | 0.0 | 0.06 Other | | 0.1132 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27960 ave 27960 max 27960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27960 Ave neighs/atom = 241.034 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 : 1465358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465358 -514.72976 -514.72976 408.05322 -140.11023 73.598619 1290.6713 -514.72976 0 1465400 -514.7386 -514.7386 10.367435 -6.7247115 2.2396129 35.587405 -514.7386 0 1465500 -514.73913 -514.73913 -2.5979434 0.076048147 11.572895 -19.442773 -514.73913 0 1465600 -514.73913 -514.73913 -1.1892555 -2.1675463 -0.66246854 -0.73775155 -514.73913 0 1465700 -514.73913 -514.73913 0.028519192 -0.14337856 0.25213214 -0.023195997 -514.73913 0 1465800 -514.73913 -514.73913 -0.12840999 -0.10387873 -0.10640769 -0.17494356 -514.73913 0 1465900 -514.73913 -514.73913 -0.00034332782 -0.00084641732 -0.0012847072 0.0011011411 -514.73913 0 1466000 -514.73913 -514.73913 -9.3844823e-07 2.3851464e-05 1.1060804e-05 -3.7727613e-05 -514.73913 0 1466100 -514.73913 -514.73913 -4.7556124e-07 -8.5539702e-08 -1.9862178e-07 -1.1425222e-06 -514.73913 0 1466153 -514.73913 -514.73913 -1.5414137e-07 -2.2531349e-07 -2.1316172e-07 -2.3948909e-08 -514.73913 0 Loop time of 1.46463 on 1 procs for 795 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.729756142 -514.739134932 -514.739134932 Force two-norm initial, final = 1.09977 2.47567e-10 Force max component initial, final = 1.02073 1.78332e-10 Final line search alpha, max atom move = 1 1.78332e-10 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2412 | 1.2412 | 1.2412 | 0.0 | 84.74 Neigh | 0.081609 | 0.081609 | 0.081609 | 0.0 | 5.57 Comm | 0.036876 | 0.036876 | 0.036876 | 0.0 | 2.52 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.01 Modify | 0.00096178 | 0.00096178 | 0.00096178 | 0.0 | 0.07 Other | | 0.1038 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27944 ave 27944 max 27944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27944 Ave neighs/atom = 240.897 Neighbor list builds = 112 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1466153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466153 -514.52184 -514.52184 472.95307 -91.700117 134.31575 1376.2436 -514.52184 0 1466200 -514.53225 -514.53225 -66.728258 -57.688529 -73.274435 -69.221811 -514.53225 0 1466300 -514.53286 -514.53286 2.353255 -4.5400709 2.6969974 8.9028384 -514.53286 0 1466400 -514.53287 -514.53287 -1.4140152 -1.5396922 -1.7594189 -0.94293452 -514.53287 0 1466500 -514.53287 -514.53287 0.14307466 0.35093691 -0.33762791 0.41591497 -514.53287 0 1466600 -514.53287 -514.53287 -1.509129e-05 0.00024122451 -7.698008e-05 -0.0002095183 -514.53287 0 1466700 -514.53287 -514.53287 -3.0564512e-05 -6.0186447e-05 8.9961624e-06 -4.0503251e-05 -514.53287 0 1466800 -514.53287 -514.53287 -8.3736507e-09 4.0712232e-08 2.6569664e-08 -9.2402849e-08 -514.53287 0 1466869 -514.53287 -514.53287 -2.2782446e-08 4.2461535e-09 -6.9559998e-08 -3.0334936e-09 -514.53287 0 Loop time of 1.27359 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 = -514.521836267 -514.532871115 -514.532871115 Force two-norm initial, final = 1.16739 5.62993e-11 Force max component initial, final = 1.08906 5.50759e-11 Final line search alpha, max atom move = 1 5.50759e-11 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0877 | 1.0877 | 1.0877 | 0.0 | 85.40 Neigh | 0.063159 | 0.063159 | 0.063159 | 0.0 | 4.96 Comm | 0.031644 | 0.031644 | 0.031644 | 0.0 | 2.48 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.07 Other | | 0.09008 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27908 ave 27908 max 27908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27908 Ave neighs/atom = 240.586 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 : 1466869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466869 -514.33859 -514.33859 515.94609 -6.4963269 169.86381 1384.4708 -514.33859 0 1466900 -514.34901 -514.34901 -201.26271 7.4419709 -565.94927 -45.280844 -514.34901 0 1467000 -514.35034 -514.35034 -2.6269005 -1.770333 -3.2975917 -2.8127769 -514.35034 0 1467100 -514.35035 -514.35035 -0.15297345 -0.62011001 -0.1603307 0.32152036 -514.35035 0 1467200 -514.35035 -514.35035 0.073784801 -0.053064511 -0.25184808 0.52626699 -514.35035 0 1467300 -514.35035 -514.35035 0.00089361988 -0.0018766011 0.0042958288 0.00026163185 -514.35035 0 1467400 -514.35035 -514.35035 9.3833386e-05 0.00019374235 5.8630982e-05 2.9126825e-05 -514.35035 0 1467500 -514.35035 -514.35035 4.7818336e-08 -1.0534572e-07 -4.3304963e-08 2.9210569e-07 -514.35035 0 1467516 -514.35035 -514.35035 2.3115823e-07 1.1052623e-06 9.2136417e-07 -1.3331518e-06 -514.35035 0 Loop time of 1.16582 on 1 procs for 647 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.338594362 -514.350351627 -514.350351627 Force two-norm initial, final = 1.17141 1.65161e-09 Force max component initial, final = 1.0964 1.05585e-09 Final line search alpha, max atom move = 1 1.05585e-09 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99009 | 0.99009 | 0.99009 | 0.0 | 84.93 Neigh | 0.062793 | 0.062793 | 0.062793 | 0.0 | 5.39 Comm | 0.029355 | 0.029355 | 0.029355 | 0.0 | 2.52 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.06 Other | | 0.08266 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27845 ave 27845 max 27845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27845 Ave neighs/atom = 240.043 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 : 1467516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467516 -514.18823 -514.18823 534.35715 101.96989 185.1097 1315.9919 -514.18823 0 1467600 -514.19952 -514.19952 19.347254 38.576683 17.630102 1.8349775 -514.19952 0 1467700 -514.19955 -514.19955 2.1959971 2.3852571 4.7685586 -0.56582424 -514.19955 0 1467800 -514.19956 -514.19956 2.6348406 1.8949803 3.4466758 2.5628657 -514.19956 0 1467900 -514.19956 -514.19956 -1.4802546 -1.6575874 -2.9163369 0.13316036 -514.19956 0 1468000 -514.19956 -514.19956 -0.2136733 0.48442334 -0.76004497 -0.36539826 -514.19956 0 1468100 -514.19956 -514.19956 0.0032211642 0.0013020876 0.0014791204 0.0068822848 -514.19956 0 1468200 -514.19956 -514.19956 -2.4829919e-07 -5.2383458e-06 4.2807951e-06 2.1265313e-07 -514.19956 0 1468282 -514.19956 -514.19956 8.9468304e-08 2.4140573e-07 1.6708266e-07 -1.4008348e-07 -514.19956 0 Loop time of 1.36422 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 = -514.188231406 -514.199558913 -514.199558913 Force two-norm initial, final = 1.116 3.99446e-10 Force max component initial, final = 1.04308 1.91528e-10 Final line search alpha, max atom move = 1 1.91528e-10 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1742 | 1.1742 | 1.1742 | 0.0 | 86.07 Neigh | 0.057221 | 0.057221 | 0.057221 | 0.0 | 4.19 Comm | 0.033987 | 0.033987 | 0.033987 | 0.0 | 2.49 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.0009284 | 0.0009284 | 0.0009284 | 0.0 | 0.07 Other | | 0.09772 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27792 ave 27792 max 27792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27792 Ave neighs/atom = 239.586 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 : 1468282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468282 -514.07434 -514.07434 526.12274 213.02701 185.11691 1180.2243 -514.07434 0 1468300 -514.08191 -514.08191 -34.879566 -88.854299 -91.102412 75.318011 -514.08191 0 1468400 -514.08405 -514.08405 -43.40849 11.339873 -69.20744 -72.357904 -514.08405 0 1468500 -514.08411 -514.08411 -2.5534009 -6.0480816 -1.5492235 -0.062897629 -514.08411 0 1468600 -514.08411 -514.08411 -1.3081796 0.38442942 -2.8015406 -1.5074278 -514.08411 0 1468700 -514.08411 -514.08411 2.3094055 1.5330582 3.4300462 1.9651119 -514.08411 0 1468800 -514.08411 -514.08411 0.019463014 -0.73955987 0.33121344 0.46673547 -514.08411 0 1468900 -514.08411 -514.08411 0.038947647 0.19349396 -0.17278493 0.096133913 -514.08411 0 1468924 -514.08411 -514.08411 -0.0087993297 0.020423312 -0.02620897 -0.020612331 -514.08411 0 Loop time of 1.15395 on 1 procs for 642 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.074342307 -514.084113468 -514.084113468 Force two-norm initial, final = 1.01233 3.82559e-05 Force max component initial, final = 0.936367 2.08118e-05 Final line search alpha, max atom move = 1 2.08118e-05 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95841 | 0.95841 | 0.95841 | 0.0 | 83.05 Neigh | 0.085911 | 0.085911 | 0.085911 | 0.0 | 7.44 Comm | 0.030114 | 0.030114 | 0.030114 | 0.0 | 2.61 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.06 Other | | 0.07865 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27745 ave 27745 max 27745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27745 Ave neighs/atom = 239.181 Neighbor list builds = 124 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1468924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468924 -513.99592 -513.99592 479.85479 288.85579 166.88524 983.82334 -513.99592 0 1469000 -514.00299 -514.00299 -12.475487 -70.995038 64.564108 -30.995531 -514.00299 0 1469100 -514.00317 -514.00317 -0.91492997 0.79327672 -3.9762456 0.43817899 -514.00317 0 1469200 -514.00317 -514.00317 -0.097841353 -0.44635683 0.22225609 -0.069423316 -514.00317 0 1469300 -514.00317 -514.00317 -0.0078562207 0.082777109 -0.096420485 -0.0099252855 -514.00317 0 1469400 -514.00317 -514.00317 0.00013173267 -0.0031406397 0.00019517909 0.0033406586 -514.00317 0 1469500 -514.00317 -514.00317 1.9345068e-06 5.5853252e-06 -1.2987698e-06 1.516965e-06 -514.00317 0 1469568 -514.00317 -514.00317 2.6494018e-06 3.4200768e-06 1.8511907e-06 2.6769378e-06 -514.00317 0 Loop time of 1.16615 on 1 procs for 644 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.995920326 -514.003172208 -514.003172208 Force two-norm initial, final = 0.862874 3.96067e-09 Force max component initial, final = 0.781315 2.71829e-09 Final line search alpha, max atom move = 1 2.71829e-09 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97606 | 0.97606 | 0.97606 | 0.0 | 83.70 Neigh | 0.077639 | 0.077639 | 0.077639 | 0.0 | 6.66 Comm | 0.030216 | 0.030216 | 0.030216 | 0.0 | 2.59 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.06 Other | | 0.08129 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27715 ave 27715 max 27715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27715 Ave neighs/atom = 238.922 Neighbor list builds = 114 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1469568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469568 -513.94791 -513.94791 385.51849 292.41738 128.81514 735.32297 -513.94791 0 1469600 -513.95139 -513.95139 64.817266 62.045999 34.64219 97.763608 -513.95139 0 1469700 -513.95217 -513.95217 -10.560849 16.253716 -30.267757 -17.668505 -513.95217 0 1469800 -513.95218 -513.95218 1.3332856 2.6286396 1.4678123 -0.096594941 -513.95218 0 1469900 -513.95218 -513.95218 0.41764991 -0.06041007 1.5695129 -0.25615312 -513.95218 0 1470000 -513.95218 -513.95218 0.046283658 0.11738911 -0.20715075 0.22861262 -513.95218 0 1470100 -513.95218 -513.95218 -0.00027061622 -0.0049253028 -0.008817983 0.012931437 -513.95218 0 1470200 -513.95218 -513.95218 -1.0876269e-05 -5.9456946e-05 -0.00010141437 0.00012824251 -513.95218 0 1470255 -513.95218 -513.95218 -2.6983562e-05 -2.2903217e-05 -2.746337e-05 -3.05841e-05 -513.95218 0 Loop time of 1.20242 on 1 procs for 687 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.947908534 -513.952181316 -513.952181316 Force two-norm initial, final = 0.663223 4.01256e-08 Force max component initial, final = 0.584501 2.43145e-08 Final line search alpha, max atom move = 1 2.43145e-08 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0347 | 1.0347 | 1.0347 | 0.0 | 86.05 Neigh | 0.049742 | 0.049742 | 0.049742 | 0.0 | 4.14 Comm | 0.030158 | 0.030158 | 0.030158 | 0.0 | 2.51 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.02 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.06 Other | | 0.08676 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27683 ave 27683 max 27683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27683 Ave neighs/atom = 238.647 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 : 1470255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470255 -513.92342 -513.92342 246.86847 216.20067 76.071312 448.33344 -513.92342 0 1470300 -513.92489 -513.92489 5.954781 -134.77556 68.384922 84.254983 -513.92489 0 1470400 -513.92508 -513.92508 -4.2534426 3.2012556 -8.9277084 -7.0338748 -513.92508 0 1470500 -513.92509 -513.92509 -8.0722002 -1.6424912 -7.9735445 -14.600565 -513.92509 0 1470600 -513.92509 -513.92509 -2.1432117 0.76858122 -3.0116554 -4.186561 -513.92509 0 1470700 -513.92509 -513.92509 -0.040223766 -0.33534801 0.55331944 -0.33864272 -513.92509 0 1470800 -513.92509 -513.92509 -0.019581715 -0.012857125 -0.025023693 -0.020864328 -513.92509 0 1470844 -513.92509 -513.92509 -0.0033249878 -0.002446035 -0.0049085206 -0.0026204077 -513.92509 0 Loop time of 1.05767 on 1 procs for 589 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.923422292 -513.925093303 -513.925093303 Force two-norm initial, final = 0.415461 6.31489e-06 Force max component initial, final = 0.356639 3.9064e-06 Final line search alpha, max atom move = 1 3.9064e-06 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88042 | 0.88042 | 0.88042 | 0.0 | 83.24 Neigh | 0.075537 | 0.075537 | 0.075537 | 0.0 | 7.14 Comm | 0.027741 | 0.027741 | 0.027741 | 0.0 | 2.62 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.06 Other | | 0.07312 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27661 ave 27661 max 27661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27661 Ave neighs/atom = 238.457 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 : 1470844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470844 -513.9169 -513.9169 80.589189 83.284026 15.781045 142.7025 -513.9169 0 1470900 -513.9171 -513.9171 -8.0094023 -0.29669784 -16.980449 -6.7510601 -513.9171 0 1471000 -513.91712 -513.91712 -1.4918112 -4.7363382 -0.55325328 0.81415803 -513.91712 0 1471100 -513.91712 -513.91712 -0.11187575 -0.68153147 -1.5439989 1.8899032 -513.91712 0 1471200 -513.91712 -513.91712 1.6357657 1.9127067 -1.4371061 4.4316966 -513.91712 0 1471300 -513.91712 -513.91712 -0.024766701 0.0081260053 -0.076467633 -0.005958477 -513.91712 0 1471400 -513.91712 -513.91712 -0.014621182 0.032670131 -0.03974016 -0.036793518 -513.91712 0 1471500 -513.91712 -513.91712 -0.00053931013 -0.0030018952 0.0022165106 -0.00083254571 -513.91712 0 1471600 -513.91712 -513.91712 -9.533999e-08 4.2072391e-07 -5.4704923e-07 -1.5969465e-07 -513.91712 0 1471634 -513.91712 -513.91712 4.502045e-06 2.1037045e-06 7.0342187e-06 4.3682119e-06 -513.91712 0 Loop time of 1.3573 on 1 procs for 790 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.916900404 -513.917123128 -513.917123128 Force two-norm initial, final = 0.137872 7.29964e-09 Force max component initial, final = 0.11357 5.59904e-09 Final line search alpha, max atom move = 1 5.59904e-09 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1919 | 1.1919 | 1.1919 | 0.0 | 87.81 Neigh | 0.031688 | 0.031688 | 0.031688 | 0.0 | 2.33 Comm | 0.032833 | 0.032833 | 0.032833 | 0.0 | 2.42 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00092626 | 0.00092626 | 0.00092626 | 0.0 | 0.07 Other | | 0.09978 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27655 ave 27655 max 27655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27655 Ave neighs/atom = 238.405 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 : 1471634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471634 -513.92628 -513.92628 -94.323506 -70.648478 -46.553233 -165.76881 -513.92628 0 1471700 -513.92651 -513.92651 2.2848854 -30.001259 10.890947 25.964967 -513.92651 0 1471800 -513.92656 -513.92656 2.7477131 3.8193566 0.61590031 3.8078824 -513.92656 0 1471900 -513.92656 -513.92656 -0.88354028 0.37988289 -5.4538553 2.4233516 -513.92656 0 1472000 -513.92656 -513.92656 -0.037134534 0.12674195 0.37846547 -0.61661102 -513.92656 0 1472100 -513.92656 -513.92656 -0.18969683 -0.028118975 -0.13211252 -0.408859 -513.92656 0 1472200 -513.92656 -513.92656 0.00057003516 0.0052759893 0.0020511396 -0.0056170235 -513.92656 0 1472300 -513.92656 -513.92656 1.364862e-05 8.2382335e-06 2.6837051e-05 5.8705742e-06 -513.92656 0 1472348 -513.92656 -513.92656 -3.0200256e-07 1.2701333e-06 -1.9957985e-06 -1.8034246e-07 -513.92656 0 Loop time of 1.26279 on 1 procs for 714 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.926276818 -513.926560784 -513.926560784 Force two-norm initial, final = 0.154537 6.81717e-09 Force max component initial, final = 0.131947 2.22663e-09 Final line search alpha, max atom move = 1 2.22663e-09 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0882 | 1.0882 | 1.0882 | 0.0 | 86.17 Neigh | 0.049619 | 0.049619 | 0.049619 | 0.0 | 3.93 Comm | 0.032067 | 0.032067 | 0.032067 | 0.0 | 2.54 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 0.07 Other | | 0.09191 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27669 ave 27669 max 27669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27669 Ave neighs/atom = 238.526 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 : 1472348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472348 -513.95349 -513.95349 -260.57218 -208.49398 -106.90802 -466.31455 -513.95349 0 1472400 -513.95514 -513.95514 -13.344732 -14.990934 -20.402792 -4.6404694 -513.95514 0 1472500 -513.95533 -513.95533 -2.4536246 -2.7053149 -3.5363612 -1.1191978 -513.95533 0 1472600 -513.95534 -513.95534 -0.38064843 -0.74649655 -0.44040821 0.044959469 -513.95534 0 1472700 -513.95534 -513.95534 0.0017395219 0.037707249 -0.015605796 -0.016882887 -513.95534 0 1472800 -513.95534 -513.95534 -0.002058238 -0.0058436846 0.002053297 -0.0023843262 -513.95534 0 1472900 -513.95534 -513.95534 -2.3694567e-06 -9.4941797e-07 -4.1760428e-06 -1.9829094e-06 -513.95534 0 1473000 -513.95534 -513.95534 -6.1817615e-08 -3.1591701e-07 3.3451295e-08 9.7012868e-08 -513.95534 0 1473100 -513.95534 -513.95534 -1.7692399e-09 -1.7074701e-08 1.4770605e-08 -3.0036231e-09 -513.95534 0 1473106 -513.95534 -513.95534 1.7074656e-08 2.7020825e-08 9.8095417e-09 1.4393601e-08 -513.95534 0 Loop time of 1.30964 on 1 procs for 758 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.95349203 -513.955337071 -513.955337071 Force two-norm initial, final = 0.430301 2.6584e-11 Force max component initial, final = 0.371106 2.14949e-11 Final line search alpha, max atom move = 1 2.14949e-11 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1198 | 1.1198 | 1.1198 | 0.0 | 85.51 Neigh | 0.062299 | 0.062299 | 0.062299 | 0.0 | 4.76 Comm | 0.033229 | 0.033229 | 0.033229 | 0.0 | 2.54 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.02 Modify | 0.00085258 | 0.00085258 | 0.00085258 | 0.0 | 0.07 Other | | 0.09322 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27677 ave 27677 max 27677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27677 Ave neighs/atom = 238.595 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 : 1473106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473106 -514.00387 -514.00387 -401.70119 -295.74497 -160.9667 -748.39191 -514.00387 0 1473200 -514.00831 -514.00831 12.328567 63.694135 -21.758715 -4.9497198 -514.00831 0 1473300 -514.00843 -514.00843 0.66991137 0.34866379 0.58289355 1.0781768 -514.00843 0 1473400 -514.00843 -514.00843 0.6244087 0.68672491 -0.10265488 1.2891561 -514.00843 0 1473500 -514.00843 -514.00843 0.18411794 0.23121769 -0.39317308 0.7143092 -514.00843 0 1473600 -514.00843 -514.00843 0.18503398 0.2434721 0.28262643 0.029003414 -514.00843 0 1473700 -514.00843 -514.00843 0.0039257617 -0.012678164 0.054696104 -0.030240655 -514.00843 0 1473800 -514.00843 -514.00843 0.019252565 0.0011922968 0.0079986613 0.048566738 -514.00843 0 1473900 -514.00843 -514.00843 -2.1745821e-05 -0.00017154779 5.0322887e-05 5.5987442e-05 -514.00843 0 1474000 -514.00843 -514.00843 -1.0165213e-08 7.883768e-09 -5.9845705e-08 2.1466298e-08 -514.00843 0 1474085 -514.00843 -514.00843 4.7608959e-08 5.8843628e-09 8.6078939e-08 5.0863573e-08 -514.00843 0 Loop time of 1.69021 on 1 procs for 979 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.003869403 -514.008429433 -514.008429433 Force two-norm initial, final = 0.677518 8.52525e-11 Force max component initial, final = 0.595297 6.84217e-11 Final line search alpha, max atom move = 1 6.84217e-11 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4623 | 1.4623 | 1.4623 | 0.0 | 86.52 Neigh | 0.061296 | 0.061296 | 0.061296 | 0.0 | 3.63 Comm | 0.041978 | 0.041978 | 0.041978 | 0.0 | 2.48 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.0011208 | 0.0011208 | 0.0011208 | 0.0 | 0.07 Other | | 0.1233 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27694 ave 27694 max 27694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27694 Ave neighs/atom = 238.741 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 : 1474085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474085 -514.08434 -514.08434 -507.63265 -315.18056 -202.62601 -1005.0914 -514.08434 0 1474100 -514.08906 -514.08906 -318.75791 -235.37421 -203.83819 -517.06131 -514.08906 0 1474200 -514.092 -514.092 -18.263104 40.734567 -50.418851 -45.105027 -514.092 0 1474300 -514.09213 -514.09213 -1.9631605 -2.8191243 0.094091133 -3.1644484 -514.09213 0 1474400 -514.09214 -514.09214 -0.12866255 0.19196542 0.36811428 -0.94606735 -514.09214 0 1474500 -514.09214 -514.09214 0.32251689 -0.29605135 0.35417915 0.90942288 -514.09214 0 1474600 -514.09214 -514.09214 -0.01346011 -0.010078199 -0.067133169 0.036831038 -514.09214 0 1474700 -514.09214 -514.09214 0.00012912089 0.00033138832 0.0019849079 -0.0019289335 -514.09214 0 1474736 -514.09214 -514.09214 -0.0030931516 -0.018249191 -0.0024940367 0.011463773 -514.09214 0 Loop time of 1.16393 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 = -514.084342765 -514.092136815 -514.092136815 Force two-norm initial, final = 0.88778 1.74854e-05 Force max component initial, final = 0.798877 1.44926e-05 Final line search alpha, max atom move = 1 1.44926e-05 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96623 | 0.96623 | 0.96623 | 0.0 | 83.01 Neigh | 0.085268 | 0.085268 | 0.085268 | 0.0 | 7.33 Comm | 0.030294 | 0.030294 | 0.030294 | 0.0 | 2.60 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 0.06 Other | | 0.08124 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27730 ave 27730 max 27730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27730 Ave neighs/atom = 239.052 Neighbor list builds = 128 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1474736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474736 -514.20094 -514.20094 -579.77972 -273.28681 -224.85992 -1241.1924 -514.20094 0 1474800 -514.21129 -514.21129 24.70166 23.740299 78.421279 -28.056598 -514.21129 0 1474900 -514.21172 -514.21172 11.314621 -9.9696132 62.04546 -18.131985 -514.21172 0 1475000 -514.21183 -514.21183 2.4669654 -1.6863583 11.65346 -2.566205 -514.21183 0 1475100 -514.21185 -514.21185 -0.49274226 -0.42846507 -0.22881359 -0.82094813 -514.21185 0 1475200 -514.21185 -514.21185 -0.08087059 0.012111975 -0.0977689 -0.15695485 -514.21185 0 1475300 -514.21185 -514.21185 -1.7166392e-05 -0.0020452805 -0.00081708125 0.0028108625 -514.21185 0 1475400 -514.21185 -514.21185 0.0020423449 0.0013729606 0.002173786 0.0025802881 -514.21185 0 1475500 -514.21185 -514.21185 -8.9145714e-09 -2.9862817e-09 4.3466424e-08 -6.7223857e-08 -514.21185 0 1475584 -514.21185 -514.21185 -5.000365e-08 -2.3086346e-08 -7.8391843e-08 -4.8532761e-08 -514.21185 0 Loop time of 1.57189 on 1 procs for 848 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.200939412 -514.211850344 -514.211850344 Force two-norm initial, final = 1.07025 7.69381e-11 Force max component initial, final = 0.985602 6.21921e-11 Final line search alpha, max atom move = 1 6.21921e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2878 | 1.2878 | 1.2878 | 0.0 | 81.92 Neigh | 0.13201 | 0.13201 | 0.13201 | 0.0 | 8.40 Comm | 0.041943 | 0.041943 | 0.041943 | 0.0 | 2.67 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.01 Modify | 0.0010216 | 0.0010216 | 0.0010216 | 0.0 | 0.06 Other | | 0.109 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27787 ave 27787 max 27787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27787 Ave neighs/atom = 239.543 Neighbor list builds = 194 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 : 1475584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475584 -514.35675 -514.35675 -619.77635 -189.4802 -226.32442 -1443.5244 -514.35675 0 1475600 -514.36577 -514.36577 -273.85497 -448.7601 -560.50837 187.70356 -514.36577 0 1475700 -514.36987 -514.36987 -36.099371 -72.617446 -30.364586 -5.3160817 -514.36987 0 1475800 -514.36993 -514.36993 -4.4123745 -12.156389 -0.63445261 -0.44628189 -514.36993 0 1475900 -514.36993 -514.36993 0.072918623 0.21135482 -0.26399227 0.27139332 -514.36993 0 1476000 -514.36993 -514.36993 -0.031178451 -0.32764056 0.13327475 0.10083046 -514.36993 0 1476095 -514.36993 -514.36993 0.015592202 0.0091970361 0.013068812 0.024510758 -514.36993 0 Loop time of 0.922785 on 1 procs for 511 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.356753788 -514.369932337 -514.369932337 Force two-norm initial, final = 1.22282 2.98528e-05 Force max component initial, final = 1.14507 1.94404e-05 Final line search alpha, max atom move = 1 1.94404e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76213 | 0.76213 | 0.76213 | 0.0 | 82.59 Neigh | 0.07214 | 0.07214 | 0.07214 | 0.0 | 7.82 Comm | 0.024344 | 0.024344 | 0.024344 | 0.0 | 2.64 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.06 Other | | 0.06347 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27835 ave 27835 max 27835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27835 Ave neighs/atom = 239.957 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 : 1476095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476095 -514.55002 -514.55002 -626.69038 -90.499705 -208.82042 -1580.751 -514.55002 0 1476100 -514.55716 -514.55716 -200.60618 -334.43675 145.57599 -412.95776 -514.55716 0 1476200 -514.56395 -514.56395 4.7683907 4.7681915 4.7617993 4.7751812 -514.56395 0 1476300 -514.56399 -514.56399 -0.66947863 -9.2028458 -2.9558897 10.1503 -514.56399 0 1476400 -514.56399 -514.56399 1.2909187 3.0473057 -0.70648855 1.5319389 -514.56399 0 1476500 -514.564 -514.564 -0.070803387 -0.07914393 -0.29581062 0.16254439 -514.564 0 1476600 -514.564 -514.564 -0.0056957161 0.0097026705 0.01226599 -0.039055809 -514.564 0 1476700 -514.564 -514.564 -0.0037674749 0.097672073 -0.0457204 -0.063254098 -514.564 0 1476732 -514.564 -514.564 -0.0032036977 -0.0028843708 -0.03053902 0.023812297 -514.564 0 Loop time of 1.10134 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 = -514.550020141 -514.563996025 -514.563996025 Force two-norm initial, final = 1.32598 3.26132e-05 Force max component initial, final = 1.25262 2.41805e-05 Final line search alpha, max atom move = 1 2.41805e-05 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93748 | 0.93748 | 0.93748 | 0.0 | 85.12 Neigh | 0.057255 | 0.057255 | 0.057255 | 0.0 | 5.20 Comm | 0.027874 | 0.027874 | 0.027874 | 0.0 | 2.53 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.06 Other | | 0.07785 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27885 ave 27885 max 27885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27885 Ave neighs/atom = 240.388 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 : 1476732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476732 -514.77305 -514.77305 -597.45232 3.911892 -168.8984 -1627.3705 -514.77305 0 1476800 -514.78535 -514.78535 23.177836 45.209976 116.69273 -92.3692 -514.78535 0 1476900 -514.7862 -514.7862 -8.2469278 -12.24779 -8.0711418 -4.4218516 -514.7862 0 1477000 -514.78621 -514.78621 -6.0215225 -8.3513533 -6.4221524 -3.2910618 -514.78621 0 1477100 -514.78622 -514.78622 -2.1277571 -1.5942846 -2.2399429 -2.549044 -514.78622 0 1477200 -514.78622 -514.78622 -0.083142197 -0.089721342 -0.11313469 -0.046570563 -514.78622 0 1477300 -514.78622 -514.78622 -9.6124098e-05 -0.0003040987 -0.00036358679 0.00037931319 -514.78622 0 1477400 -514.78622 -514.78622 7.5939182e-07 -0.00013364624 -1.5899399e-05 0.00015182381 -514.78622 0 1477500 -514.78622 -514.78622 -2.770033e-07 -2.4833823e-07 -3.056529e-07 -2.7701877e-07 -514.78622 0 1477600 -514.78622 -514.78622 4.2639192e-09 -2.5364593e-08 6.4401117e-08 -2.6244766e-08 -514.78622 0 1477639 -514.78622 -514.78622 1.959526e-09 4.0850348e-09 -2.7606672e-09 4.5542105e-09 -514.78622 0 Loop time of 1.5635 on 1 procs for 907 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.773051227 -514.786221209 -514.786221209 Force two-norm initial, final = 1.35912 1.02474e-11 Force max component initial, final = 1.28832 3.6054e-12 Final line search alpha, max atom move = 1 3.6054e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.333 | 1.333 | 1.333 | 0.0 | 85.26 Neigh | 0.079498 | 0.079498 | 0.079498 | 0.0 | 5.08 Comm | 0.039513 | 0.039513 | 0.039513 | 0.0 | 2.53 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.00099874 | 0.00099874 | 0.00099874 | 0.0 | 0.06 Other | | 0.1103 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27926 ave 27926 max 27926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27926 Ave neighs/atom = 240.741 Neighbor list builds = 118 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 : 1477639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477639 -515.01293 -515.01293 -533.3769 76.751531 -101.72397 -1575.1583 -515.01293 0 1477700 -515.02353 -515.02353 -62.743282 16.509029 -102.32888 -102.40999 -515.02353 0 1477800 -515.02406 -515.02406 -12.50502 -31.495806 17.679819 -23.699072 -515.02406 0 1477900 -515.02408 -515.02408 -2.4589006 -1.4771884 -3.0191808 -2.8803325 -515.02408 0 1478000 -515.02408 -515.02408 0.023183201 0.073737966 0.10894432 -0.11313269 -515.02408 0 1478100 -515.02408 -515.02408 0.010698067 -0.02408203 -0.12664533 0.18282156 -515.02408 0 1478200 -515.02408 -515.02408 0.23663416 0.28770134 0.24380728 0.17839387 -515.02408 0 1478300 -515.02408 -515.02408 -0.085399982 -0.040429206 0.03692967 -0.25270041 -515.02408 0 1478400 -515.02408 -515.02408 0.23241477 0.80490271 -0.2698924 0.16223399 -515.02408 0 1478445 -515.02408 -515.02408 -0.0079391423 -0.097541382 0.095760795 -0.02203684 -515.02408 0 Loop time of 1.43821 on 1 procs for 806 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.012931084 -515.024079031 -515.024079031 Force two-norm initial, final = 1.31401 0.000110816 Force max component initial, final = 1.24598 7.70927e-05 Final line search alpha, max atom move = 1 7.70927e-05 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.211 | 1.211 | 1.211 | 0.0 | 84.20 Neigh | 0.088758 | 0.088758 | 0.088758 | 0.0 | 6.17 Comm | 0.036687 | 0.036687 | 0.036687 | 0.0 | 2.55 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00094366 | 0.00094366 | 0.00094366 | 0.0 | 0.07 Other | | 0.1006 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27920 ave 27920 max 27920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27920 Ave neighs/atom = 240.69 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 : 1478445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478445 -515.25383 -515.25383 -445.42564 108.45138 -9.0153624 -1435.7129 -515.25383 0 1478500 -515.26184 -515.26184 -129.35161 -262.81451 -12.532455 -112.70787 -515.26184 0 1478600 -515.26235 -515.26235 31.621172 59.622589 23.215824 12.025104 -515.26235 0 1478700 -515.26238 -515.26238 -2.8652597 -4.9273809 -2.0162971 -1.6521011 -515.26238 0 1478800 -515.26238 -515.26238 -0.93398413 0.98864529 -2.1621038 -1.6284939 -515.26238 0 1478900 -515.26238 -515.26238 -1.1166199 -0.33635462 -1.0972656 -1.9162395 -515.26238 0 1479000 -515.26238 -515.26238 0.082204521 0.0094663795 0.079657985 0.1574892 -515.26238 0 1479100 -515.26238 -515.26238 -0.0065292659 0.0020154742 -0.0047735209 -0.016829751 -515.26238 0 1479200 -515.26238 -515.26238 -3.0589044e-05 -4.2990464e-05 -2.597822e-05 -2.2798449e-05 -515.26238 0 1479300 -515.26238 -515.26238 -1.7227809e-09 -9.1750628e-09 2.2546047e-09 1.7521155e-09 -515.26238 0 1479383 -515.26238 -515.26238 -2.5852355e-09 -1.3838563e-09 -3.2107598e-09 -3.1610903e-09 -515.26238 0 Loop time of 1.67917 on 1 procs for 938 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.253827079 -515.262379198 -515.262379198 Force two-norm initial, final = 1.19898 5.76251e-12 Force max component initial, final = 1.13496 2.53716e-12 Final line search alpha, max atom move = 1 2.53716e-12 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4134 | 1.4134 | 1.4134 | 0.0 | 84.17 Neigh | 0.10374 | 0.10374 | 0.10374 | 0.0 | 6.18 Comm | 0.043166 | 0.043166 | 0.043166 | 0.0 | 2.57 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.0010815 | 0.0010815 | 0.0010815 | 0.0 | 0.06 Other | | 0.1176 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27936 ave 27936 max 27936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27936 Ave neighs/atom = 240.828 Neighbor list builds = 150 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 : 1479383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479383 -515.47979 -515.47979 -348.6508 86.561343 100.56997 -1233.0837 -515.47979 0 1479400 -515.48423 -515.48423 217.6787 200.83063 330.15597 122.0495 -515.48423 0 1479500 -515.48574 -515.48574 -0.2697709 -18.605616 29.797223 -12.00092 -515.48574 0 1479600 -515.48576 -515.48576 0.87247841 2.2362417 2.7560469 -2.3748534 -515.48576 0 1479700 -515.48576 -515.48576 -0.5648363 -0.18781143 -0.90297251 -0.60372498 -515.48576 0 1479800 -515.48576 -515.48576 0.00019064516 2.820655e-05 9.5281681e-05 0.00044844726 -515.48576 0 1479900 -515.48576 -515.48576 5.4660157e-06 3.7754041e-06 1.8479172e-05 -5.8565286e-06 -515.48576 0 1479986 -515.48576 -515.48576 6.5411451e-08 5.0949644e-08 7.6107804e-08 6.9176906e-08 -515.48576 0 Loop time of 1.04214 on 1 procs for 603 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.479792902 -515.485758218 -515.485758218 Force two-norm initial, final = 1.0346 9.33332e-11 Force max component initial, final = 0.974322 6.01177e-11 Final line search alpha, max atom move = 1 6.01177e-11 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88664 | 0.88664 | 0.88664 | 0.0 | 85.08 Neigh | 0.054749 | 0.054749 | 0.054749 | 0.0 | 5.25 Comm | 0.026223 | 0.026223 | 0.026223 | 0.0 | 2.52 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.07 Other | | 0.07368 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27925 ave 27925 max 27925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27925 Ave neighs/atom = 240.733 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 : 1479986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479986 -515.67709 -515.67709 -257.94323 9.5214005 214.59627 -997.94736 -515.67709 0 1480000 -515.68033 -515.68033 -216.08448 -55.97449 -248.01892 -344.26003 -515.68033 0 1480100 -515.68086 -515.68086 -12.565736 -10.992066 -14.367775 -12.337368 -515.68086 0 1480200 -515.68086 -515.68086 -0.80313998 -0.88246321 0.062013895 -1.5889706 -515.68086 0 1480300 -515.68086 -515.68086 -0.7556707 -0.67969417 0.11100704 -1.698325 -515.68086 0 1480400 -515.68086 -515.68086 0.37412784 0.18882461 0.59127686 0.34228204 -515.68086 0 1480500 -515.68086 -515.68086 0.0013254407 0.0028604643 -0.00011277304 0.0012286307 -515.68086 0 1480600 -515.68086 -515.68086 -4.865148e-07 0.00092596685 -0.001050086 0.00012265955 -515.68086 0 1480700 -515.68086 -515.68086 3.9090317e-07 1.8243839e-05 3.9917876e-05 -5.6989006e-05 -515.68086 0 1480707 -515.68086 -515.68086 3.7406006e-05 8.1241925e-05 0.00013593406 -0.00010495797 -515.68086 0 Loop time of 1.24193 on 1 procs for 721 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.677090063 -515.680863631 -515.680863631 Force two-norm initial, final = 0.852088 1.73803e-07 Force max component initial, final = 0.788279 1.07345e-07 Final line search alpha, max atom move = 1 1.07345e-07 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0861 | 1.0861 | 1.0861 | 0.0 | 87.45 Neigh | 0.033467 | 0.033467 | 0.033467 | 0.0 | 2.69 Comm | 0.030214 | 0.030214 | 0.030214 | 0.0 | 2.43 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.02 Modify | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 0.07 Other | | 0.09112 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27895 ave 27895 max 27895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27895 Ave neighs/atom = 240.474 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 : 1480707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480707 -515.8357 -515.8357 -180.58433 -110.19958 322.51866 -754.07207 -515.8357 0 1480800 -515.83781 -515.83781 -34.16501 -59.533519 -11.118243 -31.843269 -515.83781 0 1480900 -515.83782 -515.83782 0.83150784 1.9070662 2.1840409 -1.5965836 -515.83782 0 1481000 -515.83782 -515.83782 0.29873699 0.67278082 0.026666582 0.19676357 -515.83782 0 1481100 -515.83782 -515.83782 0.033863041 0.061727964 0.034828588 0.0050325709 -515.83782 0 1481150 -515.83782 -515.83782 0.0067698002 0.019515082 0.0055470076 -0.0047526887 -515.83782 0 Loop time of 0.804362 on 1 procs for 443 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.835697001 -515.837823706 -515.837823706 Force two-norm initial, final = 0.687431 1.84177e-05 Force max component initial, final = 0.595519 1.54097e-05 Final line search alpha, max atom move = 1 1.54097e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68406 | 0.68406 | 0.68406 | 0.0 | 85.04 Neigh | 0.041147 | 0.041147 | 0.041147 | 0.0 | 5.12 Comm | 0.020641 | 0.020641 | 0.020641 | 0.0 | 2.57 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.07 Other | | 0.05787 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27882 ave 27882 max 27882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27882 Ave neighs/atom = 240.362 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 : 1481150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481150 -515.94993 -515.94993 -117.95824 -251.76448 416.00732 -518.11756 -515.94993 0 1481200 -515.95094 -515.95094 1.6794061 7.1977967 -0.48219679 -1.6773815 -515.95094 0 1481300 -515.95096 -515.95096 -2.654348 -1.783464 -2.88767 -3.2919099 -515.95096 0 1481400 -515.95097 -515.95097 0.14601975 0.15521368 0.069603379 0.21324218 -515.95097 0 1481500 -515.95097 -515.95097 -0.020187819 -0.024950532 -0.014148023 -0.021464903 -515.95097 0 1481510 -515.95097 -515.95097 -0.00068081109 -0.0061986784 0.0083396886 -0.0041834435 -515.95097 0 Loop time of 0.639392 on 1 procs for 360 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 = -515.949934115 -515.950965323 -515.950965323 Force two-norm initial, final = 0.580732 8.87609e-06 Force max component initial, final = 0.409125 6.58353e-06 Final line search alpha, max atom move = 1 6.58353e-06 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54524 | 0.54524 | 0.54524 | 0.0 | 85.27 Neigh | 0.032076 | 0.032076 | 0.032076 | 0.0 | 5.02 Comm | 0.016063 | 0.016063 | 0.016063 | 0.0 | 2.51 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.07 Other | | 0.0455 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27870 ave 27870 max 27870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27870 Ave neighs/atom = 240.259 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1481510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481510 -516.01851 -516.01851 -68.023171 -391.48977 488.88593 -301.46568 -516.01851 0 1481600 -516.01891 -516.01891 8.6297274 9.1775579 17.661458 -0.94983418 -516.01891 0 1481700 -516.01892 -516.01892 5.8318127 6.4018592 8.387188 2.7063908 -516.01892 0 1481800 -516.01893 -516.01893 3.697658 5.3103868 4.0135472 1.7690401 -516.01893 0 1481900 -516.01893 -516.01893 2.5388964 1.5465004 0.51783373 5.5523551 -516.01893 0 1482000 -516.01893 -516.01893 0.095688462 0.11121934 -0.0029250299 0.17877108 -516.01893 0 1482034 -516.01893 -516.01893 0.016425846 -0.027537641 0.046641769 0.030173411 -516.01893 0 Loop time of 0.904519 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 = -516.018514734 -516.018928322 -516.018928322 Force two-norm initial, final = 0.556023 4.97449e-05 Force max component initial, final = 0.386014 3.68169e-05 Final line search alpha, max atom move = 1 3.68169e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77065 | 0.77065 | 0.77065 | 0.0 | 85.20 Neigh | 0.047091 | 0.047091 | 0.047091 | 0.0 | 5.21 Comm | 0.022793 | 0.022793 | 0.022793 | 0.0 | 2.52 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.06 Other | | 0.0633 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27908 ave 27908 max 27908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27908 Ave neighs/atom = 240.586 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1482034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482034 -516.04413 -516.04413 -26.704781 -506.9492 537.4156 -110.58075 -516.04413 0 1482100 -516.04428 -516.04428 5.2040195 7.2087116 0.90961098 7.4937358 -516.04428 0 1482200 -516.04429 -516.04429 1.6874151 1.9271521 2.1001681 1.034925 -516.04429 0 1482300 -516.04429 -516.04429 0.67288001 1.725182 0.96206507 -0.66860706 -516.04429 0 1482400 -516.04429 -516.04429 0.0082282602 -0.24648488 0.24357724 0.02759242 -516.04429 0 1482500 -516.04429 -516.04429 0.00020112314 -0.0093254829 0.0075921672 0.0023366851 -516.04429 0 1482600 -516.04429 -516.04429 4.2560663e-05 9.4206324e-05 7.055333e-05 -3.7077664e-05 -516.04429 0 1482691 -516.04429 -516.04429 -6.5843302e-06 -4.2720696e-06 -3.8355039e-06 -1.1645417e-05 -516.04429 0 Loop time of 1.11193 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 = -516.044128096 -516.044287296 -516.044287296 Force two-norm initial, final = 0.590862 1.02814e-08 Force max component initial, final = 0.424315 9.19481e-09 Final line search alpha, max atom move = 1 9.19481e-09 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99336 | 0.99336 | 0.99336 | 0.0 | 89.34 Neigh | 0.0087922 | 0.0087922 | 0.0087922 | 0.0 | 0.79 Comm | 0.026265 | 0.026265 | 0.026265 | 0.0 | 2.36 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.07 Other | | 0.08261 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27916 ave 27916 max 27916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27916 Ave neighs/atom = 240.655 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 : 1482691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482691 -516.03269 -516.03269 9.565597 -580.66713 559.19771 50.166214 -516.03269 0 1482700 -516.03283 -516.03283 5.3403717 -20.723478 5.1033732 31.641219 -516.03283 0 1482800 -516.03283 -516.03283 0.39594713 0.56128545 0.55363004 0.07292588 -516.03283 0 1482900 -516.03283 -516.03283 -0.81524811 -1.0582196 -0.61511523 -0.77240948 -516.03283 0 1483000 -516.03283 -516.03283 0.022390536 -0.0090911096 0.025489043 0.050773673 -516.03283 0 1483100 -516.03283 -516.03283 -0.0041611038 -0.016304767 -0.019598887 0.023420343 -516.03283 0 1483200 -516.03283 -516.03283 -1.5329345e-05 1.2521924e-05 6.3329459e-05 -0.00012183942 -516.03283 0 1483300 -516.03283 -516.03283 -4.2973582e-08 -7.8529552e-08 4.9474804e-08 -9.9865999e-08 -516.03283 0 1483369 -516.03283 -516.03283 1.3292341e-08 2.3206883e-08 3.022594e-08 -1.35558e-08 -516.03283 0 Loop time of 1.15827 on 1 procs for 678 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.032688958 -516.032831403 -516.032831403 Force two-norm initial, final = 0.637998 3.36946e-11 Force max component initial, final = 0.458457 2.38579e-11 Final line search alpha, max atom move = 1 2.38579e-11 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0387 | 1.0387 | 1.0387 | 0.0 | 89.68 Neigh | 0.0044825 | 0.0044825 | 0.0044825 | 0.0 | 0.39 Comm | 0.027104 | 0.027104 | 0.027104 | 0.0 | 2.34 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.07 Other | | 0.08702 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27916 ave 27916 max 27916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27916 Ave neighs/atom = 240.655 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 : 1483369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483369 -516.05261 -516.05261 -18.537761 -4.9121208 34.91418 -85.615344 -516.05261 0 1483400 -516.05264 -516.05264 0.68715207 -7.704546 7.4043606 2.3616417 -516.05264 0 1483500 -516.05264 -516.05264 0.23817771 0.90993337 -0.87344567 0.67804543 -516.05264 0 1483600 -516.05264 -516.05264 0.35010679 0.83633557 0.25948571 -0.045500909 -516.05264 0 1483700 -516.05264 -516.05264 -0.13579174 0.19016717 0.097067563 -0.69460996 -516.05264 0 1483800 -516.05264 -516.05264 0.11972909 0.017580352 0.079698006 0.26190892 -516.05264 0 1483900 -516.05264 -516.05264 0.00073560114 0.001174957 0.00057400842 0.00045783797 -516.05264 0 1483910 -516.05264 -516.05264 0.00019278195 -7.4523682e-06 0.00036959484 0.00021620338 -516.05264 0 Loop time of 0.936684 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 = -516.052614104 -516.052641548 -516.052641548 Force two-norm initial, final = 0.077411 3.39226e-07 Force max component initial, final = 0.0675967 2.918e-07 Final line search alpha, max atom move = 1 2.918e-07 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83849 | 0.83849 | 0.83849 | 0.0 | 89.52 Neigh | 0.0041332 | 0.0041332 | 0.0041332 | 0.0 | 0.44 Comm | 0.022106 | 0.022106 | 0.022106 | 0.0 | 2.36 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.07 Other | | 0.07115 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27916 ave 27916 max 27916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27916 Ave neighs/atom = 240.655 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 : 1483910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483910 -516.01547 -516.01547 42.487895 -605.04899 567.55291 164.95976 -516.01547 0 1484000 -516.0157 -516.0157 -1.6938037 -1.7953722 -0.95214175 -2.3338972 -516.0157 0 1484100 -516.0157 -516.0157 -0.10055672 -0.10209469 -0.2120774 0.012501918 -516.0157 0 1484131 -516.0157 -516.0157 0.034338196 0.053055674 0.023359635 0.026599279 -516.0157 0 Loop time of 0.377386 on 1 procs for 221 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 = -516.015466548 -516.015698994 -516.015698994 Force two-norm initial, final = 0.669598 5.06115e-05 Force max component initial, final = 0.477705 4.19028e-05 Final line search alpha, max atom move = 1 4.19028e-05 Iterations, force evaluations = 221 442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32412 | 0.32412 | 0.32412 | 0.0 | 85.88 Neigh | 0.017099 | 0.017099 | 0.017099 | 0.0 | 4.53 Comm | 0.0094032 | 0.0094032 | 0.0094032 | 0.0 | 2.49 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.01 Modify | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.06 Other | | 0.02647 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27908 ave 27908 max 27908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27908 Ave neighs/atom = 240.586 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 : 1484131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484131 -515.95854 -515.95854 76.614701 -570.42185 535.14321 265.12274 -515.95854 0 1484200 -515.9589 -515.9589 -0.78697042 0.45840934 1.9162037 -4.7355243 -515.9589 0 1484300 -515.9589 -515.9589 -0.019981495 -0.052714917 -0.087771304 0.080541737 -515.9589 0 1484400 -515.9589 -515.9589 -0.036276611 -0.065021546 -0.024674404 -0.019133883 -515.9589 0 1484500 -515.9589 -515.9589 0.00035556813 0.0054523798 -0.0019930164 -0.002392659 -515.9589 0 1484600 -515.9589 -515.9589 -1.0573456e-09 4.2723932e-08 -4.6759259e-08 8.6329015e-10 -515.9589 0 1484645 -515.9589 -515.9589 -1.0401464e-08 -1.0209388e-08 -1.0446383e-08 -1.0548622e-08 -515.9589 0 Loop time of 0.85889 on 1 procs for 514 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.958541053 -515.958898636 -515.958898636 Force two-norm initial, final = 0.656405 1.87015e-11 Force max component initial, final = 0.450376 8.32829e-12 Final line search alpha, max atom move = 1 8.32829e-12 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75973 | 0.75973 | 0.75973 | 0.0 | 88.45 Neigh | 0.015514 | 0.015514 | 0.015514 | 0.0 | 1.81 Comm | 0.020374 | 0.020374 | 0.020374 | 0.0 | 2.37 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.07 Other | | 0.06257 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27900 ave 27900 max 27900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27900 Ave neighs/atom = 240.517 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 : 1484645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484645 -515.8914 -515.8914 112.67254 -481.50166 479.00659 340.5127 -515.8914 0 1484700 -515.89185 -515.89185 -5.7825153 18.724275 5.8234111 -41.895232 -515.89185 0 1484800 -515.89186 -515.89186 -1.4662175 -1.0999282 -3.2224266 -0.076297936 -515.89186 0 1484900 -515.89186 -515.89186 -0.903647 -0.97730704 -0.24411928 -1.4895147 -515.89186 0 1485000 -515.89186 -515.89186 0.081856796 0.069124374 0.14885837 0.027587647 -515.89186 0 1485100 -515.89186 -515.89186 0.013329459 0.030833195 -0.0085226405 0.017677821 -515.89186 0 1485200 -515.89186 -515.89186 2.4910459e-05 9.2435096e-06 4.3847471e-05 2.1640397e-05 -515.89186 0 1485300 -515.89186 -515.89186 4.7351537e-06 4.5807269e-06 5.6280558e-06 3.9966782e-06 -515.89186 0 1485400 -515.89186 -515.89186 -3.7373921e-09 4.1237632e-10 -1.0099055e-08 -1.525498e-09 -515.89186 0 1485428 -515.89186 -515.89186 1.9674966e-08 6.7212328e-08 4.0716011e-08 -4.8903441e-08 -515.89186 0 Loop time of 1.36126 on 1 procs for 783 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.891397808 -515.891857717 -515.891857717 Force two-norm initial, final = 0.606808 7.50307e-11 Force max component initial, final = 0.380186 5.30861e-11 Final line search alpha, max atom move = 1 5.30861e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2053 | 1.2053 | 1.2053 | 0.0 | 88.54 Neigh | 0.021327 | 0.021327 | 0.021327 | 0.0 | 1.57 Comm | 0.03249 | 0.03249 | 0.03249 | 0.0 | 2.39 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.02 Modify | 0.00092745 | 0.00092745 | 0.00092745 | 0.0 | 0.07 Other | | 0.101 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27937 ave 27937 max 27937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27937 Ave neighs/atom = 240.836 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 : 1485428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485428 -515.82312 -515.82312 147.2819 -350.89162 403.16447 389.57283 -515.82312 0 1485500 -515.82362 -515.82362 10.202168 53.604394 1.8791104 -24.877001 -515.82362 0 1485600 -515.82363 -515.82363 5.1525099e-08 -0.12768895 0.82807761 -0.70038851 -515.82363 0 1485700 -515.82363 -515.82363 -0.16571076 -0.24506617 -0.084957554 -0.16710854 -515.82363 0 1485732 -515.82363 -515.82363 -0.0042015683 0.048599855 -0.019301405 -0.041903154 -515.82363 0 Loop time of 0.534428 on 1 procs for 304 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.823120304 -515.823625127 -515.823625127 Force two-norm initial, final = 0.531102 5.34927e-05 Force max component initial, final = 0.318354 3.83866e-05 Final line search alpha, max atom move = 1 3.83866e-05 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46082 | 0.46082 | 0.46082 | 0.0 | 86.23 Neigh | 0.021671 | 0.021671 | 0.021671 | 0.0 | 4.05 Comm | 0.013125 | 0.013125 | 0.013125 | 0.0 | 2.46 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.07 Other | | 0.03837 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5519 ave 5519 max 5519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 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 : 1485732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485732 -515.76135 -515.76135 170.46054 -205.21896 311.99688 404.60372 -515.76135 0 1485800 -515.76182 -515.76182 -1.3193403 -1.7408045 -1.0364611 -1.1807552 -515.76182 0 1485900 -515.76182 -515.76182 0.4388103 0.63835235 -0.27793425 0.95601281 -515.76182 0 1486000 -515.76182 -515.76182 -0.086203787 0.62859231 -0.46602342 -0.42118025 -515.76182 0 1486100 -515.76182 -515.76182 0.99754763 0.50622847 1.4818035 1.0046109 -515.76182 0 1486200 -515.76182 -515.76182 -0.00025132057 0.0016369368 -0.0011145003 -0.0012763982 -515.76182 0 1486300 -515.76182 -515.76182 7.4317803e-05 -2.9626916e-05 4.2772613e-05 0.00020980771 -515.76182 0 1486400 -515.76182 -515.76182 -8.7352207e-06 -9.9743838e-06 -5.4588345e-06 -1.0772444e-05 -515.76182 0 1486500 -515.76182 -515.76182 7.3362384e-09 9.0192427e-09 1.4588427e-08 -1.5989546e-09 -515.76182 0 1486519 -515.76182 -515.76182 6.8020112e-08 9.941927e-08 8.3385166e-08 2.1255899e-08 -515.76182 0 Loop time of 1.32052 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 = -515.761349506 -515.761820874 -515.761820874 Force two-norm initial, final = 0.444234 1.06168e-10 Force max component initial, final = 0.319521 7.85294e-11 Final line search alpha, max atom move = 1 7.85294e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1692 | 1.1692 | 1.1692 | 0.0 | 88.54 Neigh | 0.023027 | 0.023027 | 0.023027 | 0.0 | 1.74 Comm | 0.031153 | 0.031153 | 0.031153 | 0.0 | 2.36 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.02 Modify | 0.00087357 | 0.00087357 | 0.00087357 | 0.0 | 0.07 Other | | 0.09606 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27939 ave 27939 max 27939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27939 Ave neighs/atom = 240.853 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 : 1486519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486519 -515.71187 -515.71187 163.81305 -95.439132 208.33392 378.54438 -515.71187 0 1486600 -515.71222 -515.71222 -4.7017352 -22.979016 -8.4801191 17.35393 -515.71222 0 1486700 -515.71223 -515.71223 -0.23629064 -1.0210611 0.46641713 -0.15422797 -515.71223 0 1486800 -515.71223 -515.71223 -0.4391042 -0.10380519 -1.9423909 0.72888353 -515.71223 0 1486900 -515.71223 -515.71223 0.0021776702 0.018882371 0.0026932451 -0.015042605 -515.71223 0 1486956 -515.71223 -515.71223 0.00010282767 0.00015296339 -0.00033121023 0.00048672985 -515.71223 0 Loop time of 0.739535 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 = -515.711869766 -515.712225299 -515.712225299 Force two-norm initial, final = 0.357303 1.37941e-06 Force max component initial, final = 0.298974 3.84412e-07 Final line search alpha, max atom move = 1 3.84412e-07 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64568 | 0.64568 | 0.64568 | 0.0 | 87.31 Neigh | 0.022813 | 0.022813 | 0.022813 | 0.0 | 3.08 Comm | 0.017848 | 0.017848 | 0.017848 | 0.0 | 2.41 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 0.07 Other | | 0.05258 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27907 ave 27907 max 27907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27907 Ave neighs/atom = 240.578 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 : 1486956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486956 -515.67865 -515.67865 125.32456 -36.677946 96.567566 316.08405 -515.67865 0 1487000 -515.67883 -515.67883 -6.3510086 -22.897542 0.34817013 3.4963465 -515.67883 0 1487100 -515.67885 -515.67885 0.15850737 0.27587616 -0.66186541 0.86151137 -515.67885 0 1487200 -515.67885 -515.67885 0.5575464 0.48104702 0.78091328 0.41067892 -515.67885 0 1487300 -515.67885 -515.67885 -0.10088821 -0.087316262 -0.021550198 -0.19379816 -515.67885 0 1487327 -515.67885 -515.67885 0.017762268 0.023633487 0.025537891 0.0041154275 -515.67885 0 Loop time of 0.663019 on 1 procs for 371 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.678647534 -515.678847648 -515.678847648 Force two-norm initial, final = 0.267193 3.19135e-05 Force max component initial, final = 0.24967 2.01739e-05 Final line search alpha, max atom move = 1 2.01739e-05 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57388 | 0.57388 | 0.57388 | 0.0 | 86.56 Neigh | 0.025237 | 0.025237 | 0.025237 | 0.0 | 3.81 Comm | 0.016184 | 0.016184 | 0.016184 | 0.0 | 2.44 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.07 Other | | 0.04717 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27927 ave 27927 max 27927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27927 Ave neighs/atom = 240.75 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1487327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487327 -515.66369 -515.66369 67.225772 -8.4147183 -17.501157 227.59319 -515.66369 0 1487400 -515.66376 -515.66376 -0.69525523 -0.73746117 -1.4857594 0.13745492 -515.66376 0 1487500 -515.66377 -515.66377 -0.011520143 -0.0052033872 0.0063042924 -0.035661335 -515.66377 0 1487558 -515.66377 -515.66377 0.0013696468 0.031297494 -0.0101185 -0.017070054 -515.66377 0 Loop time of 0.40246 on 1 procs for 231 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.663689218 -515.663765493 -515.663765493 Force two-norm initial, final = 0.181911 2.94661e-05 Force max component initial, final = 0.179788 2.47248e-05 Final line search alpha, max atom move = 1 2.47248e-05 Iterations, force evaluations = 231 462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34875 | 0.34875 | 0.34875 | 0.0 | 86.65 Neigh | 0.014982 | 0.014982 | 0.014982 | 0.0 | 3.72 Comm | 0.0098395 | 0.0098395 | 0.0098395 | 0.0 | 2.44 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.01 Modify | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.06 Other | | 0.0286 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27937 ave 27937 max 27937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27937 Ave neighs/atom = 240.836 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 : 1487558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487558 -515.66708 -515.66708 1.0348332 12.034466 -129.64137 120.7114 -515.66708 0 1487600 -515.66711 -515.66711 -19.132503 -30.513326 -16.942258 -9.9419247 -515.66711 0 1487700 -515.66711 -515.66711 -0.11018858 -0.46321074 0.31004166 -0.17739665 -515.66711 0 1487800 -515.66711 -515.66711 -0.062519892 -0.019632612 -0.10212048 -0.065806579 -515.66711 0 1487900 -515.66711 -515.66711 -0.0053707942 -0.010839253 0.0077361986 -0.013009328 -515.66711 0 1488000 -515.66711 -515.66711 -1.0239686e-06 -1.4063698e-06 -9.3584694e-07 -7.2968914e-07 -515.66711 0 1488100 -515.66711 -515.66711 -7.3154705e-10 8.1052096e-10 1.125584e-09 -4.1307461e-09 -515.66711 0 1488101 -515.66711 -515.66711 -3.7835713e-09 -1.5925435e-08 -2.6811188e-09 7.2558399e-09 -515.66711 0 Loop time of 0.932063 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 = -515.667075624 -515.667110502 -515.667110502 Force two-norm initial, final = 0.142912 1.49411e-11 Force max component initial, final = 0.102416 1.25809e-11 Final line search alpha, max atom move = 1 1.25809e-11 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82877 | 0.82877 | 0.82877 | 0.0 | 88.92 Neigh | 0.011974 | 0.011974 | 0.011974 | 0.0 | 1.28 Comm | 0.022003 | 0.022003 | 0.022003 | 0.0 | 2.36 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.07 Other | | 0.06851 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27937 ave 27937 max 27937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27937 Ave neighs/atom = 240.836 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 : 1488101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488101 -515.68719 -515.68719 -58.086039 52.865673 -235.72662 8.6028338 -515.68719 0 1488200 -515.68728 -515.68728 -1.6575773 -1.0882804 -2.1489814 -1.7354701 -515.68728 0 1488300 -515.68728 -515.68728 0.14468439 1.5255417 -0.084321058 -1.0071675 -515.68728 0 1488400 -515.68728 -515.68728 0.29969979 0.26253302 0.19466626 0.44190007 -515.68728 0 1488500 -515.68728 -515.68728 0.0032840691 0.073433058 0.02302621 -0.086607061 -515.68728 0 1488600 -515.68728 -515.68728 5.7627033e-05 5.9864877e-05 6.066209e-05 5.2354133e-05 -515.68728 0 1488700 -515.68728 -515.68728 -2.3216206e-08 1.830189e-07 -2.4120593e-07 -1.1461586e-08 -515.68728 0 1488715 -515.68728 -515.68728 -4.2314926e-10 -4.9179687e-09 1.9526573e-09 1.6958636e-09 -515.68728 0 Loop time of 1.0527 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 = -515.687192074 -515.687277994 -515.687277994 Force two-norm initial, final = 0.19803 1.80227e-11 Force max component initial, final = 0.186223 3.88489e-12 Final line search alpha, max atom move = 1 3.88489e-12 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94518 | 0.94518 | 0.94518 | 0.0 | 89.79 Neigh | 0.0048401 | 0.0048401 | 0.0048401 | 0.0 | 0.46 Comm | 0.024028 | 0.024028 | 0.024028 | 0.0 | 2.28 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 0.07 Other | | 0.07779 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5519 ave 5519 max 5519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27945 ave 27945 max 27945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27945 Ave neighs/atom = 240.905 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 : 1488715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488715 -515.721 -515.721 -91.592575 143.88798 -331.34117 -87.324543 -515.721 0 1488800 -515.72119 -515.72119 -0.26203957 0.82112138 -1.1550379 -0.45220216 -515.72119 0 1488900 -515.72119 -515.72119 -0.26164575 0.17840191 -1.0280948 0.064755613 -515.72119 0 1489000 -515.72119 -515.72119 -0.032457039 -0.063691763 -0.065719671 0.032040316 -515.72119 0 1489100 -515.72119 -515.72119 0.00056997729 0.00035245232 0.00067616396 0.00068131559 -515.72119 0 1489200 -515.72119 -515.72119 -1.3580425e-05 -1.4811789e-05 -1.2505727e-05 -1.342376e-05 -515.72119 0 1489279 -515.72119 -515.72119 1.1885878e-07 1.2756657e-07 1.2695155e-07 1.020582e-07 -515.72119 0 Loop time of 0.948377 on 1 procs for 564 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.720997409 -515.721185949 -515.721185949 Force two-norm initial, final = 0.302269 2.01342e-10 Force max component initial, final = 0.261748 1.00759e-10 Final line search alpha, max atom move = 1 1.00759e-10 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85016 | 0.85016 | 0.85016 | 0.0 | 89.64 Neigh | 0.0061853 | 0.0061853 | 0.0061853 | 0.0 | 0.65 Comm | 0.021893 | 0.021893 | 0.021893 | 0.0 | 2.31 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.07 Other | | 0.06938 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511 ave 5511 max 5511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27969 ave 27969 max 27969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27969 Ave neighs/atom = 241.112 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 : 1489279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489279 -515.76402 -515.76402 -100.02367 268.7364 -414.46314 -154.34427 -515.76402 0 1489300 -515.76429 -515.76429 14.035354 28.366662 21.171935 -7.4325341 -515.76429 0 1489400 -515.7643 -515.7643 2.0094136 3.8029789 1.697488 0.52777406 -515.7643 0 1489500 -515.7643 -515.7643 -0.33214921 0.34434921 -2.2121744 0.87137756 -515.7643 0 1489600 -515.7643 -515.7643 -0.071084572 -0.45071344 0.46030177 -0.22284204 -515.7643 0 1489700 -515.7643 -515.7643 -0.011239274 -0.049102619 -0.015372726 0.030757522 -515.7643 0 1489800 -515.7643 -515.7643 -0.00096778924 0.00087293517 -0.0018303892 -0.0019459137 -515.7643 0 1489900 -515.7643 -515.7643 3.640847e-07 1.6477347e-06 4.8200554e-06 -5.3755359e-06 -515.7643 0 1490000 -515.7643 -515.7643 5.2967523e-07 5.8332282e-07 5.5507608e-07 4.5062679e-07 -515.7643 0 1490100 -515.7643 -515.7643 9.9120153e-09 -4.6872337e-08 3.8701868e-08 3.7906515e-08 -515.7643 0 1490131 -515.7643 -515.7643 -1.2030493e-08 -1.1594841e-08 -7.6669553e-09 -1.6829681e-08 -515.7643 0 Loop time of 1.46009 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 = -515.764018521 -515.764301321 -515.764301321 Force two-norm initial, final = 0.416866 2.35756e-11 Force max component initial, final = 0.32739 1.32937e-11 Final line search alpha, max atom move = 1 1.32937e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3017 | 1.3017 | 1.3017 | 0.0 | 89.15 Neigh | 0.016813 | 0.016813 | 0.016813 | 0.0 | 1.15 Comm | 0.03412 | 0.03412 | 0.03412 | 0.0 | 2.34 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00098991 | 0.00098991 | 0.00098991 | 0.0 | 0.07 Other | | 0.1063 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27994 ave 27994 max 27994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27994 Ave neighs/atom = 241.328 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 : 1490131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490131 -515.80997 -515.80997 -93.44554 388.87786 -483.32427 -185.89021 -515.80997 0 1490200 -515.8103 -515.8103 5.2375097 0.62860635 11.587153 3.4967701 -515.8103 0 1490300 -515.8103 -515.8103 -0.56520648 -0.85613738 -0.97693925 0.13745719 -515.8103 0 1490400 -515.8103 -515.8103 -0.0010744733 -0.0028685969 0.0050299114 -0.0053847345 -515.8103 0 1490500 -515.8103 -515.8103 -9.87041e-10 -2.0754145e-05 3.0940348e-05 -1.0189164e-05 -515.8103 0 1490587 -515.8103 -515.8103 2.1987524e-09 1.4368944e-08 -4.8616492e-08 4.0843805e-08 -515.8103 0 Loop time of 0.793642 on 1 procs for 456 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.809973651 -515.810296536 -515.810296536 Force two-norm initial, final = 0.51782 7.39528e-11 Force max component initial, final = 0.381756 3.8405e-11 Final line search alpha, max atom move = 1 3.8405e-11 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70156 | 0.70156 | 0.70156 | 0.0 | 88.40 Neigh | 0.015113 | 0.015113 | 0.015113 | 0.0 | 1.90 Comm | 0.018755 | 0.018755 | 0.018755 | 0.0 | 2.36 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.07 Other | | 0.05757 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28010 ave 28010 max 28010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28010 Ave neighs/atom = 241.466 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 : 1490587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490587 -515.85092 -515.85092 -73.550979 487.70899 -533.92709 -174.43484 -515.85092 0 1490600 -515.85117 -515.85117 -7.4383924 -16.88435 -10.066376 4.6355482 -515.85117 0 1490700 -515.8512 -515.8512 1.1639067 2.2996411 0.79590742 0.39617169 -515.8512 0 1490800 -515.8512 -515.8512 1.2738984 2.1757848 0.54341551 1.1024948 -515.8512 0 1490900 -515.8512 -515.8512 0.41270831 0.42070043 0.42250207 0.39492242 -515.8512 0 1491000 -515.8512 -515.8512 0.0074234038 0.19696219 -0.046773666 -0.12791831 -515.8512 0 1491021 -515.8512 -515.8512 0.03774047 0.034428922 0.017639842 0.061152644 -515.8512 0 Loop time of 0.7455 on 1 procs for 434 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.850916332 -515.851203584 -515.851203584 Force two-norm initial, final = 0.591407 0.000102957 Force max component initial, final = 0.421694 4.82988e-05 Final line search alpha, max atom move = 1 4.82988e-05 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65958 | 0.65958 | 0.65958 | 0.0 | 88.48 Neigh | 0.014323 | 0.014323 | 0.014323 | 0.0 | 1.92 Comm | 0.017502 | 0.017502 | 0.017502 | 0.0 | 2.35 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.07 Other | | 0.05347 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28022 ave 28022 max 28022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28022 Ave neighs/atom = 241.569 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 : 1491021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491021 -515.87787 -515.87787 -42.731523 551.00628 -562.201 -116.99984 -515.87787 0 1491100 -515.87807 -515.87807 -3.0951415 -7.2042358 -3.7509327 1.6697442 -515.87807 0 1491200 -515.87807 -515.87807 -1.8649663 1.2990749 -5.7666912 -1.1272827 -515.87807 0 1491300 -515.87807 -515.87807 -0.54339467 -0.10334701 0.11146336 -1.6383004 -515.87807 0 1491400 -515.87807 -515.87807 0.11410263 0.26519678 -0.34565478 0.42276589 -515.87807 0 1491500 -515.87807 -515.87807 0.01075782 0.0081565462 0.021429184 0.0026877285 -515.87807 0 1491600 -515.87807 -515.87807 -8.0502098e-05 -0.00015241596 -0.00039495121 0.00030586087 -515.87807 0 1491700 -515.87807 -515.87807 1.1664141e-07 -2.991993e-07 7.0745463e-06 -6.4254228e-06 -515.87807 0 1491719 -515.87807 -515.87807 4.955908e-07 4.6533392e-07 4.8213492e-07 5.3930356e-07 -515.87807 0 Loop time of 1.16792 on 1 procs for 698 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.877866943 -515.878066751 -515.878066751 Force two-norm initial, final = 0.629988 9.01094e-10 Force max component initial, final = 0.443999 4.25921e-10 Final line search alpha, max atom move = 1 4.25921e-10 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0373 | 1.0373 | 1.0373 | 0.0 | 88.82 Neigh | 0.018098 | 0.018098 | 0.018098 | 0.0 | 1.55 Comm | 0.027314 | 0.027314 | 0.027314 | 0.0 | 2.34 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.07 Other | | 0.08419 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28026 ave 28026 max 28026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28026 Ave neighs/atom = 241.603 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 : 1491719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491719 -515.88173 -515.88173 -4.5856527 567.31634 -565.01804 -16.055254 -515.88173 0 1491800 -515.88186 -515.88186 0.86099552 0.22085593 1.7552226 0.60690807 -515.88186 0 1491900 -515.88186 -515.88186 -0.12825615 -0.14102198 0.30441804 -0.54816451 -515.88186 0 1492000 -515.88186 -515.88186 -0.090697506 0.093705038 -0.35643081 -0.009366748 -515.88186 0 1492100 -515.88186 -515.88186 0.00062787601 -0.0038112777 0.0029918782 0.0027030275 -515.88186 0 1492200 -515.88186 -515.88186 7.3063615e-05 2.6195449e-05 0.00026445478 -7.1459385e-05 -515.88186 0 1492207 -515.88186 -515.88186 -9.0140512e-05 -0.00014809623 -5.0326689e-05 -7.1998615e-05 -515.88186 0 Loop time of 0.813441 on 1 procs for 488 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.881727009 -515.881859487 -515.881859487 Force two-norm initial, final = 0.632567 2.85279e-07 Force max component initial, final = 0.448023 1.16921e-07 Final line search alpha, max atom move = 1 1.16921e-07 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73202 | 0.73202 | 0.73202 | 0.0 | 89.99 Neigh | 0.0034325 | 0.0034325 | 0.0034325 | 0.0 | 0.42 Comm | 0.018525 | 0.018525 | 0.018525 | 0.0 | 2.28 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.07 Other | | 0.0588 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28028 ave 28028 max 28028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28028 Ave neighs/atom = 241.621 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1492207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492207 -515.85437 -515.85437 37.521574 531.46652 -540.70839 121.8066 -515.85437 0 1492300 -515.85456 -515.85456 -0.19380756 -0.75945089 0.35001553 -0.17198732 -515.85456 0 1492400 -515.85456 -515.85456 0.33848551 2.2859393 1.0091679 -2.2796507 -515.85456 0 1492500 -515.85456 -515.85456 0.11947649 0.066755779 0.345798 -0.054124314 -515.85456 0 1492600 -515.85456 -515.85456 0.37366586 0.61080133 0.52304978 -0.012853524 -515.85456 0 1492700 -515.85456 -515.85456 -0.0073202523 0.0013074284 -0.01278364 -0.010484545 -515.85456 0 1492800 -515.85456 -515.85456 -0.0032198471 -0.0039845501 -0.0029715676 -0.0027034235 -515.85456 0 1492900 -515.85456 -515.85456 0.00034602478 0.0010072436 -0.0010175751 0.0010484058 -515.85456 0 1493000 -515.85456 -515.85456 -4.6340286e-08 7.6857308e-08 3.7860111e-08 -2.5373828e-07 -515.85456 0 1493022 -515.85456 -515.85456 -8.9054921e-07 -1.148695e-06 -6.3032101e-07 -8.9263163e-07 -515.85456 0 Loop time of 1.38196 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 = -515.854366206 -515.854558997 -515.854558997 Force two-norm initial, final = 0.607982 1.29796e-09 Force max component initial, final = 0.427008 9.06945e-10 Final line search alpha, max atom move = 1 9.06945e-10 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2411 | 1.2411 | 1.2411 | 0.0 | 89.81 Neigh | 0.0068135 | 0.0068135 | 0.0068135 | 0.0 | 0.49 Comm | 0.031743 | 0.031743 | 0.031743 | 0.0 | 2.30 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.0009625 | 0.0009625 | 0.0009625 | 0.0 | 0.07 Other | | 0.1011 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28029 ave 28029 max 28029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28029 Ave neighs/atom = 241.629 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 : 1493022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493022 -515.78973 -515.78973 80.979531 446.27106 -489.86293 286.53046 -515.78973 0 1493100 -515.79021 -515.79021 -6.805784 -6.9731409 -0.2054344 -13.238777 -515.79021 0 1493200 -515.79023 -515.79023 -0.056042632 -5.8254753 2.7588083 2.8985391 -515.79023 0 1493300 -515.79023 -515.79023 -0.50862842 -0.37639386 -0.63533945 -0.51415195 -515.79023 0 1493400 -515.79023 -515.79023 0.010074302 0.017076565 0.0038022524 0.0093440885 -515.79023 0 1493500 -515.79023 -515.79023 1.5220612e-05 1.3618119e-05 1.7632152e-05 1.4411564e-05 -515.79023 0 1493600 -515.79023 -515.79023 -2.3480305e-06 -1.4493509e-06 2.3733398e-06 -7.9680804e-06 -515.79023 0 1493695 -515.79023 -515.79023 4.1595056e-09 6.0644443e-09 -1.6205641e-08 2.2619713e-08 -515.79023 0 Loop time of 1.17972 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 = -515.789734462 -515.790232743 -515.790232743 Force two-norm initial, final = 0.578332 2.32735e-11 Force max component initial, final = 0.386866 1.78629e-11 Final line search alpha, max atom move = 1 1.78629e-11 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0451 | 1.0451 | 1.0451 | 0.0 | 88.59 Neigh | 0.019594 | 0.019594 | 0.019594 | 0.0 | 1.66 Comm | 0.027792 | 0.027792 | 0.027792 | 0.0 | 2.36 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.07 Other | | 0.08627 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28033 ave 28033 max 28033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28033 Ave neighs/atom = 241.664 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 : 1493695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493695 -515.68482 -515.68482 124.67078 322.95407 -415.49102 466.54929 -515.68482 0 1493700 -515.68562 -515.68562 -61.565873 -70.921773 -86.168129 -27.607716 -515.68562 0 1493800 -515.68597 -515.68597 0.0024603144 7.1451508 13.080533 -20.218303 -515.68597 0 1493900 -515.68597 -515.68597 -0.28096687 -0.56679801 -0.67318986 0.39708726 -515.68597 0 1494000 -515.68597 -515.68597 -0.23414248 -0.36668687 -0.009321656 -0.32641892 -515.68597 0 1494100 -515.68597 -515.68597 0.028457205 -0.027560938 0.035381418 0.077551135 -515.68597 0 1494200 -515.68597 -515.68597 7.7795807e-07 -3.6110405e-05 -5.849576e-06 4.4293855e-05 -515.68597 0 1494285 -515.68597 -515.68597 1.220951e-07 1.3854509e-07 1.4853247e-07 7.9207738e-08 -515.68597 0 Loop time of 1.05511 on 1 procs for 590 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.684823983 -515.685971989 -515.685971989 Force two-norm initial, final = 0.576775 1.97668e-10 Force max component initial, final = 0.368482 1.17347e-10 Final line search alpha, max atom move = 1 1.17347e-10 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90715 | 0.90715 | 0.90715 | 0.0 | 85.98 Neigh | 0.046849 | 0.046849 | 0.046849 | 0.0 | 4.44 Comm | 0.025848 | 0.025848 | 0.025848 | 0.0 | 2.45 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.07 Other | | 0.07441 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28018 ave 28018 max 28018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28018 Ave neighs/atom = 241.534 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 : 1494285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494285 -515.54033 -515.54033 169.15777 179.76431 -322.92874 650.63773 -515.54033 0 1494300 -515.54216 -515.54216 -13.176846 9.0951604 -39.488081 -9.1376163 -515.54216 0 1494400 -515.54252 -515.54252 -7.6611787 -2.4685546 -6.1510627 -14.363919 -515.54252 0 1494500 -515.54252 -515.54252 1.8146988 1.6994777 2.8375151 0.90710374 -515.54252 0 1494600 -515.54252 -515.54252 -0.41543714 -1.9477964 0.52984439 0.17164056 -515.54252 0 1494700 -515.54252 -515.54252 0.0031176463 0.011309627 0.035513528 -0.037470215 -515.54252 0 1494800 -515.54252 -515.54252 -1.1421175e-06 2.6157446e-05 -5.8622048e-06 -2.3721593e-05 -515.54252 0 1494900 -515.54252 -515.54252 7.7155824e-08 -2.0080579e-06 1.2988924e-06 9.4063298e-07 -515.54252 0 1495000 -515.54252 -515.54252 -1.8761302e-08 -1.2597025e-08 -5.3628822e-08 9.9419413e-09 -515.54252 0 1495018 -515.54252 -515.54252 -1.7969417e-08 -2.3618694e-08 -1.4483408e-08 -1.5806149e-08 -515.54252 0 Loop time of 1.27071 on 1 procs for 733 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.540326332 -515.542523248 -515.542523248 Force two-norm initial, final = 0.629048 2.79355e-11 Force max component initial, final = 0.513938 1.86596e-11 Final line search alpha, max atom move = 1 1.86596e-11 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1007 | 1.1007 | 1.1007 | 0.0 | 86.62 Neigh | 0.047916 | 0.047916 | 0.047916 | 0.0 | 3.77 Comm | 0.031469 | 0.031469 | 0.031469 | 0.0 | 2.48 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.02 Modify | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.07 Other | | 0.08954 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27996 ave 27996 max 27996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27996 Ave neighs/atom = 241.345 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 : 1495018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495018 -515.36088 -515.36088 216.77789 39.536752 -219.31115 830.10808 -515.36088 0 1495100 -515.36447 -515.36447 47.148575 70.850472 0.26268335 70.332571 -515.36447 0 1495200 -515.36452 -515.36452 0.95681261 0.44830968 0.42404742 1.9980807 -515.36452 0 1495300 -515.36452 -515.36452 0.0066570131 -0.062479195 0.015800854 0.06664938 -515.36452 0 1495400 -515.36452 -515.36452 0.0039868232 0.0033018523 0.0050527104 0.0036059068 -515.36452 0 1495500 -515.36452 -515.36452 -1.6660324e-07 -5.6763414e-07 -8.7794873e-07 9.4577315e-07 -515.36452 0 1495526 -515.36452 -515.36452 1.6524612e-08 2.2443771e-08 1.832606e-08 8.8040035e-09 -515.36452 0 Loop time of 0.883247 on 1 procs for 508 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.360877567 -515.364521038 -515.364521038 Force two-norm initial, final = 0.731793 3.06408e-11 Force max component initial, final = 0.655819 1.77374e-11 Final line search alpha, max atom move = 1 1.77374e-11 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75272 | 0.75272 | 0.75272 | 0.0 | 85.22 Neigh | 0.047379 | 0.047379 | 0.047379 | 0.0 | 5.36 Comm | 0.021725 | 0.021725 | 0.021725 | 0.0 | 2.46 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.07 Other | | 0.06066 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27980 ave 27980 max 27980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27980 Ave neighs/atom = 241.207 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 : 1495526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495526 -515.15487 -515.15487 272.01053 -72.824292 -112.61068 1001.4666 -515.15487 0 1495600 -515.16027 -515.16027 3.9522532 1.4714425 14.13014 -3.7448233 -515.16027 0 1495700 -515.16032 -515.16032 5.1604055 3.0902293 4.9207185 7.4702685 -515.16032 0 1495800 -515.16032 -515.16032 -0.85202167 -3.4621014 -0.057420511 0.96345687 -515.16032 0 1495900 -515.16032 -515.16032 -0.27004986 -0.48744035 -0.24091856 -0.081790664 -515.16032 0 1496000 -515.16032 -515.16032 -0.11608261 -0.17156843 -0.082925575 -0.093753816 -515.16032 0 1496100 -515.16032 -515.16032 -0.012542684 0.0008210769 -0.042132203 0.003683073 -515.16032 0 1496200 -515.16032 -515.16032 -0.010413678 -0.032469746 0.0016594221 -0.00043071119 -515.16032 0 1496288 -515.16032 -515.16032 -4.7764563e-05 -5.6992229e-05 -3.8217503e-05 -4.8083957e-05 -515.16032 0 Loop time of 1.32185 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 = -515.15487473 -515.160320109 -515.160320109 Force two-norm initial, final = 0.861838 1.57301e-07 Force max component initial, final = 0.791397 4.50601e-08 Final line search alpha, max atom move = 1 4.50601e-08 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1485 | 1.1485 | 1.1485 | 0.0 | 86.88 Neigh | 0.0469 | 0.0469 | 0.0469 | 0.0 | 3.55 Comm | 0.031733 | 0.031733 | 0.031733 | 0.0 | 2.40 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00092173 | 0.00092173 | 0.00092173 | 0.0 | 0.07 Other | | 0.09365 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27968 ave 27968 max 27968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27968 Ave neighs/atom = 241.103 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 : 1496288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496288 -514.93398 -514.93398 341.40898 -132.79985 -10.537498 1167.5643 -514.93398 0 1496300 -514.93966 -514.93966 -100.98609 -92.882569 -312.94045 102.86475 -514.93966 0 1496400 -514.94153 -514.94153 -20.026967 -44.274514 -11.263931 -4.5424562 -514.94153 0 1496500 -514.94153 -514.94153 -1.6417307 1.350815 -3.1909708 -3.0850363 -514.94153 0 1496600 -514.94153 -514.94153 -0.43964588 -0.83920586 -0.17094976 -0.30878202 -514.94153 0 1496700 -514.94153 -514.94153 0.047695616 0.11017297 0.08157579 -0.048661912 -514.94153 0 1496800 -514.94153 -514.94153 0.15469642 0.12278688 0.24546752 0.09583488 -514.94153 0 1496850 -514.94153 -514.94153 -0.0073410503 -0.0025877367 -0.012761589 -0.0066738251 -514.94153 0 Loop time of 1.03482 on 1 procs for 562 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.933977738 -514.941531476 -514.941531476 Force two-norm initial, final = 0.998697 1.37175e-05 Force max component initial, final = 0.922972 1.00917e-05 Final line search alpha, max atom move = 1 1.00917e-05 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88638 | 0.88638 | 0.88638 | 0.0 | 85.66 Neigh | 0.047645 | 0.047645 | 0.047645 | 0.0 | 4.60 Comm | 0.025544 | 0.025544 | 0.025544 | 0.0 | 2.47 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.07 Other | | 0.07442 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27964 ave 27964 max 27964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27964 Ave neighs/atom = 241.069 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 : 1496850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496850 -514.71226 -514.71226 419.52574 -130.88546 77.80947 1311.6532 -514.71226 0 1496900 -514.72152 -514.72152 -32.721987 -81.341289 -24.109691 7.2850181 -514.72152 0 1497000 -514.72196 -514.72196 10.358828 11.085335 -1.3267277 21.317876 -514.72196 0 1497100 -514.72198 -514.72198 4.7643189 9.8815818 5.0766068 -0.66523185 -514.72198 0 1497200 -514.72198 -514.72198 -1.0641801 1.0825905 -5.8860692 1.6109382 -514.72198 0 1497300 -514.72198 -514.72198 0.16594835 0.15784701 0.16559985 0.17439818 -514.72198 0 1497328 -514.72198 -514.72198 -0.0039719242 -0.00042990747 0.0030657481 -0.014551613 -514.72198 0 Loop time of 0.940597 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 = -514.712260971 -514.721982304 -514.721982304 Force two-norm initial, final = 1.1166 2.4318e-05 Force max component initial, final = 1.03736 1.15084e-05 Final line search alpha, max atom move = 1 1.15084e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75527 | 0.75527 | 0.75527 | 0.0 | 80.30 Neigh | 0.09501 | 0.09501 | 0.09501 | 0.0 | 10.10 Comm | 0.025243 | 0.025243 | 0.025243 | 0.0 | 2.68 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.07 Other | | 0.06431 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27956 ave 27956 max 27956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27956 Ave neighs/atom = 241 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 : 1497328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497328 -514.50417 -514.50417 485.94733 -79.165215 142.33838 1394.6688 -514.50417 0 1497400 -514.51539 -514.51539 -70.879684 -97.003318 -69.048273 -46.587461 -514.51539 0 1497500 -514.51556 -514.51556 0.16561125 -1.1914588 -9.7707233 11.459016 -514.51556 0 1497600 -514.51556 -514.51556 1.4624901 -0.16188999 4.2744787 0.27488167 -514.51556 0 1497700 -514.51556 -514.51556 0.024284083 0.12030449 -0.028148415 -0.019303824 -514.51556 0 1497795 -514.51556 -514.51556 -0.13974846 -0.053192415 -0.17065293 -0.19540003 -514.51556 0 Loop time of 0.865851 on 1 procs for 467 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.504168483 -514.515560627 -514.515560627 Force two-norm initial, final = 1.18265 0.00021238 Force max component initial, final = 1.10371 0.000154641 Final line search alpha, max atom move = 1 0.000154641 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73324 | 0.73324 | 0.73324 | 0.0 | 84.68 Neigh | 0.049314 | 0.049314 | 0.049314 | 0.0 | 5.70 Comm | 0.02173 | 0.02173 | 0.02173 | 0.0 | 2.51 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 0.06 Other | | 0.06091 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27914 ave 27914 max 27914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27914 Ave neighs/atom = 240.638 Neighbor list builds = 71 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1497795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497795 -514.32175 -514.32175 528.25524 7.0419669 179.43551 1398.2882 -514.32175 0 1497800 -514.32814 -514.32814 -523.35111 -440.17657 -436.65234 -693.22441 -514.32814 0 1497900 -514.33374 -514.33374 -42.606367 -112.27173 -57.901744 42.354371 -514.33374 0 1498000 -514.33382 -514.33382 0.26922747 -1.4939128 3.5342566 -1.2326614 -514.33382 0 1498100 -514.33382 -514.33382 -0.83855075 -1.2751318 -0.93641269 -0.30410771 -514.33382 0 1498200 -514.33382 -514.33382 0.0088342106 0.04375207 0.12863115 -0.14588059 -514.33382 0 1498268 -514.33382 -514.33382 8.4448682e-05 0.00010340097 -0.0011180956 0.0012680407 -514.33382 0 Loop time of 0.840594 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 = -514.321748025 -514.333821814 -514.333821814 Force two-norm initial, final = 1.18375 1.55966e-06 Force max component initial, final = 1.10743 1.00438e-06 Final line search alpha, max atom move = 1 1.00438e-06 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70012 | 0.70012 | 0.70012 | 0.0 | 83.29 Neigh | 0.061299 | 0.061299 | 0.061299 | 0.0 | 7.29 Comm | 0.021667 | 0.021667 | 0.021667 | 0.0 | 2.58 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.06 Other | | 0.05687 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27865 ave 27865 max 27865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27865 Ave neighs/atom = 240.216 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 : 1498268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498268 -514.17287 -514.17287 544.29569 114.32752 194.22768 1324.3319 -514.17287 0 1498300 -514.18258 -514.18258 95.505257 155.76561 77.628374 53.121789 -514.18258 0 1498400 -514.18431 -514.18431 36.321157 29.602765 21.359331 58.001375 -514.18431 0 1498500 -514.18442 -514.18442 2.4672443 4.1400572 0.35203428 2.9096413 -514.18442 0 1498600 -514.18442 -514.18442 1.9439528 0.66667452 4.5359939 0.6291898 -514.18442 0 1498700 -514.18442 -514.18442 -0.24534399 2.2411462 -1.7521502 -1.225028 -514.18442 0 1498800 -514.18442 -514.18442 -0.016761561 -0.020373313 -0.01556881 -0.014342561 -514.18442 0 1498900 -514.18442 -514.18442 0.0025312001 0.00025677421 0.0038902581 0.003446568 -514.18442 0 1499000 -514.18442 -514.18442 0.00015487041 0.0001596239 0.00015731355 0.00014767379 -514.18442 0 1499100 -514.18442 -514.18442 1.1345936e-08 4.7040157e-08 1.5709163e-08 -2.8711511e-08 -514.18442 0 1499133 -514.18442 -514.18442 -5.5444823e-09 -6.5494779e-09 -7.2921943e-09 -2.7917746e-09 -514.18442 0 Loop time of 1.56726 on 1 procs for 865 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.172865182 -514.184422005 -514.184422005 Force two-norm initial, final = 1.12463 1.28706e-11 Force max component initial, final = 1.0498 5.78526e-12 Final line search alpha, max atom move = 1 5.78526e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3359 | 1.3359 | 1.3359 | 0.0 | 85.24 Neigh | 0.078456 | 0.078456 | 0.078456 | 0.0 | 5.01 Comm | 0.039382 | 0.039382 | 0.039382 | 0.0 | 2.51 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.02 Modify | 0.0010808 | 0.0010808 | 0.0010808 | 0.0 | 0.07 Other | | 0.1122 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27786 ave 27786 max 27786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27786 Ave neighs/atom = 239.534 Neighbor list builds = 108 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1499133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499133 -514.06075 -514.06075 535.85598 227.52416 194.49274 1185.551 -514.06075 0 1499200 -514.07041 -514.07041 -111.00691 -38.509742 -219.63999 -74.871003 -514.07041 0 1499300 -514.0707 -514.0707 -1.5646821 -0.26508027 1.9318904 -6.3608563 -514.0707 0 1499400 -514.0707 -514.0707 0.64500242 0.40661427 -2.2297995 3.7581925 -514.0707 0 1499500 -514.0707 -514.0707 0.016143003 0.085360594 -0.085935149 0.049003565 -514.0707 0 1499600 -514.0707 -514.0707 -0.0031455055 0.00063645337 -0.00751873 -0.00255424 -514.0707 0 Loop time of 0.897679 on 1 procs for 467 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.060747433 -514.070701953 -514.070701953 Force two-norm initial, final = 1.01975 7.39576e-06 Force max component initial, final = 0.940706 5.97121e-06 Final line search alpha, max atom move = 1 5.97121e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74044 | 0.74044 | 0.74044 | 0.0 | 82.48 Neigh | 0.069924 | 0.069924 | 0.069924 | 0.0 | 7.79 Comm | 0.023421 | 0.023421 | 0.023421 | 0.0 | 2.61 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.06 Other | | 0.06322 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27723 ave 27723 max 27723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27723 Ave neighs/atom = 238.991 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 : 1499600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499600 -513.98425 -513.98425 488.56158 301.68549 175.84746 988.15179 -513.98425 0 1499700 -513.99159 -513.99159 3.9815084 -28.379683 8.8643703 31.459838 -513.99159 0 1499800 -513.99163 -513.99163 -0.2719433 -4.8339842 -4.4270014 8.4451557 -513.99163 0 1499900 -513.99163 -513.99163 0.84246226 1.0961939 -0.36285394 1.7940468 -513.99163 0 1500000 -513.99163 -513.99163 0.91541216 2.5911976 -0.4697006 0.62473945 -513.99163 0 1500100 -513.99163 -513.99163 0.18695714 0.48886511 -0.024702232 0.096708557 -513.99163 0 1500200 -513.99163 -513.99163 0.035478969 0.028879641 0.05236764 0.025189624 -513.99163 0 1500300 -513.99163 -513.99163 0.035815161 0.0015835404 0.071553536 0.034308408 -513.99163 0 1500400 -513.99163 -513.99163 2.0451825e-05 1.8186433e-05 1.8805995e-05 2.4363047e-05 -513.99163 0 1500500 -513.99163 -513.99163 -2.2074207e-08 -2.7899579e-08 -2.3056559e-08 -1.5266482e-08 -513.99163 0 1500501 -513.99163 -513.99163 3.2555547e-07 3.3144109e-07 3.0605097e-07 3.3917434e-07 -513.99163 0 Loop time of 1.58803 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 = -513.984245387 -513.991631401 -513.991631401 Force two-norm initial, final = 0.870034 4.63094e-10 Force max component initial, final = 0.784862 2.69446e-10 Final line search alpha, max atom move = 1 2.69446e-10 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3739 | 1.3739 | 1.3739 | 0.0 | 86.51 Neigh | 0.059536 | 0.059536 | 0.059536 | 0.0 | 3.75 Comm | 0.039051 | 0.039051 | 0.039051 | 0.0 | 2.46 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.01 Modify | 0.0010333 | 0.0010333 | 0.0010333 | 0.0 | 0.07 Other | | 0.1143 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27707 ave 27707 max 27707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27707 Ave neighs/atom = 238.853 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 : 1500501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500501 -513.938 -513.938 390.67221 300.59277 135.35686 736.067 -513.938 0 1500600 -513.94227 -513.94227 -5.7807173 -2.3842636 -12.948981 -2.0089079 -513.94227 0 1500700 -513.94231 -513.94231 0.82993655 3.4870696 1.0092745 -2.0065345 -513.94231 0 1500800 -513.94231 -513.94231 -1.3371797 -1.9428629 -2.1159462 0.047270056 -513.94231 0 1500900 -513.94231 -513.94231 0.46320483 0.29809023 0.73484845 0.35667581 -513.94231 0 1501000 -513.94231 -513.94231 -0.095374006 0.0023359511 -0.024418239 -0.26403973 -513.94231 0 1501100 -513.94231 -513.94231 0.003312656 0.0023846718 -0.00012914887 0.0076824451 -513.94231 0 1501200 -513.94231 -513.94231 -0.0012131475 -0.00075216825 -0.00026837596 -0.0026188982 -513.94231 0 1501300 -513.94231 -513.94231 -1.2968497e-05 -2.4995519e-05 3.1220401e-05 -4.5130372e-05 -513.94231 0 1501390 -513.94231 -513.94231 -1.0118226e-08 1.2407847e-07 -1.6809166e-07 1.3658518e-08 -513.94231 0 Loop time of 1.58103 on 1 procs for 889 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.937995489 -513.942310589 -513.942310589 Force two-norm initial, final = 0.666794 1.77357e-10 Force max component initial, final = 0.585184 1.3373e-10 Final line search alpha, max atom move = 1 1.3373e-10 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3605 | 1.3605 | 1.3605 | 0.0 | 86.05 Neigh | 0.065479 | 0.065479 | 0.065479 | 0.0 | 4.14 Comm | 0.039319 | 0.039319 | 0.039319 | 0.0 | 2.49 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.0010455 | 0.0010455 | 0.0010455 | 0.0 | 0.07 Other | | 0.1145 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27687 ave 27687 max 27687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27687 Ave neighs/atom = 238.681 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 : 1501390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501390 -513.91473 -513.91473 248.29344 219.5345 79.615009 445.73081 -513.91473 0 1501400 -513.91559 -513.91559 -30.89261 -11.382583 -11.382731 -69.912517 -513.91559 0 1501500 -513.91638 -513.91638 -25.799532 -41.073891 -43.820062 7.4953561 -513.91638 0 1501600 -513.91639 -513.91639 0.37991055 -1.5601727 1.8647876 0.83511673 -513.91639 0 1501700 -513.91639 -513.91639 -0.03521201 0.48674055 -0.59757414 0.0051975621 -513.91639 0 1501800 -513.91639 -513.91639 0.005445664 0.0096842059 0.00097814842 0.0056746378 -513.91639 0 1501900 -513.91639 -513.91639 -3.5198535e-05 -0.0015970638 0.00029783197 0.0011936362 -513.91639 0 1502000 -513.91639 -513.91639 -1.4714784e-05 1.3423681e-05 -3.7254369e-05 -2.0313663e-05 -513.91639 0 1502100 -513.91639 -513.91639 -8.1014574e-08 -4.1805064e-07 -4.5404585e-07 6.2905276e-07 -513.91639 0 1502200 -513.91639 -513.91639 -8.2223921e-09 -4.4574631e-09 -1.2220293e-08 -7.9894196e-09 -513.91639 0 1502210 -513.91639 -513.91639 -7.6840658e-09 -8.0389235e-09 -1.1221803e-08 -3.7914713e-09 -513.91639 0 Loop time of 1.40362 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 = -513.914728518 -513.916391869 -513.916391869 Force two-norm initial, final = 0.414999 1.30352e-11 Force max component initial, final = 0.354627 8.93226e-12 Final line search alpha, max atom move = 1 8.93226e-12 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2085 | 1.2085 | 1.2085 | 0.0 | 86.10 Neigh | 0.058956 | 0.058956 | 0.058956 | 0.0 | 4.20 Comm | 0.034784 | 0.034784 | 0.034784 | 0.0 | 2.48 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.02 Modify | 0.00088072 | 0.00088072 | 0.00088072 | 0.0 | 0.06 Other | | 0.1002 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27657 ave 27657 max 27657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27657 Ave neighs/atom = 238.422 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 : 1502210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502210 -513.90874 -513.90874 78.827574 82.281829 16.234125 137.96677 -513.90874 0 1502300 -513.90895 -513.90895 -1.4454377 -3.4920841 -2.0935693 1.2493401 -513.90895 0 1502400 -513.90896 -513.90896 -0.62327352 1.1427327 -1.7229139 -1.2896394 -513.90896 0 1502500 -513.90896 -513.90896 -1.4982578 -1.7314303 -0.087169876 -2.6761732 -513.90896 0 1502600 -513.90896 -513.90896 1.8320949 2.0801848 1.949591 1.4665089 -513.90896 0 1502700 -513.90896 -513.90896 -0.31270621 -0.59249144 -0.37644997 0.030822783 -513.90896 0 1502800 -513.90896 -513.90896 -0.13489258 -0.092332941 0.073743311 -0.3860881 -513.90896 0 1502900 -513.90896 -513.90896 0.21843138 0.13423679 0.019604794 0.50145256 -513.90896 0 1503000 -513.90896 -513.90896 -0.011959899 -0.04192803 -0.016673192 0.022721524 -513.90896 0 1503100 -513.90896 -513.90896 -1.6612523e-05 0.00012419229 -0.0002496055 7.5575641e-05 -513.90896 0 1503120 -513.90896 -513.90896 -0.00058647767 -0.00065558162 -0.00063226888 -0.00047158251 -513.90896 0 Loop time of 1.51705 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 = -513.908744893 -513.908958942 -513.908958942 Force two-norm initial, final = 0.134153 8.68117e-07 Force max component initial, final = 0.109819 5.21892e-07 Final line search alpha, max atom move = 1 5.21892e-07 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.336 | 1.336 | 1.336 | 0.0 | 88.06 Neigh | 0.032839 | 0.032839 | 0.032839 | 0.0 | 2.16 Comm | 0.03667 | 0.03667 | 0.03667 | 0.0 | 2.42 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.02 Modify | 0.0010827 | 0.0010827 | 0.0010827 | 0.0 | 0.07 Other | | 0.1103 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27643 ave 27643 max 27643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27643 Ave neighs/atom = 238.302 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 : 1503120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503120 -513.91801 -513.91801 -98.784875 -75.205109 -49.20278 -171.94674 -513.91801 0 1503200 -513.91828 -513.91828 18.372013 24.659428 30.788419 -0.33180728 -513.91828 0 1503300 -513.91831 -513.91831 6.201232 2.1446178 8.3516789 8.1073994 -513.91831 0 1503400 -513.91831 -513.91831 0.69445627 -2.4217612 2.2311885 2.2739415 -513.91831 0 1503500 -513.91831 -513.91831 -3.8668713 -7.0859551 -1.8182187 -2.6964401 -513.91831 0 1503600 -513.91831 -513.91831 -0.032409468 -0.14251172 0.064846453 -0.019563137 -513.91831 0 1503700 -513.91831 -513.91831 0.0006803386 -0.0017543918 0.019741429 -0.015946022 -513.91831 0 1503726 -513.91831 -513.91831 -0.00023736593 -0.004746453 0.0035504893 0.00048386586 -513.91831 0 Loop time of 1.09451 on 1 procs for 606 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.918010245 -513.918312642 -513.918312642 Force two-norm initial, final = 0.160887 5.47619e-06 Force max component initial, final = 0.136887 3.77804e-06 Final line search alpha, max atom move = 1 3.77804e-06 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92562 | 0.92562 | 0.92562 | 0.0 | 84.57 Neigh | 0.061618 | 0.061618 | 0.061618 | 0.0 | 5.63 Comm | 0.027775 | 0.027775 | 0.027775 | 0.0 | 2.54 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.06 Other | | 0.07864 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27657 ave 27657 max 27657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27657 Ave neighs/atom = 238.422 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 : 1503726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503726 -513.94459 -513.94459 -267.47078 -215.90372 -112.59927 -473.90936 -513.94459 0 1503800 -513.94641 -513.94641 -47.374072 -89.801484 -16.78954 -35.531193 -513.94641 0 1503900 -513.9465 -513.9465 -0.95362071 -2.9519484 -0.31584452 0.40693082 -513.9465 0 1504000 -513.9465 -513.9465 0.84011388 3.0479576 1.2251421 -1.7527581 -513.9465 0 1504100 -513.9465 -513.9465 -0.044159142 0.10983754 -0.3525676 0.11025264 -513.9465 0 1504200 -513.9465 -513.9465 -0.024325175 -0.026059998 -0.015243053 -0.031672472 -513.9465 0 1504300 -513.9465 -513.9465 -0.020823906 -0.061946615 -0.037281305 0.036756202 -513.9465 0 1504400 -513.9465 -513.9465 -0.020454993 -0.01804019 -0.011742595 -0.031582195 -513.9465 0 1504500 -513.9465 -513.9465 2.4478357e-06 -3.5100495e-05 1.9822508e-05 2.2621493e-05 -513.9465 0 1504600 -513.9465 -513.9465 2.5814116e-06 3.8728989e-06 3.1721869e-06 6.9914894e-07 -513.9465 0 1504614 -513.9465 -513.9465 6.9852928e-09 -2.0240074e-06 3.0513058e-06 -1.0063426e-06 -513.9465 0 Loop time of 1.51922 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 = -513.944590085 -513.946503284 -513.946503284 Force two-norm initial, final = 0.439063 3.03599e-09 Force max component initial, final = 0.377209 2.42753e-09 Final line search alpha, max atom move = 1 2.42753e-09 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3106 | 1.3106 | 1.3106 | 0.0 | 86.27 Neigh | 0.060986 | 0.060986 | 0.060986 | 0.0 | 4.01 Comm | 0.037809 | 0.037809 | 0.037809 | 0.0 | 2.49 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.02 Modify | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 0.06 Other | | 0.1086 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27673 ave 27673 max 27673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27673 Ave neighs/atom = 238.56 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 : 1504614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504614 -513.99403 -513.99403 -411.04333 -305.58409 -169.55724 -757.98865 -513.99403 0 1504700 -513.99836 -513.99836 53.776297 115.65972 -43.267144 88.936316 -513.99836 0 1504800 -513.99873 -513.99873 2.4493297 2.8446888 2.8307681 1.6725321 -513.99873 0 1504900 -513.99873 -513.99873 -2.5696594 -2.0714515 -0.56697647 -5.0705502 -513.99873 0 1505000 -513.99874 -513.99874 -1.2389481 1.4984198 1.0556529 -6.2709171 -513.99874 0 1505100 -513.99874 -513.99874 0.0092373147 0.070630137 -0.10010995 0.057191757 -513.99874 0 1505200 -513.99874 -513.99874 6.3075472e-05 0.0016352108 0.00015210162 -0.001598086 -513.99874 0 1505300 -513.99874 -513.99874 1.616877e-06 -3.6788889e-06 4.2442539e-07 8.1050943e-06 -513.99874 0 1505400 -513.99874 -513.99874 1.2300854e-07 -9.5792875e-07 1.0741759e-06 2.527785e-07 -513.99874 0 1505468 -513.99874 -513.99874 -1.5185224e-08 -8.8558332e-09 -1.9534025e-08 -1.7165815e-08 -513.99874 0 Loop time of 1.54371 on 1 procs for 854 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.99402707 -513.998735579 -513.998735579 Force two-norm initial, final = 0.688727 2.98587e-11 Force max component initial, final = 0.603017 1.5529e-11 Final line search alpha, max atom move = 1 1.5529e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3058 | 1.3058 | 1.3058 | 0.0 | 84.59 Neigh | 0.086571 | 0.086571 | 0.086571 | 0.0 | 5.61 Comm | 0.039342 | 0.039342 | 0.039342 | 0.0 | 2.55 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.00099158 | 0.00099158 | 0.00099158 | 0.0 | 0.06 Other | | 0.1108 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27690 ave 27690 max 27690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27690 Ave neighs/atom = 238.707 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 : 1505468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505468 -514.07357 -514.07357 -519.40554 -327.48012 -213.72377 -1017.0127 -514.07357 0 1505500 -514.07956 -514.07956 -55.119266 73.85114 -179.12573 -60.083211 -514.07956 0 1505600 -514.08153 -514.08153 71.937428 72.549602 128.00845 15.254237 -514.08153 0 1505700 -514.08161 -514.08161 3.5358312 10.481859 -4.3638244 4.4894595 -514.08161 0 1505800 -514.08162 -514.08162 -0.89451201 -4.1458726 0.038701187 1.4236354 -514.08162 0 1505900 -514.08162 -514.08162 1.02131 0.79290686 1.5542385 0.71678458 -514.08162 0 1506000 -514.08162 -514.08162 0.052003382 0.04782773 0.049760551 0.058421864 -514.08162 0 1506100 -514.08162 -514.08162 -0.0079401433 -0.010074866 0.0024621302 -0.016207694 -514.08162 0 1506200 -514.08162 -514.08162 -0.0026429135 0.002144695 0.0072358014 -0.017309237 -514.08162 0 1506257 -514.08162 -514.08162 6.1747082e-06 -0.00023376765 0.000210889 4.1402781e-05 -514.08162 0 Loop time of 1.43311 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 = -514.073573515 -514.081617341 -514.081617341 Force two-norm initial, final = 0.901355 2.53202e-07 Force max component initial, final = 0.808454 1.85665e-07 Final line search alpha, max atom move = 1 1.85665e-07 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2051 | 1.2051 | 1.2051 | 0.0 | 84.09 Neigh | 0.088168 | 0.088168 | 0.088168 | 0.0 | 6.15 Comm | 0.036701 | 0.036701 | 0.036701 | 0.0 | 2.56 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.02 Modify | 0.00089979 | 0.00089979 | 0.00089979 | 0.0 | 0.06 Other | | 0.102 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27708 ave 27708 max 27708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27708 Ave neighs/atom = 238.862 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 : 1506257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506257 -514.18959 -514.18959 -592.57782 -285.84868 -236.9136 -1254.9712 -514.18959 0 1506300 -514.19967 -514.19967 8.6520899 113.87304 -47.356115 -40.560658 -514.19967 0 1506400 -514.20083 -514.20083 -33.844652 -62.333751 -21.378855 -17.821348 -514.20083 0 1506500 -514.20084 -514.20084 1.116376 1.2065799 0.8356856 1.3068625 -514.20084 0 1506600 -514.20084 -514.20084 -0.11201885 -0.11465109 -0.085793572 -0.13561188 -514.20084 0 1506700 -514.20084 -514.20084 -6.9673536e-05 -0.0012750482 0.0010471054 1.8922211e-05 -514.20084 0 1506800 -514.20084 -514.20084 -9.5144286e-06 -7.0624314e-06 -8.6195203e-06 -1.2861334e-05 -514.20084 0 1506900 -514.20084 -514.20084 -2.3115267e-08 3.2723208e-07 -3.1027201e-07 -8.6305871e-08 -514.20084 0 1506977 -514.20084 -514.20084 -3.2438917e-08 4.869501e-08 6.0223289e-09 -1.5203409e-07 -514.20084 0 Loop time of 1.25365 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 = -514.18959429 -514.200841728 -514.200841728 Force two-norm initial, final = 1.08484 1.28e-10 Force max component initial, final = 0.996645 1.20717e-10 Final line search alpha, max atom move = 1 1.20717e-10 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0691 | 1.0691 | 1.0691 | 0.0 | 85.28 Neigh | 0.062925 | 0.062925 | 0.062925 | 0.0 | 5.02 Comm | 0.031358 | 0.031358 | 0.031358 | 0.0 | 2.50 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.07 Other | | 0.0893 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27769 ave 27769 max 27769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27769 Ave neighs/atom = 239.388 Neighbor list builds = 92 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1506977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506977 -514.34538 -514.34538 -630.95659 -197.96549 -236.45793 -1458.4464 -514.34538 0 1507000 -514.35637 -514.35637 463.42817 1074.6132 227.22275 88.448556 -514.35637 0 1507100 -514.35869 -514.35869 2.0576425 59.157977 -15.995914 -36.989136 -514.35869 0 1507200 -514.35891 -514.35891 20.392849 16.274645 36.826294 8.0776081 -514.35891 0 1507300 -514.35893 -514.35893 -3.6612835 -5.1744337 0.68044358 -6.4898603 -514.35893 0 1507400 -514.35893 -514.35893 1.7990932 1.0273673 2.848817 1.5210952 -514.35893 0 1507500 -514.35893 -514.35893 -1.0703667 -0.80641406 -0.97003783 -1.4346482 -514.35893 0 1507600 -514.35893 -514.35893 -0.014081661 0.016400177 -0.028379942 -0.030265219 -514.35893 0 1507700 -514.35893 -514.35893 -0.065325164 -0.11779818 -0.091917698 0.013740385 -514.35893 0 1507800 -514.35893 -514.35893 -5.2157858e-06 -6.3769223e-06 -6.401161e-06 -2.8692741e-06 -514.35893 0 1507900 -514.35893 -514.35893 -1.2449153e-07 -1.6825652e-07 -2.8411912e-06 2.6359731e-06 -514.35893 0 1507950 -514.35893 -514.35893 -4.2045487e-09 -8.5517566e-09 -2.8176172e-09 -1.2442722e-09 -514.35893 0 Loop time of 1.73555 on 1 procs for 973 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.3453763 -514.358932963 -514.358932963 Force two-norm initial, final = 1.23693 1.27007e-11 Force max component initial, final = 1.157 6.77681e-12 Final line search alpha, max atom move = 1 6.77681e-12 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4703 | 1.4703 | 1.4703 | 0.0 | 84.72 Neigh | 0.096661 | 0.096661 | 0.096661 | 0.0 | 5.57 Comm | 0.0439 | 0.0439 | 0.0439 | 0.0 | 2.53 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.0011332 | 0.0011332 | 0.0011332 | 0.0 | 0.07 Other | | 0.1233 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27817 ave 27817 max 27817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27817 Ave neighs/atom = 239.802 Neighbor list builds = 141 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 : 1507950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507950 -514.53928 -514.53928 -638.67512 -99.721716 -217.71835 -1598.5853 -514.53928 0 1508000 -514.5528 -514.5528 -18.203097 39.99519 -21.23105 -73.373431 -514.5528 0 1508100 -514.55364 -514.55364 7.1209965 13.949637 -6.7272286 14.140581 -514.55364 0 1508200 -514.55366 -514.55366 -4.6746475 -6.2668929 -1.696948 -6.0601015 -514.55366 0 1508300 -514.55366 -514.55366 -0.20700395 -1.6205688 -1.1523631 2.15192 -514.55366 0 1508400 -514.55366 -514.55366 -0.50101819 -0.25572947 -0.72242658 -0.5248985 -514.55366 0 1508500 -514.55366 -514.55366 -0.082392782 -0.0997026 -0.090430277 -0.05704547 -514.55366 0 1508600 -514.55366 -514.55366 0.024374189 0.050093707 -0.004817477 0.027846336 -514.55366 0 1508700 -514.55366 -514.55366 0.0018086936 0.0010240349 0.0024307021 0.0019713437 -514.55366 0 1508800 -514.55366 -514.55366 5.6805864e-05 8.8810806e-05 3.2928112e-05 4.8678672e-05 -514.55366 0 1508900 -514.55366 -514.55366 4.6779717e-09 -9.2282357e-09 3.3636076e-08 -1.0373925e-08 -514.55366 0 1508918 -514.55366 -514.55366 -1.8657782e-08 -1.5230782e-08 -2.357854e-08 -1.7164025e-08 -514.55366 0 Loop time of 1.72552 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 = -514.539277243 -514.553661559 -514.553661559 Force two-norm initial, final = 1.34187 3.37517e-11 Force max component initial, final = 1.26682 1.867e-11 Final line search alpha, max atom move = 1 1.867e-11 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4665 | 1.4665 | 1.4665 | 0.0 | 84.99 Neigh | 0.090061 | 0.090061 | 0.090061 | 0.0 | 5.22 Comm | 0.043835 | 0.043835 | 0.043835 | 0.0 | 2.54 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.01 Modify | 0.0011446 | 0.0011446 | 0.0011446 | 0.0 | 0.07 Other | | 0.1237 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5485 ave 5485 max 5485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27873 ave 27873 max 27873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27873 Ave neighs/atom = 240.284 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 : 1508918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508918 -514.76376 -514.76376 -608.82281 -4.930375 -174.66229 -1646.8758 -514.76376 0 1509000 -514.77667 -514.77667 -33.412124 -61.004209 -62.839681 23.607519 -514.77667 0 1509100 -514.7773 -514.7773 -13.212078 -9.814371 -23.801479 -6.0203845 -514.7773 0 1509200 -514.77731 -514.77731 0.99000574 0.55355051 0.94211722 1.4743495 -514.77731 0 1509300 -514.77731 -514.77731 0.025210205 -0.34746493 -0.025332846 0.44842839 -514.77731 0 1509400 -514.77731 -514.77731 -6.4505887e-05 -0.00019519367 -0.00035419796 0.00035587397 -514.77731 0 1509500 -514.77731 -514.77731 -2.62261e-06 -2.5967426e-06 -2.8006925e-06 -2.4703947e-06 -514.77731 0 1509600 -514.77731 -514.77731 3.9281301e-09 -1.4326092e-07 7.7291137e-08 7.7754175e-08 -514.77731 0 1509632 -514.77731 -514.77731 -7.1680599e-09 -4.3312379e-09 -2.0581358e-09 -1.5114806e-08 -514.77731 0 Loop time of 1.27551 on 1 procs for 714 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.763758861 -514.777306942 -514.777306942 Force two-norm initial, final = 1.37563 1.43542e-11 Force max component initial, final = 1.30381 1.19661e-11 Final line search alpha, max atom move = 1 1.19661e-11 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0816 | 1.0816 | 1.0816 | 0.0 | 84.80 Neigh | 0.06973 | 0.06973 | 0.06973 | 0.0 | 5.47 Comm | 0.032439 | 0.032439 | 0.032439 | 0.0 | 2.54 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.01 Modify | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.07 Other | | 0.0907 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27917 ave 27917 max 27917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27917 Ave neighs/atom = 240.664 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 : 1509632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509632 -515.00584 -515.00584 -542.52151 69.751961 -102.71244 -1594.604 -515.00584 0 1509700 -515.01653 -515.01653 74.480188 -6.7454492 209.99115 20.19486 -515.01653 0 1509800 -515.01728 -515.01728 2.3758849 -5.7985669 8.4623981 4.4638235 -515.01728 0 1509900 -515.0173 -515.0173 -3.8459649 0.90558187 -15.927303 3.4838265 -515.0173 0 1510000 -515.0173 -515.0173 -0.40241817 0.35425369 -0.44266462 -1.1188436 -515.0173 0 1510100 -515.0173 -515.0173 -5.6335797e-05 -8.1403635e-05 0.000533767 -0.00062137075 -515.0173 0 1510200 -515.0173 -515.0173 -0.00075681369 -0.0007582849 -0.00088314293 -0.00062901325 -515.0173 0 1510300 -515.0173 -515.0173 -1.2682935e-07 -1.2268271e-06 2.824888e-07 5.6385029e-07 -515.0173 0 1510400 -515.0173 -515.0173 -2.4266937e-08 4.0476776e-08 -1.3922802e-07 2.5950433e-08 -515.0173 0 1510412 -515.0173 -515.0173 1.1130289e-08 9.0391308e-09 -8.3849181e-09 3.2736654e-08 -515.0173 0 Loop time of 1.43909 on 1 procs for 780 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.005844114 -515.017300065 -515.017300065 Force two-norm initial, final = 1.32989 4.06507e-11 Force max component initial, final = 1.26138 2.58976e-11 Final line search alpha, max atom move = 1 2.58976e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1977 | 1.1977 | 1.1977 | 0.0 | 83.22 Neigh | 0.10143 | 0.10143 | 0.10143 | 0.0 | 7.05 Comm | 0.037376 | 0.037376 | 0.037376 | 0.0 | 2.60 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00094485 | 0.00094485 | 0.00094485 | 0.0 | 0.07 Other | | 0.1015 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27924 ave 27924 max 27924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27924 Ave neighs/atom = 240.724 Neighbor list builds = 141 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 : 1510412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510412 -515.24955 -515.24955 -452.13546 103.36312 -5.5049004 -1454.2646 -515.24955 0 1510500 -515.25821 -515.25821 16.265858 -14.564088 34.276727 29.084934 -515.25821 0 1510600 -515.25833 -515.25833 -2.4368877 -1.3259704 -0.1634107 -5.821282 -515.25833 0 1510700 -515.25833 -515.25833 -0.19349042 -0.40550485 2.7494564 -2.9244228 -515.25833 0 1510800 -515.25833 -515.25833 0.02886212 -0.086415733 0.0051029471 0.16789914 -515.25833 0 1510900 -515.25833 -515.25833 -0.26689267 -0.41548364 0.15411997 -0.53931434 -515.25833 0 1511000 -515.25833 -515.25833 -0.023846361 0.016102569 -0.38496173 0.29732008 -515.25833 0 1511100 -515.25833 -515.25833 0.25113604 0.21607954 0.31689403 0.22043457 -515.25833 0 1511186 -515.25833 -515.25833 0.030823483 0.025795343 0.032723481 0.033951624 -515.25833 0 Loop time of 1.33448 on 1 procs for 774 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.249547211 -515.258332655 -515.258332655 Force two-norm initial, final = 1.21408 4.82276e-05 Force max component initial, final = 1.14962 2.68429e-05 Final line search alpha, max atom move = 1 2.68429e-05 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1597 | 1.1597 | 1.1597 | 0.0 | 86.90 Neigh | 0.044759 | 0.044759 | 0.044759 | 0.0 | 3.35 Comm | 0.032408 | 0.032408 | 0.032408 | 0.0 | 2.43 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00089955 | 0.00089955 | 0.00089955 | 0.0 | 0.07 Other | | 0.09655 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27936 ave 27936 max 27936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27936 Ave neighs/atom = 240.828 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 : 1511186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511186 -515.47875 -515.47875 -352.97204 82.575517 107.99714 -1249.4888 -515.47875 0 1511200 -515.48352 -515.48352 -116.79231 137.41486 -336.99993 -150.79186 -515.48352 0 1511300 -515.48482 -515.48482 25.778709 60.44693 28.33434 -11.445144 -515.48482 0 1511400 -515.48487 -515.48487 6.8608097 11.214961 6.2457604 3.1217078 -515.48487 0 1511500 -515.48488 -515.48488 -2.7302538 -5.0923041 -4.443911 1.3454536 -515.48488 0 1511600 -515.48488 -515.48488 0.18679548 0.22630254 -0.33328421 0.6673681 -515.48488 0 1511700 -515.48488 -515.48488 -0.03113926 -0.18670052 0.29440894 -0.2011262 -515.48488 0 1511766 -515.48488 -515.48488 0.0026051525 -0.0032486583 0.021584119 -0.010520003 -515.48488 0 Loop time of 1.10163 on 1 procs for 580 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.478749346 -515.484877956 -515.484877956 Force two-norm initial, final = 1.04856 2.38972e-05 Force max component initial, final = 0.987276 1.70491e-05 Final line search alpha, max atom move = 1 1.70491e-05 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89992 | 0.89992 | 0.89992 | 0.0 | 81.69 Neigh | 0.094063 | 0.094063 | 0.094063 | 0.0 | 8.54 Comm | 0.029305 | 0.029305 | 0.029305 | 0.0 | 2.66 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.06 Other | | 0.07749 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27897 ave 27897 max 27897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27897 Ave neighs/atom = 240.491 Neighbor list builds = 130 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1511766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511766 -515.67951 -515.67951 -259.04065 6.6817719 226.04782 -1009.8515 -515.67951 0 1511800 -515.68318 -515.68318 -20.476072 -8.0335336 -12.472596 -40.922087 -515.68318 0 1511900 -515.68339 -515.68339 0.51173907 -1.3550551 2.7034009 0.18687145 -515.68339 0 1512000 -515.68339 -515.68339 -1.1081412 -1.4240671 -2.1199517 0.21959525 -515.68339 0 1512100 -515.68339 -515.68339 -0.22034201 -0.59488336 -0.71015194 0.64400929 -515.68339 0 1512200 -515.68339 -515.68339 -0.10360565 -0.093746551 -0.0891716 -0.12789881 -515.68339 0 1512272 -515.68339 -515.68339 -0.040912256 -0.050101822 -0.029066842 -0.043568104 -515.68339 0 Loop time of 0.921356 on 1 procs for 506 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.679513784 -515.683389104 -515.683389104 Force two-norm initial, final = 0.863988 8.40997e-05 Force max component initial, final = 0.797672 3.95629e-05 Final line search alpha, max atom move = 1 3.95629e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78073 | 0.78073 | 0.78073 | 0.0 | 84.74 Neigh | 0.048878 | 0.048878 | 0.048878 | 0.0 | 5.31 Comm | 0.023928 | 0.023928 | 0.023928 | 0.0 | 2.60 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.07 Other | | 0.06708 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27895 ave 27895 max 27895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27895 Ave neighs/atom = 240.474 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 : 1512272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512272 -515.84165 -515.84165 -180.11737 -112.73708 336.37898 -763.99402 -515.84165 0 1512300 -515.84361 -515.84361 8.6670615 30.739281 43.874065 -48.612162 -515.84361 0 1512400 -515.84384 -515.84384 -34.638795 -36.457958 -32.112617 -35.345809 -515.84384 0 1512500 -515.84385 -515.84385 0.69196561 2.7228535 -1.0960456 0.44908898 -515.84385 0 1512600 -515.84385 -515.84385 0.36224767 0.90673308 0.54096906 -0.36095913 -515.84385 0 1512700 -515.84385 -515.84385 -0.033982858 0.24117274 -0.19469113 -0.14843018 -515.84385 0 1512769 -515.84385 -515.84385 -0.00052303109 -0.00035088168 -0.00078788687 -0.00043032471 -515.84385 0 Loop time of 0.893403 on 1 procs for 497 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.841649322 -515.843846013 -515.843846013 Force two-norm initial, final = 0.699826 1.27139e-06 Force max component initial, final = 0.603347 6.22048e-07 Final line search alpha, max atom move = 1 6.22048e-07 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75271 | 0.75271 | 0.75271 | 0.0 | 84.25 Neigh | 0.054021 | 0.054021 | 0.054021 | 0.0 | 6.05 Comm | 0.023003 | 0.023003 | 0.023003 | 0.0 | 2.57 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.07 Other | | 0.06293 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27874 ave 27874 max 27874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27874 Ave neighs/atom = 240.293 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 : 1512769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512769 -515.95941 -515.95941 -117.5223 -254.5111 430.76551 -528.82132 -515.95941 0 1512800 -515.96041 -515.96041 -0.20964953 -33.928665 46.90556 -13.605844 -515.96041 0 1512900 -515.96049 -515.96049 -3.352493 -3.1907965 0.61694612 -7.4836286 -515.96049 0 1513000 -515.96049 -515.96049 -1.4045437 0.10631986 -1.016039 -3.3039119 -515.96049 0 1513100 -515.96049 -515.96049 -0.058564574 -0.25857927 -0.090067227 0.17295278 -515.96049 0 1513119 -515.96049 -515.96049 0.060795242 0.10878773 -0.020072247 0.093670244 -515.96049 0 Loop time of 0.640718 on 1 procs for 350 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.959414184 -515.960494527 -515.960494527 Force two-norm initial, final = 0.595071 0.000137749 Force max component initial, final = 0.417572 8.59033e-05 Final line search alpha, max atom move = 1 8.59033e-05 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5398 | 0.5398 | 0.5398 | 0.0 | 84.25 Neigh | 0.038204 | 0.038204 | 0.038204 | 0.0 | 5.96 Comm | 0.016467 | 0.016467 | 0.016467 | 0.0 | 2.57 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.07 Other | | 0.0457 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27886 ave 27886 max 27886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27886 Ave neighs/atom = 240.397 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 : 1513119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513119 -516.03146 -516.03146 -67.726798 -394.29065 503.99291 -312.88265 -516.03146 0 1513200 -516.03189 -516.03189 2.685386 17.447913 -23.128315 13.736561 -516.03189 0 1513300 -516.03191 -516.03191 -0.037646873 0.07806556 0.053834944 -0.24484112 -516.03191 0 1513400 -516.03191 -516.03191 0.03362419 0.021414172 0.0133869 0.066071497 -516.03191 0 1513500 -516.03191 -516.03191 0.0012599539 -0.0023230774 0.0030838868 0.0030190522 -516.03191 0 1513550 -516.03191 -516.03191 -0.0029086944 -0.00088701479 -0.0008397317 -0.0069993367 -516.03191 0 Loop time of 0.786728 on 1 procs for 431 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.03146295 -516.031907711 -516.031907711 Force two-norm initial, final = 0.570058 5.782e-06 Force max component initial, final = 0.397938 5.52685e-06 Final line search alpha, max atom move = 1 5.52685e-06 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65798 | 0.65798 | 0.65798 | 0.0 | 83.64 Neigh | 0.052098 | 0.052098 | 0.052098 | 0.0 | 6.62 Comm | 0.020393 | 0.020393 | 0.020393 | 0.0 | 2.59 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.07 Other | | 0.05561 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27916 ave 27916 max 27916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27916 Ave neighs/atom = 240.655 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 : 1513550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513550 -516.06042 -516.06042 -26.757843 -509.95796 552.40647 -122.72204 -516.06042 0 1513600 -516.06059 -516.06059 2.3844964 -9.7123747 7.1838603 9.6820037 -516.06059 0 1513700 -516.06059 -516.06059 0.23902922 0.33682894 0.24482089 0.13543783 -516.06059 0 1513800 -516.06059 -516.06059 0.075939198 0.013727127 -0.010693953 0.22478442 -516.06059 0 1513900 -516.06059 -516.06059 0.072757849 0.059064998 0.076999486 0.082209062 -516.06059 0 1514000 -516.06059 -516.06059 0.00053203199 0.00025409729 0.00021444949 0.0011275492 -516.06059 0 1514038 -516.06059 -516.06059 0.00016547834 0.00023724017 0.00057064362 -0.00031144877 -516.06059 0 Loop time of 0.826736 on 1 procs for 488 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.060417337 -516.060591183 -516.060591183 Force two-norm initial, final = 0.602692 7.19992e-07 Force max component initial, final = 0.436146 4.50413e-07 Final line search alpha, max atom move = 1 4.50413e-07 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73575 | 0.73575 | 0.73575 | 0.0 | 88.99 Neigh | 0.0088501 | 0.0088501 | 0.0088501 | 0.0 | 1.07 Comm | 0.019408 | 0.019408 | 0.019408 | 0.0 | 2.35 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.07 Other | | 0.06204 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27924 ave 27924 max 27924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27924 Ave neighs/atom = 240.724 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 : 1514038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514038 -516.05212 -516.05212 9.1901545 -583.76008 573.6592 37.671347 -516.05212 0 1514100 -516.05227 -516.05227 0.16479937 1.3081923 -1.4697262 0.65593203 -516.05227 0 1514200 -516.05227 -516.05227 0.016839794 0.085872735 -0.13005994 0.09470659 -516.05227 0 1514300 -516.05227 -516.05227 0.0008405226 0.00084200564 0.00081093207 0.00086863008 -516.05227 0 1514346 -516.05227 -516.05227 4.6015232e-05 0.00028980018 -5.6918376e-05 -9.4836111e-05 -516.05227 0 Loop time of 0.512353 on 1 procs for 308 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.052123052 -516.052265357 -516.052265357 Force two-norm initial, final = 0.647076 4.23006e-07 Force max component initial, final = 0.460894 2.28873e-07 Final line search alpha, max atom move = 1 2.28873e-07 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45718 | 0.45718 | 0.45718 | 0.0 | 89.23 Neigh | 0.0049582 | 0.0049582 | 0.0049582 | 0.0 | 0.97 Comm | 0.012068 | 0.012068 | 0.012068 | 0.0 | 2.36 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.0003736 | 0.0003736 | 0.0003736 | 0.0 | 0.07 Other | | 0.03767 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493 ave 5493 max 5493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27916 ave 27916 max 27916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27916 Ave neighs/atom = 240.655 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 : 1514346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514346 -516.05864 -516.05864 -5.8554972 -1.5284055 11.37238 -27.410466 -516.05864 0 1514400 -516.05865 -516.05865 1.5149815 1.8165987 0.18904421 2.5393016 -516.05865 0 1514500 -516.05865 -516.05865 -0.028951926 0.19962443 -0.07922009 -0.20726012 -516.05865 0 1514600 -516.05865 -516.05865 -0.021603583 -0.025106006 -0.035975777 -0.0037289665 -516.05865 0 1514700 -516.05865 -516.05865 1.7962947e-05 0.00011022618 -1.5029341e-05 -4.1307994e-05 -516.05865 0 1514800 -516.05865 -516.05865 -7.7774277e-07 -1.008019e-06 -8.5787138e-07 -4.6733791e-07 -516.05865 0 1514874 -516.05865 -516.05865 -1.8325826e-09 -1.4477289e-09 -5.5990769e-10 -3.4901113e-09 -516.05865 0 Loop time of 0.88585 on 1 procs for 528 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.058643198 -516.058646016 -516.058646016 Force two-norm initial, final = 0.024845 1.46974e-11 Force max component initial, final = 0.0216414 3.87509e-12 Final line search alpha, max atom move = 1 3.87509e-12 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79364 | 0.79364 | 0.79364 | 0.0 | 89.59 Neigh | 0.0028141 | 0.0028141 | 0.0028141 | 0.0 | 0.32 Comm | 0.020935 | 0.020935 | 0.020935 | 0.0 | 2.36 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.07 Other | | 0.06771 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27923 ave 27923 max 27923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27923 Ave neighs/atom = 240.716 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 : 1514874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514874 -516.02214 -516.02214 42.600493 -605.95512 571.66858 162.08803 -516.02214 0 1514900 -516.02236 -516.02236 -8.2477644 19.45211 -31.025042 -13.170361 -516.02236 0 1515000 -516.02237 -516.02237 -0.27986635 -0.33740143 -0.95852507 0.45632744 -516.02237 0 1515098 -516.02237 -516.02237 0.093801993 0.096321114 0.026175451 0.15890941 -516.02237 0 Loop time of 0.371256 on 1 procs for 224 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 = -516.022135738 -516.022365758 -516.022365758 Force two-norm initial, final = 0.671789 0.000148923 Force max component initial, final = 0.478419 0.00012546 Final line search alpha, max atom move = 1 0.00012546 Iterations, force evaluations = 224 448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31995 | 0.31995 | 0.31995 | 0.0 | 86.18 Neigh | 0.015293 | 0.015293 | 0.015293 | 0.0 | 4.12 Comm | 0.0091999 | 0.0091999 | 0.0091999 | 0.0 | 2.48 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.01 Modify | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.07 Other | | 0.02652 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27907 ave 27907 max 27907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27907 Ave neighs/atom = 240.578 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 : 1515098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515098 -515.96587 -515.96587 76.659513 -570.63847 538.5205 262.09651 -515.96587 0 1515100 -515.96601 -515.96601 16.796511 46.488021 17.690325 -13.788814 -515.96601 0 1515200 -515.96623 -515.96623 -2.5618564 -5.9054621 -2.3072678 0.52716055 -515.96623 0 1515300 -515.96623 -515.96623 -0.023018506 -0.29043793 -0.06052399 0.2819064 -515.96623 0 1515400 -515.96623 -515.96623 0.13766423 0.10039253 0.12286344 0.18973671 -515.96623 0 1515500 -515.96623 -515.96623 -0.0079442028 -0.0056562155 -0.010090968 -0.0080854247 -515.96623 0 1515600 -515.96623 -515.96623 -3.7927367e-06 -1.9647419e-05 1.2143853e-05 -3.8746438e-06 -515.96623 0 1515700 -515.96623 -515.96623 3.6290165e-10 -8.1156986e-09 7.6663519e-10 8.4377683e-09 -515.96623 0 1515705 -515.96623 -515.96623 -1.1073216e-07 -1.3035859e-07 -8.7305297e-08 -1.1453259e-07 -515.96623 0 Loop time of 1.05465 on 1 procs for 607 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.965874287 -515.966226376 -515.966226376 Force two-norm initial, final = 0.657382 1.62202e-10 Force max component initial, final = 0.450546 1.02958e-10 Final line search alpha, max atom move = 1 1.02958e-10 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93118 | 0.93118 | 0.93118 | 0.0 | 88.29 Neigh | 0.017111 | 0.017111 | 0.017111 | 0.0 | 1.62 Comm | 0.025528 | 0.025528 | 0.025528 | 0.0 | 2.42 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.07 Other | | 0.07989 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5657 ave 5657 max 5657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27907 ave 27907 max 27907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27907 Ave neighs/atom = 240.578 Neighbor list builds = 25 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 : 1515705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515705 -515.89937 -515.89937 112.54075 -481.12777 481.55457 337.19545 -515.89937 0 1515800 -515.89982 -515.89982 -1.2853207 -14.118794 8.0866437 2.1761887 -515.89982 0 1515900 -515.89983 -515.89983 -0.086318549 -0.58310193 0.72034937 -0.39620308 -515.89983 0 1516000 -515.89983 -515.89983 0.069419195 -0.62271515 0.72092582 0.11004692 -515.89983 0 1516100 -515.89983 -515.89983 0.011121354 -0.0034392143 0.061387703 -0.024584427 -515.89983 0 1516200 -515.89983 -515.89983 4.0118154e-06 0.0001018038 7.0867572e-05 -0.00016063593 -515.89983 0 1516300 -515.89983 -515.89983 3.7337978e-07 3.6750165e-07 3.5827151e-07 3.9436618e-07 -515.89983 0 1516343 -515.89983 -515.89983 -2.2713799e-08 -3.5828814e-08 -3.1039859e-08 -1.2727237e-09 -515.89983 0 Loop time of 1.08952 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 = -515.899373877 -515.899825934 -515.899825934 Force two-norm initial, final = 0.606587 3.91144e-11 Force max component initial, final = 0.380227 2.82985e-11 Final line search alpha, max atom move = 1 2.82985e-11 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95475 | 0.95475 | 0.95475 | 0.0 | 87.63 Neigh | 0.025494 | 0.025494 | 0.025494 | 0.0 | 2.34 Comm | 0.026618 | 0.026618 | 0.026618 | 0.0 | 2.44 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00073028 | 0.00073028 | 0.00073028 | 0.0 | 0.07 Other | | 0.08177 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5650 ave 5650 max 5650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27939 ave 27939 max 27939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27939 Ave neighs/atom = 240.853 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 : 1516343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516343 -515.83169 -515.83169 147.03863 -349.94771 404.82558 386.23803 -515.83169 0 1516400 -515.83218 -515.83218 -17.261631 -20.921078 -21.955447 -8.9083677 -515.83218 0 1516500 -515.83219 -515.83219 0.93063269 2.9228556 -0.11582241 -0.015135156 -515.83219 0 1516600 -515.83219 -515.83219 -0.67264264 -0.51521077 -0.35104095 -1.1516762 -515.83219 0 1516700 -515.83219 -515.83219 0.0025025431 0.056511108 -0.043049419 -0.0059540594 -515.83219 0 1516800 -515.83219 -515.83219 -4.5671568e-05 -0.00016246289 3.7896841e-06 2.1658507e-05 -515.83219 0 1516812 -515.83219 -515.83219 8.7825344e-06 -1.6482834e-06 6.3889985e-06 2.1606888e-05 -515.83219 0 Loop time of 0.815566 on 1 procs for 469 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.831692424 -515.832188137 -515.832188137 Force two-norm initial, final = 0.529815 2.18299e-08 Force max component initial, final = 0.319665 1.7061e-08 Final line search alpha, max atom move = 1 1.7061e-08 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71211 | 0.71211 | 0.71211 | 0.0 | 87.32 Neigh | 0.022919 | 0.022919 | 0.022919 | 0.0 | 2.81 Comm | 0.019894 | 0.019894 | 0.019894 | 0.0 | 2.44 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.07 Other | | 0.05999 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5678 ave 5678 max 5678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27931 ave 27931 max 27931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27931 Ave neighs/atom = 240.784 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 : 1516812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516812 -515.77044 -515.77044 170.189 -203.69701 312.75157 401.51243 -515.77044 0 1516900 -515.7709 -515.7709 -1.7192019 -1.3636024 -3.1126472 -0.68135621 -515.7709 0 1517000 -515.7709 -515.7709 -0.22214125 -0.56743427 0.1937831 -0.29277257 -515.7709 0 1517100 -515.7709 -515.7709 -0.061889212 -0.10153201 0.041262164 -0.12539779 -515.7709 0 1517125 -515.7709 -515.7709 0.022298996 0.04474647 -0.026485631 0.048636151 -515.7709 0 Loop time of 0.544818 on 1 procs for 313 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.770440091 -515.770902774 -515.770902774 Force two-norm initial, final = 0.4422 0.000105491 Force max component initial, final = 0.317078 3.84075e-05 Final line search alpha, max atom move = 1 3.84075e-05 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46903 | 0.46903 | 0.46903 | 0.0 | 86.09 Neigh | 0.022145 | 0.022145 | 0.022145 | 0.0 | 4.06 Comm | 0.01371 | 0.01371 | 0.01371 | 0.0 | 2.52 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.07 Other | | 0.03946 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27931 ave 27931 max 27931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27931 Ave neighs/atom = 240.784 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 : 1517125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517125 -515.72138 -515.72138 163.01726 -94.546345 207.96848 375.62965 -515.72138 0 1517200 -515.72172 -515.72172 -1.1537198 -1.9826113 -0.69845425 -0.78009386 -515.72172 0 1517300 -515.72173 -515.72173 0.18865002 0.24259957 0.055188401 0.26816209 -515.72173 0 1517400 -515.72173 -515.72173 0.032065616 0.040244249 0.02601542 0.029937178 -515.72173 0 1517500 -515.72173 -515.72173 2.039404e-06 -0.00084082226 0.00089104139 -4.410092e-05 -515.72173 0 1517600 -515.72173 -515.72173 1.4326685e-07 1.9464222e-07 -2.8857748e-08 2.6401607e-07 -515.72173 0 1517663 -515.72173 -515.72173 -2.841101e-09 -1.0776058e-09 -4.9740398e-09 -2.4716573e-09 -515.72173 0 Loop time of 0.943045 on 1 procs for 538 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.721378201 -515.721726472 -515.721726472 Force two-norm initial, final = 0.354932 5.76358e-12 Force max component initial, final = 0.296671 3.92878e-12 Final line search alpha, max atom move = 1 3.92878e-12 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82287 | 0.82287 | 0.82287 | 0.0 | 87.26 Neigh | 0.026719 | 0.026719 | 0.026719 | 0.0 | 2.83 Comm | 0.023148 | 0.023148 | 0.023148 | 0.0 | 2.45 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.01 Modify | 0.00065732 | 0.00065732 | 0.00065732 | 0.0 | 0.07 Other | | 0.06953 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27917 ave 27917 max 27917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27917 Ave neighs/atom = 240.664 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 : 1517663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517663 -515.68846 -515.68846 124.13532 -36.436337 95.186065 313.65622 -515.68846 0 1517700 -515.68864 -515.68864 -0.71522807 6.8844047 1.5602984 -10.590387 -515.68864 0 1517800 -515.68866 -515.68866 0.26234282 -0.24361238 0.93567441 0.094966428 -515.68866 0 1517900 -515.68866 -515.68866 -0.0066368406 -0.045675549 0.015434542 0.010330485 -515.68866 0 1518000 -515.68866 -515.68866 -0.00015002013 -0.0014790153 -0.00011360991 0.0011425648 -515.68866 0 1518100 -515.68866 -515.68866 9.844319e-08 7.4086877e-08 1.077514e-07 1.134913e-07 -515.68866 0 1518127 -515.68866 -515.68866 4.0032537e-08 -1.1932002e-07 3.0369029e-07 -6.4272661e-08 -515.68866 0 Loop time of 0.792829 on 1 procs for 464 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.688461731 -515.688657358 -515.688657358 Force two-norm initial, final = 0.264945 2.66589e-10 Force max component initial, final = 0.247751 2.39901e-10 Final line search alpha, max atom move = 1 2.39901e-10 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69852 | 0.69852 | 0.69852 | 0.0 | 88.10 Neigh | 0.015848 | 0.015848 | 0.015848 | 0.0 | 2.00 Comm | 0.0192 | 0.0192 | 0.0192 | 0.0 | 2.42 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.07 Other | | 0.05862 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27921 ave 27921 max 27921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27921 Ave neighs/atom = 240.698 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 : 1518127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518127 -515.67368 -515.67368 65.930104 -8.266705 -19.894016 225.95103 -515.67368 0 1518200 -515.67375 -515.67375 9.5506432 17.063334 26.98881 -15.400215 -515.67375 0 1518300 -515.67375 -515.67375 0.2577139 0.38331812 0.10475215 0.28507144 -515.67375 0 1518394 -515.67375 -515.67375 0.020971231 0.032138893 0.021424633 0.0093501659 -515.67375 0 Loop time of 0.470147 on 1 procs for 267 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 = -515.673678487 -515.673753174 -515.673753174 Force two-norm initial, final = 0.180737 4.5781e-05 Force max component initial, final = 0.17849 2.53893e-05 Final line search alpha, max atom move = 1 2.53893e-05 Iterations, force evaluations = 267 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40481 | 0.40481 | 0.40481 | 0.0 | 86.10 Neigh | 0.018956 | 0.018956 | 0.018956 | 0.0 | 4.03 Comm | 0.011708 | 0.011708 | 0.011708 | 0.0 | 2.49 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.06 Other | | 0.03432 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 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 : 1518394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518394 -515.67709 -515.67709 -0.27262991 12.381516 -132.93169 119.73228 -515.67709 0 1518400 -515.67711 -515.67711 6.4646208 8.5402192 7.1815632 3.6720799 -515.67711 0 1518500 -515.67712 -515.67712 -0.034515184 -0.11732877 0.090147014 -0.076363794 -515.67712 0 1518600 -515.67712 -515.67712 -0.0096312913 -0.022742012 0.037163129 -0.04331499 -515.67712 0 1518700 -515.67712 -515.67712 -0.001905691 0.0011540753 -0.0003931622 -0.0064779861 -515.67712 0 1518800 -515.67712 -515.67712 3.0238448e-06 2.6014468e-05 1.9317276e-05 -3.6260209e-05 -515.67712 0 1518900 -515.67712 -515.67712 -1.5738825e-07 -1.9818926e-07 -1.696537e-07 -1.0432181e-07 -515.67712 0 1518906 -515.67712 -515.67712 -1.0460036e-08 -7.3899035e-09 -1.1288811e-08 -1.2701394e-08 -515.67712 0 Loop time of 0.880728 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 = -515.677085277 -515.677120278 -515.677120278 Force two-norm initial, final = 0.144331 2.23924e-11 Force max component initial, final = 0.105014 1.00334e-11 Final line search alpha, max atom move = 1 1.00334e-11 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77915 | 0.77915 | 0.77915 | 0.0 | 88.47 Neigh | 0.013304 | 0.013304 | 0.013304 | 0.0 | 1.51 Comm | 0.021145 | 0.021145 | 0.021145 | 0.0 | 2.40 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.07 Other | | 0.0664 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 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 : 1518906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518906 -515.69704 -515.69704 -59.438515 53.552353 -239.93754 8.0696458 -515.69704 0 1519000 -515.69713 -515.69713 -0.85359631 -2.5625704 -0.9185237 0.92030512 -515.69713 0 1519100 -515.69713 -515.69713 -0.7109291 0.47928294 -1.2866876 -1.3253826 -515.69713 0 1519200 -515.69713 -515.69713 -0.37902782 -0.21921356 -0.19058404 -0.72728584 -515.69713 0 1519300 -515.69713 -515.69713 -0.091801941 -0.10332566 -0.090250728 -0.081829439 -515.69713 0 1519400 -515.69713 -515.69713 -0.00061250206 -0.0010697525 0.00018064671 -0.00094840043 -515.69713 0 1519420 -515.69713 -515.69713 -0.0019819689 -0.0023155714 -0.0018825152 -0.00174782 -515.69713 0 Loop time of 0.880735 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 = -515.697041027 -515.697127098 -515.697127098 Force two-norm initial, final = 0.201255 2.73588e-06 Force max component initial, final = 0.189548 1.82914e-06 Final line search alpha, max atom move = 1 1.82914e-06 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79057 | 0.79057 | 0.79057 | 0.0 | 89.76 Neigh | 0.001622 | 0.001622 | 0.001622 | 0.0 | 0.18 Comm | 0.020643 | 0.020643 | 0.020643 | 0.0 | 2.34 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.07 Other | | 0.06717 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5668 ave 5668 max 5668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27943 ave 27943 max 27943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27943 Ave neighs/atom = 240.888 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 : 1519420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519420 -515.73048 -515.73048 -92.41287 145.80116 -336.22806 -86.811707 -515.73048 0 1519500 -515.73066 -515.73066 2.3618616 -0.28508624 1.9300212 5.4406498 -515.73066 0 1519600 -515.73066 -515.73066 -1.3185801 -0.42421767 -0.33048103 -3.2010416 -515.73066 0 1519700 -515.73066 -515.73066 -0.61230486 -0.14178269 0.0015042828 -1.6966362 -515.73066 0 1519800 -515.73066 -515.73066 -0.0033722517 0.011607892 0.036110172 -0.057834819 -515.73066 0 1519828 -515.73066 -515.73066 -0.00051488051 0.0076815118 -0.00037806064 -0.0088480926 -515.73066 0 Loop time of 0.702703 on 1 procs for 408 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.73047722 -515.730664193 -515.730664193 Force two-norm initial, final = 0.306 1.626e-05 Force max component initial, final = 0.265606 6.98934e-06 Final line search alpha, max atom move = 1 6.98934e-06 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62494 | 0.62494 | 0.62494 | 0.0 | 88.93 Neigh | 0.0072427 | 0.0072427 | 0.0072427 | 0.0 | 1.03 Comm | 0.016684 | 0.016684 | 0.016684 | 0.0 | 2.37 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 0.07 Other | | 0.05326 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5667 ave 5667 max 5667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27985 ave 27985 max 27985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27985 Ave neighs/atom = 241.25 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 : 1519828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519828 -515.7729 -515.7729 -100.22898 271.6162 -419.79792 -152.50523 -515.7729 0 1519900 -515.77318 -515.77318 2.6752981 4.1124162 3.2109151 0.70256286 -515.77318 0 1520000 -515.77318 -515.77318 -0.022287053 0.39738993 -0.48109752 0.016846427 -515.77318 0 1520100 -515.77318 -515.77318 0.039662706 0.027569528 0.010701236 0.080717355 -515.77318 0 1520113 -515.77318 -515.77318 0.028909092 0.019745327 0.063461348 0.0035206009 -515.77318 0 Loop time of 0.520091 on 1 procs for 285 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.772896968 -515.773175564 -515.773175564 Force two-norm initial, final = 0.420765 5.482e-05 Force max component initial, final = 0.331601 5.01329e-05 Final line search alpha, max atom move = 1 5.01329e-05 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45395 | 0.45395 | 0.45395 | 0.0 | 87.28 Neigh | 0.014137 | 0.014137 | 0.014137 | 0.0 | 2.72 Comm | 0.012628 | 0.012628 | 0.012628 | 0.0 | 2.43 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.0003686 | 0.0003686 | 0.0003686 | 0.0 | 0.07 Other | | 0.03894 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27995 ave 27995 max 27995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27995 Ave neighs/atom = 241.336 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 : 1520113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520113 -515.81799 -515.81799 -93.181456 391.90481 -488.84626 -182.60292 -515.81799 0 1520200 -515.8183 -515.8183 10.852086 31.123109 -15.204933 16.638083 -515.8183 0 1520300 -515.81831 -515.81831 0.19080209 0.42790139 0.076814098 0.067690791 -515.81831 0 1520400 -515.81831 -515.81831 -0.063210144 0.050506315 -0.29662814 0.056491394 -515.81831 0 1520500 -515.81831 -515.81831 -0.00036982817 -0.0051655247 0.0042296935 -0.00017365323 -515.81831 0 1520600 -515.81831 -515.81831 7.9356606e-06 7.011415e-06 9.4276491e-06 7.3679175e-06 -515.81831 0 1520683 -515.81831 -515.81831 -1.9392943e-07 -1.8794622e-07 -1.7923672e-07 -2.1460533e-07 -515.81831 0 Loop time of 1.0017 on 1 procs for 570 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.817989563 -515.818305825 -515.818305825 Force two-norm initial, final = 0.521551 2.66597e-10 Force max component initial, final = 0.386114 1.69505e-10 Final line search alpha, max atom move = 1 1.69505e-10 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88132 | 0.88132 | 0.88132 | 0.0 | 87.98 Neigh | 0.020312 | 0.020312 | 0.020312 | 0.0 | 2.03 Comm | 0.024104 | 0.024104 | 0.024104 | 0.0 | 2.41 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.07 Other | | 0.07516 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28025 ave 28025 max 28025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28025 Ave neighs/atom = 241.595 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 : 1520683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520683 -515.85779 -515.85779 -72.916035 490.42931 -539.52432 -169.6531 -515.85779 0 1520700 -515.85805 -515.85805 4.5336941 2.4860876 3.0266166 8.088378 -515.85805 0 1520800 -515.85807 -515.85807 -4.1294403 -9.9385885 -2.1106822 -0.33905012 -515.85807 0 1520900 -515.85807 -515.85807 -0.11260831 -0.12805642 -0.034225588 -0.17554292 -515.85807 0 1521000 -515.85807 -515.85807 0.00021896186 -0.0071413685 -0.0033996191 0.011197873 -515.85807 0 1521048 -515.85807 -515.85807 0.0038592819 0.0037328048 0.0040323814 0.0038126595 -515.85807 0 Loop time of 0.660707 on 1 procs for 365 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.857789991 -515.85806985 -515.85806985 Force two-norm initial, final = 0.594923 6.45421e-06 Force max component initial, final = 0.426111 3.18533e-06 Final line search alpha, max atom move = 1 3.18533e-06 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57043 | 0.57043 | 0.57043 | 0.0 | 86.34 Neigh | 0.025276 | 0.025276 | 0.025276 | 0.0 | 3.83 Comm | 0.016341 | 0.016341 | 0.016341 | 0.0 | 2.47 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.06 Other | | 0.04813 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28033 ave 28033 max 28033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28033 Ave neighs/atom = 241.664 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 : 1521048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521048 -515.88332 -515.88332 -41.810109 553.01185 -567.58777 -110.85441 -515.88332 0 1521100 -515.88351 -515.88351 -16.494115 -25.088897 -8.5356022 -15.857845 -515.88351 0 1521200 -515.88352 -515.88352 1.6865591 0.23440326 2.9359946 1.8892795 -515.88352 0 1521300 -515.88352 -515.88352 0.031997156 0.060534181 -0.01656935 0.052026637 -515.88352 0 1521400 -515.88352 -515.88352 0.00012722045 -0.00013163866 0.00011144192 0.00040185808 -515.88352 0 1521500 -515.88352 -515.88352 1.1273089e-09 -6.7378891e-08 9.5060105e-08 -2.4299288e-08 -515.88352 0 1521506 -515.88352 -515.88352 8.6896259e-08 1.1373871e-07 2.4054556e-08 1.2289551e-07 -515.88352 0 Loop time of 0.771901 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 = -515.883321341 -515.883515713 -515.883515713 Force two-norm initial, final = 0.633267 2.12708e-10 Force max component initial, final = 0.44825 9.70572e-11 Final line search alpha, max atom move = 1 9.70572e-11 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68221 | 0.68221 | 0.68221 | 0.0 | 88.38 Neigh | 0.013432 | 0.013432 | 0.013432 | 0.0 | 1.74 Comm | 0.018635 | 0.018635 | 0.018635 | 0.0 | 2.41 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.06 Other | | 0.05701 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5640 ave 5640 max 5640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28009 ave 28009 max 28009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28009 Ave neighs/atom = 241.457 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 : 1521506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521506 -515.88551 -515.88551 -3.3920388 568.37639 -569.92895 -8.623553 -515.88551 0 1521600 -515.88565 -515.88565 -1.1680893 -1.4254276 -0.97291905 -1.1059211 -515.88565 0 1521700 -515.88565 -515.88565 0.035022977 0.07717586 -0.068368839 0.096261911 -515.88565 0 1521800 -515.88565 -515.88565 0.25234186 0.34912049 0.21480835 0.19309673 -515.88565 0 1521847 -515.88565 -515.88565 -0.084548702 -0.093030465 -0.081205133 -0.079410508 -515.88565 0 Loop time of 0.570256 on 1 procs for 341 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.885513947 -515.885646895 -515.885646895 Force two-norm initial, final = 0.635792 0.000150928 Force max component initial, final = 0.450083 7.34466e-05 Final line search alpha, max atom move = 1 7.34466e-05 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51411 | 0.51411 | 0.51411 | 0.0 | 90.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013139 | 0.013139 | 0.013139 | 0.0 | 2.30 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.07 Other | | 0.04253 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5640 ave 5640 max 5640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28007 ave 28007 max 28007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28007 Ave neighs/atom = 241.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1521847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521847 -515.8563 -515.8563 38.811931 531.37565 -545.04659 130.10673 -515.8563 0 1521900 -515.8565 -515.8565 -0.29718841 -0.91737332 -0.41753112 0.44333922 -515.8565 0 1522000 -515.8565 -515.8565 -1.769818 -3.1192962 -0.58330982 -1.6068481 -515.8565 0 1522100 -515.8565 -515.8565 -0.033075439 -0.049570138 -0.025821767 -0.023834414 -515.8565 0 1522200 -515.8565 -515.8565 -2.9365902e-06 0.0014303433 -0.0012808704 -0.00015828267 -515.8565 0 1522300 -515.8565 -515.8565 7.6804797e-07 -5.5879008e-06 3.5822576e-06 4.3097871e-06 -515.8565 0 1522384 -515.8565 -515.8565 4.2343456e-09 -9.7687739e-10 1.7045404e-10 1.350946e-08 -515.8565 0 Loop time of 0.908461 on 1 procs for 537 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.856295474 -515.856498642 -515.856498642 Force two-norm initial, final = 0.611577 2.6544e-11 Force max component initial, final = 0.430431 1.06684e-11 Final line search alpha, max atom move = 1 1.06684e-11 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80251 | 0.80251 | 0.80251 | 0.0 | 88.34 Neigh | 0.016487 | 0.016487 | 0.016487 | 0.0 | 1.81 Comm | 0.021674 | 0.021674 | 0.021674 | 0.0 | 2.39 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 0.07 Other | | 0.06705 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5640 ave 5640 max 5640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27994 ave 27994 max 27994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27994 Ave neighs/atom = 241.328 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 : 1522384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522384 -515.7897 -515.7897 82.521321 445.33222 -493.29559 295.52733 -515.7897 0 1522400 -515.79016 -515.79016 -6.0466827 -1.9324832 -10.349258 -5.8583069 -515.79016 0 1522500 -515.79022 -515.79022 -0.4875059 -0.28186122 -1.3377814 0.15712491 -515.79022 0 1522600 -515.79022 -515.79022 0.49870023 0.25565754 0.64864302 0.59180012 -515.79022 0 1522700 -515.79022 -515.79022 -0.049142551 -0.21763716 0.23819649 -0.16798699 -515.79022 0 1522800 -515.79022 -515.79022 0.052564855 0.054903477 0.041455291 0.061335798 -515.79022 0 1522900 -515.79022 -515.79022 5.4774058e-06 -7.2168277e-06 1.1240202e-05 1.2408843e-05 -515.79022 0 1523000 -515.79022 -515.79022 1.9907046e-07 9.6842058e-07 1.3977181e-06 -1.7689273e-06 -515.79022 0 1523084 -515.79022 -515.79022 -1.9975332e-08 -2.6979109e-08 -2.8447917e-08 -4.4989716e-09 -515.79022 0 Loop time of 1.25304 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 = -515.789699911 -515.790222267 -515.790222267 Force two-norm initial, final = 0.582938 3.76469e-11 Force max component initial, final = 0.389576 2.24736e-11 Final line search alpha, max atom move = 1 2.24736e-11 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0994 | 1.0994 | 1.0994 | 0.0 | 87.74 Neigh | 0.029143 | 0.029143 | 0.029143 | 0.0 | 2.33 Comm | 0.030395 | 0.030395 | 0.030395 | 0.0 | 2.43 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00081086 | 0.00081086 | 0.00081086 | 0.0 | 0.06 Other | | 0.09313 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5657 ave 5657 max 5657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28018 ave 28018 max 28018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28018 Ave neighs/atom = 241.534 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 : 1523084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523084 -515.68282 -515.68282 126.40372 321.39831 -417.99794 475.8108 -515.68282 0 1523100 -515.68387 -515.68387 2.4415574 -157.38205 -20.388516 185.09524 -515.68387 0 1523200 -515.68401 -515.68401 7.1529102 7.4319676 7.2673191 6.7594438 -515.68401 0 1523300 -515.68401 -515.68401 -0.89557152 -0.91922719 -0.44054326 -1.3269441 -515.68401 0 1523400 -515.68401 -515.68401 0.02640312 0.3008506 0.42545291 -0.64709414 -515.68401 0 1523500 -515.68401 -515.68401 0.041218092 0.52754193 0.6232384 -1.0271261 -515.68401 0 1523600 -515.68401 -515.68401 0.013016808 0.010823616 0.0074668725 0.020759936 -515.68401 0 1523700 -515.68401 -515.68401 0.0019064284 -0.015281327 0.0014946362 0.019505976 -515.68401 0 1523800 -515.68401 -515.68401 -0.00011126249 -6.5870293e-05 -0.00014802789 -0.00011988929 -515.68401 0 1523900 -515.68401 -515.68401 -7.0265753e-08 2.572066e-06 -2.9586639e-06 1.7580064e-07 -515.68401 0 1524000 -515.68401 -515.68401 6.4455294e-08 7.3401213e-08 7.5860019e-08 4.4104649e-08 -515.68401 0 1524004 -515.68401 -515.68401 -4.2085691e-09 -7.1695313e-09 1.3387776e-08 -1.8843952e-08 -515.68401 0 Loop time of 1.60959 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 = -515.68282416 -515.684012938 -515.684012938 Force two-norm initial, final = 0.582776 2.24272e-11 Force max component initial, final = 0.375796 1.48818e-11 Final line search alpha, max atom move = 1 1.48818e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4189 | 1.4189 | 1.4189 | 0.0 | 88.16 Neigh | 0.030835 | 0.030835 | 0.030835 | 0.0 | 1.92 Comm | 0.038686 | 0.038686 | 0.038686 | 0.0 | 2.40 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.01 Modify | 0.0010738 | 0.0010738 | 0.0010738 | 0.0 | 0.07 Other | | 0.1198 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5658 ave 5658 max 5658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27998 ave 27998 max 27998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27998 Ave neighs/atom = 241.362 Neighbor list builds = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1524004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524004 -515.53648 -515.53648 171.13977 178.05239 -324.46905 659.83599 -515.53648 0 1524100 -515.53873 -515.53873 2.9846174 -2.4973741 14.831443 -3.380217 -515.53873 0 1524200 -515.53873 -515.53873 -4.5152093 -8.1371052 -0.21698236 -5.1915402 -515.53873 0 1524300 -515.53873 -515.53873 -0.39913265 -0.60100924 -0.27435018 -0.32203852 -515.53873 0 1524400 -515.53873 -515.53873 0.0064558354 0.0067751241 0.010728558 0.0018638241 -515.53873 0 1524500 -515.53873 -515.53873 8.095382e-05 -0.00089367043 0.00080801376 0.00032851813 -515.53873 0 1524600 -515.53873 -515.53873 -9.4022049e-07 -1.555533e-05 2.689895e-06 1.0044773e-05 -515.53873 0 1524698 -515.53873 -515.53873 2.9312965e-08 1.0552808e-08 4.0842009e-08 3.6544079e-08 -515.53873 0 Loop time of 1.24648 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 = -515.536476252 -515.538732375 -515.538732375 Force two-norm initial, final = 0.636105 5.49456e-11 Force max component initial, final = 0.521204 3.22705e-11 Final line search alpha, max atom move = 1 3.22705e-11 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0746 | 1.0746 | 1.0746 | 0.0 | 86.21 Neigh | 0.048768 | 0.048768 | 0.048768 | 0.0 | 3.91 Comm | 0.031059 | 0.031059 | 0.031059 | 0.0 | 2.49 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.07 Other | | 0.09102 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5650 ave 5650 max 5650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27980 ave 27980 max 27980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27980 Ave neighs/atom = 241.207 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 : 1524698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524698 -515.35541 -515.35541 219.08213 38.196241 -219.91861 838.96877 -515.35541 0 1524700 -515.35559 -515.35559 125.90197 212.72803 290.34774 -125.36985 -515.35559 0 1524800 -515.35913 -515.35913 -2.7844302 -1.2229456 -3.1634255 -3.9669194 -515.35913 0 1524900 -515.35913 -515.35913 1.1261099 -0.034580513 3.8194364 -0.40652618 -515.35913 0 1525000 -515.35913 -515.35913 0.14441289 0.00061528437 0.12890106 0.30372233 -515.35913 0 1525100 -515.35913 -515.35913 0.016677712 -0.44711642 0.063724243 0.43342532 -515.35913 0 1525200 -515.35913 -515.35913 -0.018662845 -0.030125684 -0.086800904 0.060938053 -515.35913 0 1525240 -515.35913 -515.35913 -0.00037166955 0.0026657844 -0.0020553091 -0.0017254839 -515.35913 0 Loop time of 0.973626 on 1 procs for 542 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.355409824 -515.359131249 -515.359131249 Force two-norm initial, final = 0.739118 3.95708e-06 Force max component initial, final = 0.662821 2.1068e-06 Final line search alpha, max atom move = 1 2.1068e-06 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83626 | 0.83626 | 0.83626 | 0.0 | 85.89 Neigh | 0.041752 | 0.041752 | 0.041752 | 0.0 | 4.29 Comm | 0.0243 | 0.0243 | 0.0243 | 0.0 | 2.50 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.07 Other | | 0.07052 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5651 ave 5651 max 5651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27980 ave 27980 max 27980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27980 Ave neighs/atom = 241.207 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 : 1525240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525240 -515.14813 -515.14813 274.73171 -73.257067 -112.39495 1009.8471 -515.14813 0 1525300 -515.15352 -515.15352 40.562909 -0.17200954 155.61102 -33.750285 -515.15352 0 1525400 -515.15367 -515.15367 -0.66996876 -0.77202214 -0.98792388 -0.24996025 -515.15367 0 1525500 -515.15367 -515.15367 -0.37560475 -1.5797752 0.10422322 0.34873777 -515.15367 0 1525600 -515.15367 -515.15367 -0.0017453137 -0.0036622204 -0.0036165371 0.0020428164 -515.15367 0 1525700 -515.15367 -515.15367 4.3941918e-06 4.2974013e-06 -5.3484356e-06 1.423361e-05 -515.15367 0 1525799 -515.15367 -515.15367 7.9559831e-09 3.6437477e-09 1.9829894e-09 1.8241212e-08 -515.15367 0 Loop time of 1.02038 on 1 procs for 559 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.148130047 -515.15367157 -515.15367157 Force two-norm initial, final = 0.868856 3.87941e-11 Force max component initial, final = 0.798026 1.44135e-11 Final line search alpha, max atom move = 1 1.44135e-11 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87614 | 0.87614 | 0.87614 | 0.0 | 85.86 Neigh | 0.044239 | 0.044239 | 0.044239 | 0.0 | 4.34 Comm | 0.025276 | 0.025276 | 0.025276 | 0.0 | 2.48 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.07 Other | | 0.07392 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5651 ave 5651 max 5651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27968 ave 27968 max 27968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27968 Ave neighs/atom = 241.103 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1525799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525799 -514.92639 -514.92639 344.85472 -131.67035 -9.6265158 1175.861 -514.92639 0 1525800 -514.92662 -514.92662 -332.01076 -382.29077 -332.29075 -281.45076 -514.92662 0 1525900 -514.93405 -514.93405 -15.597721 -7.346283 -26.251255 -13.195625 -514.93405 0 1526000 -514.93406 -514.93406 -0.28674088 -0.34106166 -0.48619078 -0.032970192 -514.93406 0 1526100 -514.93406 -514.93406 -0.039494367 -0.04682086 -0.15183825 0.080176011 -514.93406 0 1526156 -514.93406 -514.93406 0.00032555655 0.018534392 -0.031714297 0.014156574 -514.93406 0 Loop time of 0.672338 on 1 procs for 357 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.926390357 -514.934060823 -514.934060823 Force two-norm initial, final = 1.00549 3.14803e-05 Force max component initial, final = 0.929542 2.50796e-05 Final line search alpha, max atom move = 1 2.50796e-05 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55033 | 0.55033 | 0.55033 | 0.0 | 81.85 Neigh | 0.056878 | 0.056878 | 0.056878 | 0.0 | 8.46 Comm | 0.017907 | 0.017907 | 0.017907 | 0.0 | 2.66 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.06 Other | | 0.0467 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5651 ave 5651 max 5651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27968 ave 27968 max 27968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27968 Ave neighs/atom = 241.103 Neighbor list builds = 79 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 : 1526156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526156 -514.70434 -514.70434 423.79441 -127.79628 79.630088 1319.5494 -514.70434 0 1526200 -514.71371 -514.71371 0.72559925 -7.7149335 -65.353547 75.245278 -514.71371 0 1526300 -514.71419 -514.71419 -0.77476166 -9.6970582 5.5977057 1.7750675 -514.71419 0 1526400 -514.7142 -514.7142 2.4233307 1.9281749 4.5518899 0.78992736 -514.7142 0 1526500 -514.7142 -514.7142 -0.3066091 0.21634119 -0.38463401 -0.75153449 -514.7142 0 1526600 -514.7142 -514.7142 -0.0002639402 -0.022345147 0.018067088 0.0034862384 -514.7142 0 1526700 -514.7142 -514.7142 3.6743669e-05 -0.00031792501 0.0003382734 8.9882619e-05 -514.7142 0 1526800 -514.7142 -514.7142 -3.2825844e-07 -1.3751743e-06 5.0776606e-07 -1.1736703e-07 -514.7142 0 1526900 -514.7142 -514.7142 -7.9728379e-09 1.4311532e-08 1.1628897e-08 -4.9858942e-08 -514.7142 0 1526981 -514.7142 -514.7142 6.4625474e-09 5.6901153e-09 7.505349e-09 6.1921779e-09 -514.7142 0 Loop time of 1.45292 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 = -514.704343205 -514.714196129 -514.714196129 Force two-norm initial, final = 1.12294 1.14873e-11 Force max component initial, final = 1.04363 5.93867e-12 Final line search alpha, max atom move = 1 5.93867e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2511 | 1.2511 | 1.2511 | 0.0 | 86.11 Neigh | 0.059217 | 0.059217 | 0.059217 | 0.0 | 4.08 Comm | 0.036109 | 0.036109 | 0.036109 | 0.0 | 2.49 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.0010049 | 0.0010049 | 0.0010049 | 0.0 | 0.07 Other | | 0.1053 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5651 ave 5651 max 5651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27952 ave 27952 max 27952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27952 Ave neighs/atom = 240.966 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 : 1526981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526981 -514.49644 -514.49644 490.91479 -74.203265 145.83006 1401.1176 -514.49644 0 1527000 -514.50585 -514.50585 -22.369171 40.608013 -75.065637 -32.649889 -514.50585 0 1527100 -514.50792 -514.50792 -14.795411 -34.89184 -21.76584 12.271448 -514.50792 0 1527200 -514.50795 -514.50795 5.9212215 5.2664151 5.9163205 6.580929 -514.50795 0 1527300 -514.50796 -514.50796 1.4164551 1.7030219 1.4944371 1.0519061 -514.50796 0 1527400 -514.50796 -514.50796 -0.27431953 -0.096330736 -0.66434735 -0.062280502 -514.50796 0 1527500 -514.50796 -514.50796 0.029098912 0.10037331 0.013932328 -0.027008898 -514.50796 0 1527529 -514.50796 -514.50796 -0.0032420486 -0.0011901261 -0.0031271899 -0.0054088299 -514.50796 0 Loop time of 1.01733 on 1 procs for 548 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.496435338 -514.507956926 -514.507956926 Force two-norm initial, final = 1.18801 5.59536e-06 Force max component initial, final = 1.10884 4.28072e-06 Final line search alpha, max atom move = 1 4.28072e-06 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8476 | 0.8476 | 0.8476 | 0.0 | 83.32 Neigh | 0.070686 | 0.070686 | 0.070686 | 0.0 | 6.95 Comm | 0.026468 | 0.026468 | 0.026468 | 0.0 | 2.60 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.06 Other | | 0.07182 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5651 ave 5651 max 5651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27890 ave 27890 max 27890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27890 Ave neighs/atom = 240.431 Neighbor list builds = 99 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1527529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527529 -514.31462 -514.31462 533.01782 12.778958 183.57906 1402.6954 -514.31462 0 1527600 -514.32643 -514.32643 -21.070033 -56.798208 -5.0259618 -1.3859283 -514.32643 0 1527700 -514.3268 -514.3268 5.1709445 -0.3020182 4.5253291 11.289523 -514.3268 0 1527800 -514.3268 -514.3268 -0.51913113 0.34146358 -0.88819628 -1.0106607 -514.3268 0 1527900 -514.3268 -514.3268 0.70745432 1.1329647 0.58757264 0.40182559 -514.3268 0 1527990 -514.3268 -514.3268 -0.014932255 -0.014930502 -0.0044220287 -0.025444234 -514.3268 0 Loop time of 0.878039 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 = -514.314622311 -514.326801611 -514.326801611 Force two-norm initial, final = 1.18777 2.37619e-05 Force max component initial, final = 1.11096 2.01544e-05 Final line search alpha, max atom move = 1 2.01544e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72517 | 0.72517 | 0.72517 | 0.0 | 82.59 Neigh | 0.066569 | 0.066569 | 0.066569 | 0.0 | 7.58 Comm | 0.023328 | 0.023328 | 0.023328 | 0.0 | 2.66 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.07 Other | | 0.06226 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5651 ave 5651 max 5651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27874 ave 27874 max 27874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27874 Ave neighs/atom = 240.293 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 : 1527990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527990 -514.16661 -514.16661 547.5223 119.46308 197.35235 1325.7515 -514.16661 0 1528000 -514.17389 -514.17389 -53.131635 -33.115342 -16.154783 -110.12478 -514.17389 0 1528100 -514.17816 -514.17816 12.065037 -10.215352 28.919249 17.491215 -514.17816 0 1528200 -514.17823 -514.17823 10.588337 12.535296 16.207417 3.0222977 -514.17823 0 1528300 -514.17823 -514.17823 0.58356576 -2.0490854 1.9845033 1.8152794 -514.17823 0 1528400 -514.17823 -514.17823 0.046650239 -0.061140113 0.29593889 -0.094848062 -514.17823 0 1528479 -514.17823 -514.17823 -0.0006505169 0.0011574708 -0.0010155621 -0.0020934593 -514.17823 0 Loop time of 0.953899 on 1 procs for 489 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.166613876 -514.178231659 -514.178231659 Force two-norm initial, final = 1.12646 5.27681e-06 Force max component initial, final = 1.05097 1.65981e-06 Final line search alpha, max atom move = 1 1.65981e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76881 | 0.76881 | 0.76881 | 0.0 | 80.60 Neigh | 0.092322 | 0.092322 | 0.092322 | 0.0 | 9.68 Comm | 0.025734 | 0.025734 | 0.025734 | 0.0 | 2.70 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.0006454 | 0.0006454 | 0.0006454 | 0.0 | 0.07 Other | | 0.06626 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5658 ave 5658 max 5658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27791 ave 27791 max 27791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27791 Ave neighs/atom = 239.578 Neighbor list builds = 117 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 : 1528479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528479 -514.05546 -514.05546 538.78182 233.36509 197.48755 1185.4928 -514.05546 0 1528500 -514.06329 -514.06329 305.3587 577.1128 365.31599 -26.352687 -514.06329 0 1528600 -514.06544 -514.06544 1.5695205 -1.7824793 -4.3745185 10.865559 -514.06544 0 1528700 -514.06545 -514.06545 0.65308152 0.89222379 0.13427101 0.93274976 -514.06545 0 1528800 -514.06546 -514.06546 0.42917485 -0.59640047 2.2314699 -0.34754491 -514.06546 0 1528900 -514.06546 -514.06546 -0.0061253918 -0.23184618 0.11541761 0.0980524 -514.06546 0 1529000 -514.06546 -514.06546 -0.00016627075 -3.0776023e-05 -0.00020255453 -0.00026548169 -514.06546 0 1529100 -514.06546 -514.06546 -8.3381014e-06 2.3028439e-06 -8.214687e-06 -1.9102461e-05 -514.06546 0 1529200 -514.06546 -514.06546 2.1065789e-07 1.0835419e-06 1.167083e-06 -1.6186512e-06 -514.06546 0 1529264 -514.06546 -514.06546 3.6781715e-09 -3.2032079e-09 -6.4443461e-09 2.0682068e-08 -514.06546 0 Loop time of 1.43555 on 1 procs for 785 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.055464463 -514.065456502 -514.065456502 Force two-norm initial, final = 1.02087 4.58361e-11 Force max component initial, final = 0.940706 1.64146e-11 Final line search alpha, max atom move = 1 1.64146e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2195 | 1.2195 | 1.2195 | 0.0 | 84.95 Neigh | 0.073127 | 0.073127 | 0.073127 | 0.0 | 5.09 Comm | 0.036625 | 0.036625 | 0.036625 | 0.0 | 2.55 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00099397 | 0.00099397 | 0.00099397 | 0.0 | 0.07 Other | | 0.1051 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5657 ave 5657 max 5657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27701 ave 27701 max 27701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27701 Ave neighs/atom = 238.802 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 : 1529264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529264 -513.97994 -513.97994 490.65664 306.1777 178.48101 987.31122 -513.97994 0 1529300 -513.98625 -513.98625 174.31218 140.13415 256.16879 126.63361 -513.98625 0 1529400 -513.98731 -513.98731 -11.372702 -23.052956 -3.6292852 -7.4358648 -513.98731 0 1529500 -513.98734 -513.98734 1.5740677 5.2871633 -0.65865117 0.093690845 -513.98734 0 1529600 -513.98734 -513.98734 0.95860139 -0.0092554216 2.3352723 0.54978728 -513.98734 0 1529700 -513.98734 -513.98734 -1.6488185 -2.7053498 0.24092011 -2.4820259 -513.98734 0 1529800 -513.98734 -513.98734 0.010546569 0.13074966 0.14135781 -0.24046777 -513.98734 0 1529900 -513.98734 -513.98734 -0.004186493 0.24623226 -0.075755259 -0.18303648 -513.98734 0 1530000 -513.98734 -513.98734 -0.010370776 -0.0045647098 -0.032382827 0.005835209 -513.98734 0 1530100 -513.98734 -513.98734 -0.00056792487 -0.00053076043 -0.00064510247 -0.00052791171 -513.98734 0 1530200 -513.98734 -513.98734 -1.4471098e-06 -1.9504635e-05 2.7427975e-05 -1.2264669e-05 -513.98734 0 1530300 -513.98734 -513.98734 -2.3537918e-08 -2.8539041e-08 -2.4856669e-08 -1.7218043e-08 -513.98734 0 1530335 -513.98734 -513.98734 -6.1188692e-08 -9.5898089e-08 -8.1513405e-08 -6.1545804e-09 -513.98734 0 Loop time of 1.90865 on 1 procs for 1071 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.979944912 -513.987344142 -513.987344142 Force two-norm initial, final = 0.870619 1.00749e-10 Force max component initial, final = 0.784238 7.62366e-11 Final line search alpha, max atom move = 1 7.62366e-11 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6421 | 1.6421 | 1.6421 | 0.0 | 86.03 Neigh | 0.075393 | 0.075393 | 0.075393 | 0.0 | 3.95 Comm | 0.048221 | 0.048221 | 0.048221 | 0.0 | 2.53 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.01 Modify | 0.0012558 | 0.0012558 | 0.0012558 | 0.0 | 0.07 Other | | 0.1414 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27705 ave 27705 max 27705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27705 Ave neighs/atom = 238.836 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 : 1530335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530335 -513.93455 -513.93455 390.96979 302.6844 136.91924 733.30575 -513.93455 0 1530400 -513.93847 -513.93847 10.476398 95.482324 -57.866475 -6.1866538 -513.93847 0 1530500 -513.93884 -513.93884 -5.6799929 -3.7046169 -9.5250504 -3.8103115 -513.93884 0 1530600 -513.93884 -513.93884 -4.0295919 -0.93592954 -6.1002092 -5.052637 -513.93884 0 1530700 -513.93884 -513.93884 0.61711021 -0.12122826 1.6265911 0.3459678 -513.93884 0 1530800 -513.93885 -513.93885 0.26000893 0.84049124 0.74725172 -0.80771617 -513.93885 0 1530900 -513.93885 -513.93885 0.046077479 -0.12091761 -0.45238645 0.7115365 -513.93885 0 1531000 -513.93885 -513.93885 -0.26084789 -0.12599113 -0.26152429 -0.39502824 -513.93885 0 1531100 -513.93885 -513.93885 -0.0035817885 -0.0014017381 -0.0049234781 -0.0044201493 -513.93885 0 1531200 -513.93885 -513.93885 -0.0015329905 -0.0017787202 -0.0015153285 -0.0013049227 -513.93885 0 1531300 -513.93885 -513.93885 -2.9290409e-07 -2.5424706e-07 -5.1346092e-07 -1.110043e-07 -513.93885 0 1531400 -513.93885 -513.93885 -8.9063837e-08 -1.4676378e-07 8.5231619e-09 -1.2895089e-07 -513.93885 0 1531500 -513.93885 -513.93885 8.8997247e-09 4.105384e-09 -5.7865909e-09 2.8380381e-08 -513.93885 0 1531524 -513.93885 -513.93885 -3.573867e-09 -2.0898411e-09 -6.943515e-09 -1.6882448e-09 -513.93885 0 Loop time of 2.01813 on 1 procs for 1189 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.93454998 -513.938845087 -513.938845087 Force two-norm initial, final = 0.665435 6.73132e-12 Force max component initial, final = 0.583024 5.52445e-12 Final line search alpha, max atom move = 1 5.52445e-12 Iterations, force evaluations = 1189 2378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7539 | 1.7539 | 1.7539 | 0.0 | 86.91 Neigh | 0.063855 | 0.063855 | 0.063855 | 0.0 | 3.16 Comm | 0.050088 | 0.050088 | 0.050088 | 0.0 | 2.48 Output | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.02 Modify | 0.0013371 | 0.0013371 | 0.0013371 | 0.0 | 0.07 Other | | 0.1485 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27685 ave 27685 max 27685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27685 Ave neighs/atom = 238.664 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 : 1531524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531524 -513.91188 -513.91188 247.00789 219.30926 80.085557 441.62886 -513.91188 0 1531600 -513.91343 -513.91343 -8.9285329 7.7092558 -63.747139 29.252284 -513.91343 0 1531700 -513.91351 -513.91351 -3.9911716 -3.1581939 5.5459944 -14.361315 -513.91351 0 1531800 -513.91352 -513.91352 -2.9208431 -5.5237191 -4.5551121 1.3163019 -513.91352 0 1531900 -513.91352 -513.91352 -0.014257476 1.4306978 0.19937253 -1.6728427 -513.91352 0 1532000 -513.91352 -513.91352 -0.047641445 -0.038118931 -0.073240207 -0.031565197 -513.91352 0 1532100 -513.91352 -513.91352 0.045810747 0.031318246 0.068450249 0.037663745 -513.91352 0 1532200 -513.91352 -513.91352 -0.0051476572 -0.0016017393 -0.011342581 -0.0024986516 -513.91352 0 1532293 -513.91352 -513.91352 1.5946506e-06 4.2384203e-06 1.0862442e-06 -5.4071287e-07 -513.91352 0 Loop time of 1.311 on 1 procs for 769 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.911879774 -513.913517249 -513.913517249 Force two-norm initial, final = 0.411918 9.11839e-08 Force max component initial, final = 0.351385 2.55545e-08 Final line search alpha, max atom move = 1 2.55545e-08 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1342 | 1.1342 | 1.1342 | 0.0 | 86.51 Neigh | 0.047399 | 0.047399 | 0.047399 | 0.0 | 3.62 Comm | 0.032598 | 0.032598 | 0.032598 | 0.0 | 2.49 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00092387 | 0.00092387 | 0.00092387 | 0.0 | 0.07 Other | | 0.09577 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5640 ave 5640 max 5640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27643 ave 27643 max 27643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27643 Ave neighs/atom = 238.302 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 : 1532293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532293 -513.90623 -513.90623 76.349323 80.273036 15.656541 133.11839 -513.90623 0 1532300 -513.90631 -513.90631 -6.4686206 -30.63276 10.332432 0.89446622 -513.90631 0 1532400 -513.90643 -513.90643 2.4531396 0.81723144 4.3802554 2.1619319 -513.90643 0 1532500 -513.90643 -513.90643 -0.98359034 -0.66766091 -2.9260685 0.64295836 -513.90643 0 1532600 -513.90643 -513.90643 -0.052101733 -0.12320029 -0.09455614 0.061451227 -513.90643 0 1532642 -513.90643 -513.90643 -0.010592552 -0.033580753 -0.044326223 0.046129319 -513.90643 0 Loop time of 0.623859 on 1 procs for 349 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.906228211 -513.906432109 -513.906432109 Force two-norm initial, final = 0.129893 6.71763e-05 Force max component initial, final = 0.105966 3.67212e-05 Final line search alpha, max atom move = 1 3.67212e-05 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53551 | 0.53551 | 0.53551 | 0.0 | 85.84 Neigh | 0.025728 | 0.025728 | 0.025728 | 0.0 | 4.12 Comm | 0.015848 | 0.015848 | 0.015848 | 0.0 | 2.54 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.07 Other | | 0.04625 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5640 ave 5640 max 5640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27649 ave 27649 max 27649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27649 Ave neighs/atom = 238.353 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 : 1532642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532642 -513.91562 -513.91562 -102.11516 -78.374792 -50.822729 -177.14796 -513.91562 0 1532700 -513.91588 -513.91588 60.946948 95.753736 54.928248 32.158861 -513.91588 0 1532800 -513.91593 -513.91593 -2.5081772 -5.4166734 -6.2178243 4.1099661 -513.91593 0 1532900 -513.91593 -513.91593 -1.6923702 -3.5169784 -0.77923127 -0.78090091 -513.91593 0 1533000 -513.91593 -513.91593 -0.086941336 -0.16446104 -0.82292207 0.7265591 -513.91593 0 1533100 -513.91593 -513.91593 1.7285896 1.5879395 1.2727791 2.3250502 -513.91593 0 1533200 -513.91593 -513.91593 -0.010598366 -0.012928477 -0.032771086 0.013904465 -513.91593 0 1533300 -513.91593 -513.91593 -0.0098711623 -0.077933145 -0.013942807 0.062262465 -513.91593 0 1533400 -513.91593 -513.91593 0.00023540915 0.00058654037 0.0012669671 -0.00114728 -513.91593 0 1533500 -513.91593 -513.91593 1.3592268e-06 2.3643316e-06 8.3817585e-06 -6.6684099e-06 -513.91593 0 1533600 -513.91593 -513.91593 -5.6446127e-08 1.1156421e-08 -6.7707536e-08 -1.1278727e-07 -513.91593 0 1533601 -513.91593 -513.91593 9.8741821e-08 2.3894176e-07 7.7664166e-08 -2.0380465e-08 -513.91593 0 Loop time of 1.66018 on 1 procs for 959 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.915617227 -513.91593481 -513.91593481 Force two-norm initial, final = 0.165957 2.0119e-10 Force max component initial, final = 0.141035 1.902e-10 Final line search alpha, max atom move = 1 1.902e-10 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4338 | 1.4338 | 1.4338 | 0.0 | 86.36 Neigh | 0.059365 | 0.059365 | 0.059365 | 0.0 | 3.58 Comm | 0.041545 | 0.041545 | 0.041545 | 0.0 | 2.50 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.02 Modify | 0.0011649 | 0.0011649 | 0.0011649 | 0.0 | 0.07 Other | | 0.124 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27635 ave 27635 max 27635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27635 Ave neighs/atom = 238.233 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 : 1533601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533601 -513.94219 -513.94219 -271.37827 -219.55522 -115.11866 -479.46093 -513.94219 0 1533700 -513.94411 -513.94411 -13.860844 -14.769848 -43.553746 16.741062 -513.94411 0 1533800 -513.94414 -513.94414 2.5846097 -8.0496223 5.7018437 10.101608 -513.94414 0 1533900 -513.94415 -513.94415 4.2829934 0.2580423 12.442671 0.14826714 -513.94415 0 1534000 -513.94415 -513.94415 0.98634235 1.9433343 -1.664202 2.6798948 -513.94415 0 1534100 -513.94415 -513.94415 0.020417161 0.046492035 -0.022296188 0.037055638 -513.94415 0 1534200 -513.94415 -513.94415 0.013236351 0.010273015 0.015880799 0.013555239 -513.94415 0 1534300 -513.94415 -513.94415 0.001253277 0.00098836403 0.0042083172 -0.0014368503 -513.94415 0 1534400 -513.94415 -513.94415 2.1649241e-07 -7.4342051e-05 7.5003331e-05 -1.1802525e-08 -513.94415 0 1534476 -513.94415 -513.94415 1.0181958e-08 5.3587573e-08 8.936356e-08 -1.1240526e-07 -513.94415 0 Loop time of 1.52613 on 1 procs for 875 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.942193592 -513.944153208 -513.944153208 Force two-norm initial, final = 0.444711 1.37536e-10 Force max component initial, final = 0.381646 8.94644e-11 Final line search alpha, max atom move = 1 8.94644e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.277 | 1.277 | 1.277 | 0.0 | 83.68 Neigh | 0.098394 | 0.098394 | 0.098394 | 0.0 | 6.45 Comm | 0.040394 | 0.040394 | 0.040394 | 0.0 | 2.65 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.001009 | 0.001009 | 0.001009 | 0.0 | 0.07 Other | | 0.1091 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27655 ave 27655 max 27655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27655 Ave neighs/atom = 238.405 Neighbor list builds = 140 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 : 1534476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534476 -513.9916 -513.9916 -415.38982 -309.33249 -172.91 -763.92697 -513.9916 0 1534500 -513.99468 -513.99468 -102.57156 -59.868025 -83.740958 -164.1057 -513.99468 0 1534600 -513.99638 -513.99638 -1.7404783 -13.78797 11.556491 -2.9899563 -513.99638 0 1534700 -513.99639 -513.99639 -3.9942413 -5.8083188 -5.6879356 -0.48646952 -513.99639 0 1534800 -513.99639 -513.99639 -0.61359372 -0.97941369 -0.44730937 -0.41405809 -513.99639 0 1534900 -513.99639 -513.99639 -0.00949028 -0.010016547 -0.010299945 -0.0081543476 -513.99639 0 1535000 -513.99639 -513.99639 -2.6072778e-05 -3.0999925e-05 -3.3267838e-05 -1.3950571e-05 -513.99639 0 1535100 -513.99639 -513.99639 -2.2076435e-07 -6.3650097e-07 -5.7332706e-07 5.4753498e-07 -513.99639 0 1535166 -513.99639 -513.99639 1.6966691e-08 1.2906998e-09 1.9969366e-08 2.9640008e-08 -513.99639 0 Loop time of 1.24403 on 1 procs for 690 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -513.991600903 -513.996391177 -513.996391177 Force two-norm initial, final = 0.694772 5.48428e-11 Force max component initial, final = 0.607766 2.35774e-11 Final line search alpha, max atom move = 1 2.35774e-11 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0702 | 1.0702 | 1.0702 | 0.0 | 86.02 Neigh | 0.047462 | 0.047462 | 0.047462 | 0.0 | 3.82 Comm | 0.031573 | 0.031573 | 0.031573 | 0.0 | 2.54 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00081301 | 0.00081301 | 0.00081301 | 0.0 | 0.07 Other | | 0.09387 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5649 ave 5649 max 5649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27681 ave 27681 max 27681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27681 Ave neighs/atom = 238.629 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 : 1535166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535166 -514.0712 -514.0712 -524.17154 -331.32719 -217.7174 -1023.47 -514.0712 0 1535200 -514.07746 -514.07746 55.03043 -199.014 141.79176 222.31353 -514.07746 0 1535300 -514.07933 -514.07933 -3.8254924 1.9778332 -3.5156535 -9.9386568 -514.07933 0 1535400 -514.07936 -514.07936 1.7654295 -1.0561809 4.4553464 1.8971229 -514.07936 0 1535500 -514.07936 -514.07936 1.1793124 0.59073631 0.62577819 2.3214228 -514.07936 0 1535600 -514.07936 -514.07936 0.02784807 -0.39393788 0.96628139 -0.48879929 -514.07936 0 1535700 -514.07936 -514.07936 0.14906394 0.11388079 -0.10549627 0.43880731 -514.07936 0 1535800 -514.07936 -514.07936 0.031699454 -0.0066795779 0.034126438 0.067651502 -514.07936 0 1535900 -514.07936 -514.07936 0.0038626538 0.0038209679 0.0038764779 0.0038905156 -514.07936 0 1535948 -514.07936 -514.07936 0.00071136523 0.0011026674 0.0003467615 0.00068466677 -514.07936 0 Loop time of 1.38984 on 1 procs for 782 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.071198334 -514.07935933 -514.07935933 Force two-norm initial, final = 0.90783 1.0916e-06 Force max component initial, final = 0.813612 8.75791e-07 Final line search alpha, max atom move = 1 8.75791e-07 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1751 | 1.1751 | 1.1751 | 0.0 | 84.55 Neigh | 0.076334 | 0.076334 | 0.076334 | 0.0 | 5.49 Comm | 0.035801 | 0.035801 | 0.035801 | 0.0 | 2.58 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.01 Modify | 0.00087643 | 0.00087643 | 0.00087643 | 0.0 | 0.06 Other | | 0.1015 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5650 ave 5650 max 5650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27707 ave 27707 max 27707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27707 Ave neighs/atom = 238.853 Neighbor list builds = 114 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1535948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535948 -514.18744 -514.18744 -597.40956 -289.2621 -241.11146 -1261.8551 -514.18744 0 1536000 -514.19755 -514.19755 -3.8917552 -128.65292 85.18784 31.78981 -514.19755 0 1536100 -514.19882 -514.19882 -2.7195837 -0.11033277 -2.6897624 -5.3586559 -514.19882 0 1536200 -514.19883 -514.19883 -3.3132102 -6.9849394 -7.6209155 4.6662243 -514.19883 0 1536300 -514.19883 -514.19883 0.35283498 0.71369559 0.22291007 0.12189928 -514.19883 0 1536400 -514.19883 -514.19883 0.020362373 0.022620278 0.027744671 0.010722168 -514.19883 0 1536500 -514.19883 -514.19883 4.7260949e-06 -6.5405328e-05 3.4961858e-05 4.4621755e-05 -514.19883 0 1536600 -514.19883 -514.19883 -1.044577e-07 -3.6157124e-08 -3.5483587e-07 7.7619883e-08 -514.19883 0 1536700 -514.19883 -514.19883 -7.1723447e-08 8.8945346e-09 -7.591425e-08 -1.4815063e-07 -514.19883 0 1536738 -514.19883 -514.19883 -3.7045353e-09 8.2737711e-10 2.5183031e-09 -1.4459286e-08 -514.19883 0 Loop time of 1.34337 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 = -514.187439656 -514.198827892 -514.198827892 Force two-norm initial, final = 1.09145 2.57405e-11 Force max component initial, final = 1.00213 1.14811e-11 Final line search alpha, max atom move = 1 1.14811e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.154 | 1.154 | 1.154 | 0.0 | 85.91 Neigh | 0.05483 | 0.05483 | 0.05483 | 0.0 | 4.08 Comm | 0.034442 | 0.034442 | 0.034442 | 0.0 | 2.56 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.06 Other | | 0.09901 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5651 ave 5651 max 5651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27741 ave 27741 max 27741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27741 Ave neighs/atom = 239.147 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 : 1536738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536738 -514.34363 -514.34363 -635.06562 -199.81825 -240.1146 -1465.264 -514.34363 0 1536800 -514.35702 -514.35702 44.55984 4.0011233 100.22783 29.450567 -514.35702 0 1536900 -514.35731 -514.35731 13.670465 4.5608198 23.106391 13.344183 -514.35731 0 1537000 -514.35732 -514.35732 -2.4500431 -6.9156447 0.074811274 -0.50929585 -514.35732 0 1537100 -514.35733 -514.35733 0.20783168 0.26771219 -0.042723298 0.39850613 -514.35733 0 1537200 -514.35733 -514.35733 -0.3432575 -0.30136025 -0.50502084 -0.22339141 -514.35733 0 1537300 -514.35733 -514.35733 -0.0016394051 0.0048210367 -0.019373322 0.0096340701 -514.35733 0 1537400 -514.35733 -514.35733 -0.0096812045 -0.019083267 0.00049489856 -0.010455245 -514.35733 0 1537500 -514.35733 -514.35733 5.8801274e-06 1.8165385e-05 1.0864926e-05 -1.1389929e-05 -514.35733 0 1537509 -514.35733 -514.35733 -5.8315353e-06 -0.00039752282 9.5717726e-05 0.00028431049 -514.35733 0 Loop time of 1.39239 on 1 procs for 771 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.343628861 -514.35732734 -514.35732734 Force two-norm initial, final = 1.24307 3.95576e-07 Force max component initial, final = 1.16242 3.15017e-07 Final line search alpha, max atom move = 1 3.15017e-07 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1562 | 1.1562 | 1.1562 | 0.0 | 83.04 Neigh | 0.098193 | 0.098193 | 0.098193 | 0.0 | 7.05 Comm | 0.037152 | 0.037152 | 0.037152 | 0.0 | 2.67 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00096059 | 0.00096059 | 0.00096059 | 0.0 | 0.07 Other | | 0.09968 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5651 ave 5651 max 5651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27800 ave 27800 max 27800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27800 Ave neighs/atom = 239.655 Neighbor list builds = 137 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1537509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537509 -514.5381 -514.5381 -642.72187 -101.88845 -220.77344 -1605.5037 -514.5381 0 1537600 -514.55242 -514.55242 -103.53674 -51.377341 -164.74695 -94.485931 -514.55242 0 1537700 -514.55262 -514.55262 -0.8439073 1.8336302 -5.3450581 0.97970593 -514.55262 0 1537800 -514.55262 -514.55262 0.52119517 0.55161019 0.89866878 0.11330655 -514.55262 0 1537900 -514.55262 -514.55262 0.075202848 0.13589637 0.020453972 0.069258207 -514.55262 0 1538000 -514.55262 -514.55262 -2.8813781e-05 0.00047007997 0.00025840132 -0.00081492264 -514.55262 0 1538100 -514.55262 -514.55262 -7.4029019e-06 2.248742e-05 -3.1664686e-05 -1.303144e-05 -514.55262 0 1538200 -514.55262 -514.55262 6.6591297e-06 7.2095458e-06 6.9996709e-06 5.7681724e-06 -514.55262 0 1538277 -514.55262 -514.55262 1.329627e-08 3.029768e-08 2.2595365e-08 -1.3004235e-08 -514.55262 0 Loop time of 1.36333 on 1 procs for 768 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.538103186 -514.552622547 -514.552622547 Force two-norm initial, final = 1.34794 5.95171e-11 Force max component initial, final = 1.27231 2.39839e-11 Final line search alpha, max atom move = 1 2.39839e-11 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1528 | 1.1528 | 1.1528 | 0.0 | 84.56 Neigh | 0.073691 | 0.073691 | 0.073691 | 0.0 | 5.41 Comm | 0.035521 | 0.035521 | 0.035521 | 0.0 | 2.61 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00096393 | 0.00096393 | 0.00096393 | 0.0 | 0.07 Other | | 0.1001 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5642 ave 5642 max 5642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27879 ave 27879 max 27879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27879 Ave neighs/atom = 240.336 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 : 1538277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538277 -514.76331 -514.76331 -611.78225 -6.6637992 -175.6852 -1652.9978 -514.76331 0 1538300 -514.77435 -514.77435 -26.782854 -221.35556 37.653225 103.35378 -514.77435 0 1538400 -514.7769 -514.7769 41.577945 107.77553 -26.026079 42.984389 -514.7769 0 1538500 -514.77696 -514.77696 -0.66440876 -5.1813326 6.1016314 -2.9135251 -514.77696 0 1538600 -514.77697 -514.77697 -0.16518404 -0.18202145 -0.1836236 -0.12990707 -514.77697 0 1538700 -514.77697 -514.77697 -0.15358611 -0.087412911 -0.1751782 -0.19816722 -514.77697 0 1538800 -514.77697 -514.77697 -2.0997292e-05 -0.00012366301 -0.00015964464 0.00022031578 -514.77697 0 1538900 -514.77697 -514.77697 7.7227605e-05 6.5722062e-05 0.00010901512 5.6945635e-05 -514.77697 0 1538920 -514.77697 -514.77697 -1.1873239e-06 -1.4687786e-06 -4.5743721e-06 2.481179e-06 -514.77697 0 Loop time of 1.19576 on 1 procs for 643 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -514.763313716 -514.776966609 -514.776966609 Force two-norm initial, final = 1.38076 7.46795e-09 Force max component initial, final = 1.30865 3.61904e-09 Final line search alpha, max atom move = 1 3.61904e-09 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99409 | 0.99409 | 0.99409 | 0.0 | 83.13 Neigh | 0.081689 | 0.081689 | 0.081689 | 0.0 | 6.83 Comm | 0.031724 | 0.031724 | 0.031724 | 0.0 | 2.65 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.00082541 | 0.00082541 | 0.00082541 | 0.0 | 0.07 Other | | 0.08724 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5651 ave 5651 max 5651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27910 ave 27910 max 27910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27910 Ave neighs/atom = 240.603 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 : 1538920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538920 -515.00621 -515.00621 -544.29835 68.401343 -101.67724 -1599.6192 -515.00621 0 1539000 -515.01765 -515.01765 -14.428123 23.38981 57.457301 -124.13148 -515.01765 0 1539100 -515.01773 -515.01773 -5.6868434 -0.31407715 -3.9876713 -12.758782 -515.01773 0 1539200 -515.01774 -515.01774 -3.2553234 -9.8405691 5.852843 -5.7782441 -515.01774 0 1539300 -515.01774 -515.01774 -0.3007178 -0.44527238 -0.37271118 -0.084169859 -515.01774 0 1539400 -515.01774 -515.01774 0.20842637 0.29352399 0.11753517 0.21421995 -515.01774 0 1539463 -515.01774 -515.01774 -0.050806915 -0.074901152 -0.0062318439 -0.07128775 -515.01774 0 Loop time of 1.03404 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 = -515.006212295 -515.017739025 -515.017739025 Force two-norm initial, final = 1.33396 8.273e-05 Force max component initial, final = 1.26534 5.91984e-05 Final line search alpha, max atom move = 1 5.91984e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84314 | 0.84314 | 0.84314 | 0.0 | 81.54 Neigh | 0.087377 | 0.087377 | 0.087377 | 0.0 | 8.45 Comm | 0.028667 | 0.028667 | 0.028667 | 0.0 | 2.77 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.07 Other | | 0.07404 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5651 ave 5651 max 5651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27924 ave 27924 max 27924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27924 Ave neighs/atom = 240.724 Neighbor list builds = 128 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 : 1539463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539463 -515.25075 -515.25075 -453.25777 101.74975 -3.1410683 -1458.382 -515.25075 0 1539500 -515.25887 -515.25887 -30.229692 70.083511 -14.476788 -146.2958 -515.25887 0 1539600 -515.25956 -515.25956 2.5862159 21.392834 -2.7359496 -10.898236 -515.25956 0 1539700 -515.25957 -515.25957 2.4063184 10.915869 4.0051333 -7.7020469 -515.25957 0 1539800 -515.25958 -515.25958 1.1423453 3.0289955 2.3268556 -1.9288151 -515.25958 0 1539900 -515.25958 -515.25958 0.024685764 0.036721441 -0.083279031 0.12061488 -515.25958 0 1540000 -515.25958 -515.25958 0.0037130153 0.005607357 0.015659893 -0.010128204 -515.25958 0 1540100 -515.25958 -515.25958 0.00011155551 6.7546893e-05 7.0357091e-05 0.00019676256 -515.25958 0 1540200 -515.25958 -515.25958 8.4334003e-07 -1.1873659e-06 3.6703105e-06 4.7075537e-08 -515.25958 0 1540221 -515.25958 -515.25958 -1.090478e-06 -9.087106e-07 -1.1597984e-06 -1.2029251e-06 -515.25958 0 Loop time of 1.35878 on 1 procs for 758 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.250745547 -515.25957705 -515.25957705 Force two-norm initial, final = 1.21743 1.77849e-09 Force max component initial, final = 1.15287 9.51055e-10 Final line search alpha, max atom move = 1 9.51055e-10 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1325 | 1.1325 | 1.1325 | 0.0 | 83.34 Neigh | 0.091109 | 0.091109 | 0.091109 | 0.0 | 6.71 Comm | 0.03567 | 0.03567 | 0.03567 | 0.0 | 2.63 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00088549 | 0.00088549 | 0.00088549 | 0.0 | 0.07 Other | | 0.09848 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5651 ave 5651 max 5651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27908 ave 27908 max 27908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27908 Ave neighs/atom = 240.586 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 : 1540221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540221 -515.48076 -515.48076 -353.41731 80.709372 111.56393 -1252.5252 -515.48076 0 1540300 -515.48674 -515.48674 -16.995134 -41.371561 -62.70564 53.0918 -515.48674 0 1540400 -515.4869 -515.4869 -1.4233475 -16.960568 7.9418238 4.7487016 -515.4869 0 1540500 -515.48691 -515.48691 3.8721337 5.6589391 1.6126885 4.3447734 -515.48691 0 1540600 -515.48691 -515.48691 0.45265434 0.64928596 0.7033972 0.0052798678 -515.48691 0 1540700 -515.48691 -515.48691 0.08512431 -0.10080574 0.4292653 -0.073086634 -515.48691 0 1540800 -515.48691 -515.48691 0.10160716 0.093808216 0.11136787 0.099645382 -515.48691 0 1540900 -515.48691 -515.48691 0.079357253 0.25706536 0.035511784 -0.054505386 -515.48691 0 1540915 -515.48691 -515.48691 -0.03220208 -0.0090990248 -0.022571205 -0.06493601 -515.48691 0 Loop time of 1.24518 on 1 procs for 694 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.480755162 -515.48691039 -515.48691039 Force two-norm initial, final = 1.05126 9.50276e-05 Force max component initial, final = 0.989669 5.13171e-05 Final line search alpha, max atom move = 1 5.13171e-05 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0191 | 1.0191 | 1.0191 | 0.0 | 81.85 Neigh | 0.10274 | 0.10274 | 0.10274 | 0.0 | 8.25 Comm | 0.034154 | 0.034154 | 0.034154 | 0.0 | 2.74 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.06 Other | | 0.08814 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5659 ave 5659 max 5659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27901 ave 27901 max 27901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27901 Ave neighs/atom = 240.526 Neighbor list builds = 144 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 : 1540915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540915 -515.68227 -515.68227 -258.48886 4.6928333 230.93409 -1011.0935 -515.68227 0 1541000 -515.68612 -515.68612 4.6500745 9.0539385 -2.9284459 7.8247309 -515.68612 0 1541100 -515.68616 -515.68616 -4.9402135 -7.9582667 -4.9095111 -1.9528627 -515.68616 0 1541200 -515.68616 -515.68616 -0.0044468352 0.0035188543 -0.00018451779 -0.016674842 -515.68616 0 1541300 -515.68616 -515.68616 -4.1577772e-05 -0.00063088109 -0.0037357289 0.0042418767 -515.68616 0 1541400 -515.68616 -515.68616 -1.1171759e-08 1.4899359e-07 1.2786132e-07 -3.1037019e-07 -515.68616 0 1541448 -515.68616 -515.68616 -1.5397983e-08 -1.764045e-08 2.1707197e-09 -3.0724218e-08 -515.68616 0 Loop time of 0.951102 on 1 procs for 533 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.682269426 -515.686157657 -515.686157657 Force two-norm initial, final = 0.865926 2.82266e-11 Force max component initial, final = 0.798648 2.42728e-11 Final line search alpha, max atom move = 1 2.42728e-11 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.794 | 0.794 | 0.794 | 0.0 | 83.48 Neigh | 0.062082 | 0.062082 | 0.062082 | 0.0 | 6.53 Comm | 0.025294 | 0.025294 | 0.025294 | 0.0 | 2.66 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.07 Other | | 0.06898 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5657 ave 5657 max 5657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27903 ave 27903 max 27903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27903 Ave neighs/atom = 240.543 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 : 1541448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541448 -515.84509 -515.84509 -179.12283 -114.90436 342.01708 -764.48122 -515.84509 0 1541500 -515.84723 -515.84723 17.315511 12.924261 12.393056 26.629217 -515.84723 0 1541600 -515.84729 -515.84729 0.93846372 0.2421204 1.3097999 1.2634708 -515.84729 0 1541700 -515.84729 -515.84729 -1.2239011 -1.5354761 -1.6655695 -0.4706578 -515.84729 0 1541800 -515.84729 -515.84729 -0.13907575 0.22383414 0.45541034 -1.0964717 -515.84729 0 1541859 -515.84729 -515.84729 -0.043320625 -0.027253819 -0.054449897 -0.04825816 -515.84729 0 Loop time of 0.745594 on 1 procs for 411 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.845090945 -515.847293054 -515.847293054 Force two-norm initial, final = 0.702266 7.02789e-05 Force max component initial, final = 0.603729 4.29886e-05 Final line search alpha, max atom move = 1 4.29886e-05 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62644 | 0.62644 | 0.62644 | 0.0 | 84.02 Neigh | 0.044098 | 0.044098 | 0.044098 | 0.0 | 5.91 Comm | 0.019521 | 0.019521 | 0.019521 | 0.0 | 2.62 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.06 Other | | 0.05496 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27885 ave 27885 max 27885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27885 Ave neighs/atom = 240.388 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 : 1541859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541859 -515.9635 -515.9635 -116.84075 -256.95858 436.35565 -529.91933 -515.9635 0 1541900 -515.96454 -515.96454 -27.822592 4.9381469 -55.303401 -33.102521 -515.96454 0 1542000 -515.96459 -515.96459 0.88949285 1.012358 1.4112208 0.24489977 -515.96459 0 1542100 -515.96459 -515.96459 -0.065715385 -0.58570695 -0.32113568 0.70969648 -515.96459 0 1542200 -515.96459 -515.96459 -0.37603707 -0.90681035 -0.07812752 -0.14317334 -515.96459 0 1542300 -515.96459 -515.96459 -0.0068704333 -0.0051567527 -0.0066134314 -0.0088411159 -515.96459 0 1542400 -515.96459 -515.96459 -0.00058131016 -0.00092557502 -5.0132352e-05 -0.00076822309 -515.96459 0 1542448 -515.96459 -515.96459 -2.3793252e-06 3.6429719e-06 1.8117451e-05 -2.8898398e-05 -515.96459 0 Loop time of 0.966488 on 1 procs for 589 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.963498455 -515.964585787 -515.964585787 Force two-norm initial, final = 0.599022 2.8027e-08 Force max component initial, final = 0.418437 2.28215e-08 Final line search alpha, max atom move = 1 2.28215e-08 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84392 | 0.84392 | 0.84392 | 0.0 | 87.32 Neigh | 0.026079 | 0.026079 | 0.026079 | 0.0 | 2.70 Comm | 0.024018 | 0.024018 | 0.024018 | 0.0 | 2.49 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.07 Other | | 0.07165 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27885 ave 27885 max 27885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27885 Ave neighs/atom = 240.388 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 : 1542448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542448 -516.03618 -516.03618 -67.239509 -396.7277 509.53176 -314.52258 -516.03618 0 1542500 -516.0366 -516.0366 21.944891 20.468982 2.3567096 43.008982 -516.0366 0 1542600 -516.03663 -516.03663 7.4201421 8.5268329 7.1987336 6.53486 -516.03663 0 1542700 -516.03663 -516.03663 1.227198 -0.97674294 1.6306634 3.0276737 -516.03663 0 1542800 -516.03663 -516.03663 -0.019548306 -0.043349221 0.13879726 -0.15409296 -516.03663 0 1542900 -516.03663 -516.03663 -3.3817484e-05 0.00036335886 -0.0006162338 0.00015142249 -516.03663 0 1542919 -516.03663 -516.03663 -1.7846386e-05 -8.6019738e-05 -3.8673358e-05 7.1153939e-05 -516.03663 0 Loop time of 0.819251 on 1 procs for 471 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.036181566 -516.036632104 -516.036632104 Force two-norm initial, final = 0.574829 3.19665e-07 Force max component initial, final = 0.402309 6.79281e-08 Final line search alpha, max atom move = 1 6.79281e-08 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6958 | 0.6958 | 0.6958 | 0.0 | 84.93 Neigh | 0.042203 | 0.042203 | 0.042203 | 0.0 | 5.15 Comm | 0.021155 | 0.021155 | 0.021155 | 0.0 | 2.58 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00053048 | 0.00053048 | 0.00053048 | 0.0 | 0.06 Other | | 0.05945 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27907 ave 27907 max 27907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27907 Ave neighs/atom = 240.578 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 : 1542919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542919 -516.06578 -516.06578 -26.361053 -511.95879 557.61974 -124.74412 -516.06578 0 1543000 -516.06595 -516.06595 1.2779519 -1.9036265 3.3567877 2.3806945 -516.06595 0 1543100 -516.06595 -516.06595 0.70758653 0.79690525 1.6448938 -0.31903948 -516.06595 0 1543200 -516.06595 -516.06595 0.18752762 0.55511315 -0.37730301 0.38477271 -516.06595 0 1543300 -516.06595 -516.06595 -0.035087866 -0.036610531 -0.036372752 -0.032280316 -516.06595 0 1543400 -516.06595 -516.06595 -0.016766092 -0.026733659 -0.0089111 -0.014653518 -516.06595 0 1543500 -516.06595 -516.06595 -5.3498252e-05 -6.5559957e-05 -6.183473e-05 -3.3100071e-05 -516.06595 0 1543600 -516.06595 -516.06595 -8.3168078e-06 -8.0136761e-06 -9.1352551e-06 -7.8014923e-06 -516.06595 0 1543607 -516.06595 -516.06595 1.5558454e-07 3.3197129e-06 1.3053607e-06 -4.1583199e-06 -516.06595 0 Loop time of 1.13061 on 1 procs for 688 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.065776545 -516.065953936 -516.065953936 Force two-norm initial, final = 0.607026 5.23451e-09 Force max component initial, final = 0.440261 3.28324e-09 Final line search alpha, max atom move = 1 3.28324e-09 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0092 | 1.0092 | 1.0092 | 0.0 | 89.26 Neigh | 0.0070596 | 0.0070596 | 0.0070596 | 0.0 | 0.62 Comm | 0.027123 | 0.027123 | 0.027123 | 0.0 | 2.40 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.07 Other | | 0.08631 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27923 ave 27923 max 27923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27923 Ave neighs/atom = 240.716 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 : 1543607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543607 -516.05814 -516.05814 9.4389159 -585.26156 578.39015 35.188162 -516.05814 0 1543700 -516.05828 -516.05828 0.45747079 1.4560954 0.19892375 -0.28260675 -516.05828 0 1543800 -516.05828 -516.05828 0.11770553 0.21755671 0.11509172 0.020468153 -516.05828 0 1543893 -516.05828 -516.05828 -0.013409221 -0.023063709 -0.013919812 -0.0032441429 -516.05828 0 Loop time of 0.506102 on 1 procs for 286 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.058136088 -516.058279106 -516.058279106 Force two-norm initial, final = 0.650436 2.60185e-05 Force max component initial, final = 0.462078 1.82148e-05 Final line search alpha, max atom move = 1 1.82148e-05 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44603 | 0.44603 | 0.44603 | 0.0 | 88.13 Neigh | 0.0080671 | 0.0080671 | 0.0080671 | 0.0 | 1.59 Comm | 0.012292 | 0.012292 | 0.012292 | 0.0 | 2.43 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.07 Other | | 0.03932 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27923 ave 27923 max 27923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27923 Ave neighs/atom = 240.716 Neighbor list builds = 10 Dangerous builds = 6 All done Total wall time: 0:44:58 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.52 3.52 3.52 Created orthogonal box = (0 0 0) to (4.3111 2.48902 117.872) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.74814 4.97803 6.09682 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 1 1 28 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) = 4.41 | 4.41 | 4.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -514.56064 -514.56064 1408.4354 -1668.5078 -1668.5078 7562.3219 -514.56064 0 100 -515.09255 -515.09255 49.493189 309.23601 274.64961 -435.40604 -515.09255 0 200 -515.11662 -515.11662 12.966905 12.417756 60.656984 -34.174023 -515.11662 0 300 -515.11816 -515.11816 -24.620174 -25.237369 12.261246 -60.884399 -515.11816 0 400 -515.1184 -515.1184 -25.495106 -32.668188 -12.22956 -31.587569 -515.1184 0 500 -515.90098 -515.90098 120.81353 275.54872 336.59217 -249.70029 -515.90098 0 600 -515.99785 -515.99785 -103.3324 -222.84083 249.72442 -336.88078 -515.99785 0 700 -516.04239 -516.04239 -39.14761 -0.58169867 -133.38084 16.519708 -516.04239 0 800 -516.06084 -516.06084 342.31118 641.76545 61.365471 323.80263 -516.06084 0 900 -516.0718 -516.0718 -19.228 -6.556583 20.748313 -71.87573 -516.0718 0 1000 -516.07313 -516.07313 -46.984744 -48.123655 -80.445168 -12.38541 -516.07313 0 1100 -516.0749 -516.0749 28.365383 -77.03691 73.621708 88.51135 -516.0749 0 1200 -516.07587 -516.07587 9.2347693 -37.33371 64.420422 0.6175959 -516.07587 0 1300 -516.07655 -516.07655 -26.055775 -34.866654 -11.423688 -31.876985 -516.07655 0 1400 -516.07668 -516.07668 -9.3983447 -20.284361 9.8529314 -17.763604 -516.07668 0 1500 -516.07677 -516.07677 12.128319 19.768744 10.195576 6.4206362 -516.07677 0 1600 -516.07684 -516.07684 -6.765474 10.125182 6.475305 -36.896909 -516.07684 0 1700 -516.07686 -516.07686 23.850817 20.587792 24.63642 26.328239 -516.07686 0 1800 -516.07689 -516.07689 6.7358393 16.540231 0.31316261 3.3541239 -516.07689 0 1900 -516.07689 -516.07689 4.4148659 6.229011 7.8723654 -0.85677881 -516.07689 0 2000 -516.07689 -516.07689 -1.678093 -1.5004666 -2.4661021 -1.0677103 -516.07689 0 2100 -516.07689 -516.07689 -0.27881082 -0.50586139 -0.590756 0.26018492 -516.07689 0 2200 -516.07689 -516.07689 0.68709975 0.63593792 1.3304373 0.094924059 -516.07689 0 2300 -516.07689 -516.07689 0.067841638 0.050872482 0.083720496 0.068931936 -516.07689 0 2400 -516.07689 -516.07689 0.033845859 0.014795167 0.030555902 0.05618651 -516.07689 0 2500 -516.07689 -516.07689 0.00043854071 -0.014099224 0.017241888 -0.0018270421 -516.07689 0 2600 -516.07689 -516.07689 5.9184749e-06 2.1351939e-05 2.9490245e-05 -3.3086759e-05 -516.07689 0 2700 -516.07689 -516.07689 0.0003440452 0.00074324461 -3.3986221e-06 0.00029228961 -516.07689 0 2800 -516.07689 -516.07689 1.7165916e-06 9.4950211e-06 -8.6800169e-06 4.3347708e-06 -516.07689 0 2900 -516.07689 -516.07689 1.7125704e-06 3.8553282e-06 -4.6866083e-07 1.7510439e-06 -516.07689 0 3000 -516.07689 -516.07689 -7.8708778e-08 -2.3489246e-07 -3.9648989e-07 3.9525602e-07 -516.07689 0 3038 -516.07689 -516.07689 -1.8551695e-07 -2.1738657e-07 -1.2789087e-07 -2.1127342e-07 -516.07689 0 Loop time of 5.82469 on 1 procs for 3038 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 = -514.560644765 -516.076892257 -516.076892257 Force two-norm initial, final = 6.91127 2.71512e-10 Force max component initial, final = 5.96995 1.72048e-10 Final line search alpha, max atom move = 1 1.72048e-10 Iterations, force evaluations = 3038 6077 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6783 | 4.6783 | 4.6783 | 0.0 | 80.32 Neigh | 0.61981 | 0.61981 | 0.61981 | 0.0 | 10.64 Comm | 0.15422 | 0.15422 | 0.15422 | 0.0 | 2.65 Output | 0.00079823 | 0.00079823 | 0.00079823 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3715 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4969 ave 4969 max 4969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27910 ave 27910 max 27910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27910 Ave neighs/atom = 240.603 Neighbor list builds = 892 Dangerous builds = 520 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3038 -514.51685 -514.51685 1552.8959 3679.4068 -6289.2438 7268.5248 -514.51685 0 3100 -515.66134 -515.66134 -736.62832 1422.5967 -1160.8085 -2471.6731 -515.66134 0 3200 -515.94151 -515.94151 -331.86161 -1159.6084 466.50906 -302.48544 -515.94151 0 3300 -516.02111 -516.02111 742.22486 1083.761 814.74641 328.16718 -516.02111 0 3400 -516.05473 -516.05473 110.06229 181.80435 -127.01352 275.39605 -516.05473 0 3500 -516.06419 -516.06419 -68.319993 -181.7714 -118.96485 95.77626 -516.06419 0 3600 -516.06579 -516.06579 1.2959862 -52.849228 34.444887 22.2923 -516.06579 0 3700 -516.06646 -516.06646 -9.2132555 -40.698054 3.0931629 9.9651248 -516.06646 0 3800 -516.06679 -516.06679 12.845699 6.5694159 18.203571 13.764112 -516.06679 0 3900 -516.06705 -516.06705 -32.601281 -2.0443623 29.232148 -124.99163 -516.06705 0 4000 -516.06716 -516.06716 -3.2149672 0.24622817 -0.42859246 -9.4625374 -516.06716 0 4100 -516.06719 -516.06719 -0.96791051 -6.2779251 2.8876619 0.48653164 -516.06719 0 4200 -516.06722 -516.06722 -6.859127 -9.0994992 -11.297382 -0.18049952 -516.06722 0 4300 -516.06723 -516.06723 2.9021367 4.6682865 3.6347309 0.40339258 -516.06723 0 4400 -516.06723 -516.06723 1.7058733 0.00059496408 2.7354864 2.3815385 -516.06723 0 4500 -516.06723 -516.06723 2.0219746 5.7937656 3.6931452 -3.420987 -516.06723 0 4600 -516.06723 -516.06723 -0.81499103 0.1330103 -1.4315934 -1.14639 -516.06723 0 4700 -516.06723 -516.06723 -0.57673637 0.20688256 -2.0807183 0.14362661 -516.06723 0 4800 -516.06723 -516.06723 -0.23890788 -0.22998349 -0.14845675 -0.33828339 -516.06723 0 4900 -516.06723 -516.06723 -0.11140202 0.7594716 0.40438546 -1.4980631 -516.06723 0 5000 -516.06723 -516.06723 -0.36800025 -0.33617 -0.28398924 -0.48384152 -516.06723 0 5100 -516.06723 -516.06723 -0.0021344222 0.0071994062 -0.012738658 -0.00086401503 -516.06723 0 5200 -516.06723 -516.06723 0.00095808512 0.0024641476 -0.0023277922 0.0027379 -516.06723 0 5300 -516.06723 -516.06723 -0.00019462292 -0.00032546282 -6.5119958e-05 -0.00019328598 -516.06723 0 5398 -516.06723 -516.06723 1.6301155e-07 -1.9425539e-06 2.2911715e-06 1.40417e-07 -516.06723 0 Loop time of 4.40052 on 1 procs for 2360 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 = -514.516850031 -516.067232767 -516.067232767 Force two-norm initial, final = 8.6163 9.50897e-09 Force max component initial, final = 5.73852 1.81333e-09 Final line search alpha, max atom move = 1 1.81333e-09 Iterations, force evaluations = 2360 4719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5746 | 3.5746 | 3.5746 | 0.0 | 81.23 Neigh | 0.40326 | 0.40326 | 0.40326 | 0.0 | 9.16 Comm | 0.12037 | 0.12037 | 0.12037 | 0.0 | 2.74 Output | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3016 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27934 ave 27934 max 27934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27934 Ave neighs/atom = 240.81 Neighbor list builds = 577 Dangerous builds = 304 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5398 -516.06676 -516.06676 0.59455158 -94.800788 94.431984 2.1524586 -516.06676 0 5400 -516.06677 -516.06677 2.1930096 3.8373195 0.39644698 2.3452624 -516.06677 0 5500 -516.06677 -516.06677 0.12243134 0.25242055 0.13691211 -0.022038649 -516.06677 0 5600 -516.06677 -516.06677 0.00067226193 0.0021401271 2.1385508e-05 -0.00014472681 -516.06677 0 5700 -516.06677 -516.06677 0.00024750982 0.00038192847 -6.3973927e-05 0.00042457491 -516.06677 0 5753 -516.06677 -516.06677 7.4860638e-06 8.5911762e-06 6.9044089e-06 6.9626064e-06 -516.06677 0 Loop time of 0.603344 on 1 procs for 355 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 = -516.06676489 -516.066768591 -516.066768591 Force two-norm initial, final = 0.105679 1.91375e-08 Force max component initial, final = 0.0748475 6.78327e-09 Final line search alpha, max atom move = 1 6.78327e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54125 | 0.54125 | 0.54125 | 0.0 | 89.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014614 | 0.014614 | 0.014614 | 0.0 | 2.42 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.01 Modify | 0.0003984 | 0.0003984 | 0.0003984 | 0.0 | 0.07 Other | | 0.047 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27928 ave 27928 max 27928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27928 Ave neighs/atom = 240.759 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 : 5753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5753 -516.0654 -516.0654 1.5114312 -96.120583 94.595627 6.0592503 -516.0654 0 5800 -516.0654 -516.0654 0.033744855 0.20133873 -0.20426395 0.10415978 -516.0654 0 5805 -516.0654 -516.0654 -0.094444428 -0.083422793 -0.081663234 -0.11824726 -516.0654 0 Loop time of 0.0916591 on 1 procs for 52 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 = -516.065395239 -516.065399095 -516.065399095 Force two-norm initial, final = 0.106616 0.000157293 Force max component initial, final = 0.0758896 9.3359e-05 Final line search alpha, max atom move = 1 9.3359e-05 Iterations, force evaluations = 52 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.08104 | 0.08104 | 0.08104 | 0.0 | 88.41 Neigh | 0.0016999 | 0.0016999 | 0.0016999 | 0.0 | 1.85 Comm | 0.0021904 | 0.0021904 | 0.0021904 | 0.0 | 2.39 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.03 Modify | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.07 Other | | 0.006637 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27928 ave 27928 max 27928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27928 Ave neighs/atom = 240.759 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 : 5805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5805 -516.06316 -516.06316 2.3284361 -97.289194 94.560022 9.7144798 -516.06316 0 5900 -516.06316 -516.06316 0.3853398 0.21642647 0.36250927 0.57708366 -516.06316 0 5958 -516.06316 -516.06316 0.0037854646 0.0050310307 0.0032420237 0.0030833394 -516.06316 0 Loop time of 0.267181 on 1 procs for 153 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 = -516.063155693 -516.063159812 -516.063159812 Force two-norm initial, final = 0.107446 6.08028e-06 Force max component initial, final = 0.0768123 3.97233e-06 Final line search alpha, max atom move = 1 3.97233e-06 Iterations, force evaluations = 153 306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2395 | 0.2395 | 0.2395 | 0.0 | 89.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0062292 | 0.0062292 | 0.0062292 | 0.0 | 2.33 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.06 Other | | 0.02126 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27928 ave 27928 max 27928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27928 Ave neighs/atom = 240.759 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 : 5958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5958 -516.06008 -516.06008 3.3341253 -98.044935 94.571663 13.475649 -516.06008 0 6000 -516.06009 -516.06009 0.08778266 -0.53849227 -0.21917674 1.021017 -516.06009 0 6100 -516.06009 -516.06009 -0.12100325 -0.083930055 -0.10852574 -0.17055397 -516.06009 0 6200 -516.06009 -516.06009 -0.00047031154 -0.00080591986 0.0025069446 -0.0031119594 -516.06009 0 6296 -516.06009 -516.06009 -0.00013051797 0.0002351863 -8.3051475e-05 -0.00054368873 -516.06009 0 Loop time of 0.547568 on 1 procs for 338 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 = -516.060083042 -516.060087461 -516.060087461 Force two-norm initial, final = 0.108164 4.92612e-07 Force max component initial, final = 0.0774091 4.29255e-07 Final line search alpha, max atom move = 1 4.29255e-07 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49226 | 0.49226 | 0.49226 | 0.0 | 89.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013529 | 0.013529 | 0.013529 | 0.0 | 2.47 Output | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.01 Modify | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.07 Other | | 0.04136 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27928 ave 27928 max 27928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27928 Ave neighs/atom = 240.759 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 : 6296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6296 -516.05622 -516.05622 4.2344544 -98.652238 94.378531 16.97707 -516.05622 0 6300 -516.05622 -516.05622 6.8598427 -11.032475 28.194056 3.4179478 -516.05622 0 6400 -516.05622 -516.05622 0.070550453 0.29002168 0.034152083 -0.11252241 -516.05622 0 6500 -516.05622 -516.05622 0.0011056477 0.01965518 -0.0052824005 -0.011055836 -516.05622 0 6600 -516.05622 -516.05622 5.366115e-05 -0.00021490372 0.00028255726 9.3329912e-05 -516.05622 0 6664 -516.05622 -516.05622 -1.549014e-08 -5.1332362e-05 -3.498126e-05 8.6267152e-05 -516.05622 0 Loop time of 0.604421 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 = -516.056215053 -516.05621985 -516.05621985 Force two-norm initial, final = 0.10875 9.07428e-08 Force max component initial, final = 0.0778887 6.81101e-08 Final line search alpha, max atom move = 1 6.81101e-08 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54268 | 0.54268 | 0.54268 | 0.0 | 89.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014601 | 0.014601 | 0.014601 | 0.0 | 2.42 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.06 Other | | 0.04669 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27927 ave 27927 max 27927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27927 Ave neighs/atom = 240.75 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6664 -516.05159 -516.05159 5.1376984 -99.01024 94.07305 20.350285 -516.05159 0 6700 -516.0516 -516.0516 0.48249632 -0.45860866 0.36626165 1.5398359 -516.0516 0 6800 -516.0516 -516.0516 0.031458137 0.03700627 0.033622644 0.023745498 -516.0516 0 6900 -516.0516 -516.0516 0.0031664283 0.0023623255 0.003094706 0.0040422533 -516.0516 0 7000 -516.0516 -516.0516 0.0074990401 0.0098334964 0.0026972682 0.0099663556 -516.0516 0 7100 -516.0516 -516.0516 -6.2187999e-06 -6.8086554e-06 -6.3833237e-06 -5.4644207e-06 -516.0516 0 7167 -516.0516 -516.0516 5.384397e-09 -1.2864215e-07 -1.1691882e-07 2.6171416e-07 -516.0516 0 Loop time of 0.857725 on 1 procs for 503 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 = -516.051590522 -516.051595748 -516.051595748 Force two-norm initial, final = 0.109196 2.49753e-10 Force max component initial, final = 0.0781715 2.0663e-10 Final line search alpha, max atom move = 1 2.0663e-10 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76673 | 0.76673 | 0.76673 | 0.0 | 89.39 Neigh | 0.0013602 | 0.0013602 | 0.0013602 | 0.0 | 0.16 Comm | 0.020591 | 0.020591 | 0.020591 | 0.0 | 2.40 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.06 Other | | 0.06836 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27911 ave 27911 max 27911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27911 Ave neighs/atom = 240.612 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 : 7167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7167 -516.04625 -516.04625 6.0409522 -99.1207 93.651426 23.59213 -516.04625 0 7200 -516.04625 -516.04625 0.021579005 -0.38311249 0.53104377 -0.083194271 -516.04625 0 7300 -516.04625 -516.04625 -0.0010525796 -0.00099261984 0.0034354248 -0.0056005436 -516.04625 0 7331 -516.04625 -516.04625 0.018085417 0.049662243 0.013503817 -0.0089098096 -516.04625 0 Loop time of 0.287195 on 1 procs for 164 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.046249072 -516.046254769 -516.046254769 Force two-norm initial, final = 0.109493 4.14516e-05 Force max component initial, final = 0.0782589 3.9212e-05 Final line search alpha, max atom move = 1 3.9212e-05 Iterations, force evaluations = 164 328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25615 | 0.25615 | 0.25615 | 0.0 | 89.19 Neigh | 0.0010912 | 0.0010912 | 0.0010912 | 0.0 | 0.38 Comm | 0.0068352 | 0.0068352 | 0.0068352 | 0.0 | 2.38 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.07 Other | | 0.02287 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5640 ave 5640 max 5640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27911 ave 27911 max 27911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27911 Ave neighs/atom = 240.612 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 : 7331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7331 -516.04023 -516.04023 6.9643852 -98.933389 93.131019 26.695526 -516.04023 0 7400 -516.04024 -516.04024 0.23162642 -0.85513907 0.9840699 0.56594842 -516.04024 0 7500 -516.04024 -516.04024 -0.1889008 -0.23441229 -0.23247851 -0.099811595 -516.04024 0 7600 -516.04024 -516.04024 -0.00021749547 0.00052811232 -0.00063480985 -0.00054578888 -516.04024 0 7700 -516.04024 -516.04024 3.8947169e-05 -0.00031715478 0.00041075974 2.3236545e-05 -516.04024 0 7800 -516.04024 -516.04024 4.342231e-08 3.452695e-08 2.2862617e-08 7.2877363e-08 -516.04024 0 7831 -516.04024 -516.04024 7.2071059e-09 2.9341733e-09 7.7203764e-09 1.0966768e-08 -516.04024 0 Loop time of 0.783478 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 = -516.040231051 -516.040237247 -516.040237247 Force two-norm initial, final = 0.109614 1.45475e-11 Force max component initial, final = 0.0781113 8.6586e-12 Final line search alpha, max atom move = 1 8.6586e-12 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7044 | 0.7044 | 0.7044 | 0.0 | 89.91 Neigh | 0.0016868 | 0.0016868 | 0.0016868 | 0.0 | 0.22 Comm | 0.018733 | 0.018733 | 0.018733 | 0.0 | 2.39 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.02 Modify | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.07 Other | | 0.05799 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27911 ave 27911 max 27911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27911 Ave neighs/atom = 240.612 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 : 7831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7831 -516.03358 -516.03358 7.8528508 -98.598569 92.468922 29.6882 -516.03358 0 7900 -516.03358 -516.03358 -0.34507424 -0.37521252 -0.32003086 -0.33997934 -516.03358 0 8000 -516.03358 -516.03358 -0.025481787 -0.0083123163 -0.036536837 -0.031596208 -516.03358 0 8100 -516.03358 -516.03358 -0.0024681678 -0.002540043 -0.0021508221 -0.0027136382 -516.03358 0 8200 -516.03358 -516.03358 -1.6912607e-05 -1.6075612e-05 -1.6628861e-05 -1.803335e-05 -516.03358 0 8270 -516.03358 -516.03358 -5.0789696e-07 -2.179981e-07 -7.0814094e-07 -5.9755185e-07 -516.03358 0 Loop time of 0.725148 on 1 procs for 439 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -516.033577407 -516.033584129 -516.033584129 Force two-norm initial, final = 0.109618 7.5645e-10 Force max component initial, final = 0.0778473 5.59082e-10 Final line search alpha, max atom move = 1 5.59082e-10 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6503 | 0.6503 | 0.6503 | 0.0 | 89.68 Neigh | 0.001781 | 0.001781 | 0.001781 | 0.0 | 0.25 Comm | 0.017393 | 0.017393 | 0.017393 | 0.0 | 2.40 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.06 Other | | 0.05513 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27911 ave 27911 max 27911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27911 Ave neighs/atom = 240.612 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 : 8270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8270 -516.02633 -516.02633 8.7644948 -97.964829 91.710729 32.547585 -516.02633 0 8300 -516.02634 -516.02634 0.6890489 0.62208713 0.85222442 0.59283515 -516.02634 0 8351 -516.02634 -516.02634 0.073859678 0.20313917 -0.10476049 0.12320034 -516.02634 0 Loop time of 0.146753 on 1 procs for 81 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 = -516.026329598 -516.02633685 -516.02633685 Force two-norm initial, final = 0.109438 0.000243406 Force max component initial, final = 0.0773472 0.000160395 Final line search alpha, max atom move = 1 0.000160395 Iterations, force evaluations = 81 162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13005 | 0.13005 | 0.13005 | 0.0 | 88.62 Neigh | 0.0011241 | 0.0011241 | 0.0011241 | 0.0 | 0.77 Comm | 0.0036237 | 0.0036237 | 0.0036237 | 0.0 | 2.47 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.02 Modify | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.07 Other | | 0.01183 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27911 ave 27911 max 27911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27911 Ave neighs/atom = 240.612 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 : 8351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8351 -516.01853 -516.01853 9.7551691 -96.878463 90.734707 35.409263 -516.01853 0 8400 -516.01854 -516.01854 -0.16729905 0.0094434625 -0.12206077 -0.38927983 -516.01854 0 8449 -516.01854 -516.01854 0.015218228 -0.021694658 0.027223237 0.040126107 -516.01854 0 Loop time of 0.170874 on 1 procs for 98 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 = -516.018529557 -516.018537256 -516.018537256 Force two-norm initial, final = 0.108944 6.59192e-05 Force max component initial, final = 0.0764899 3.16812e-05 Final line search alpha, max atom move = 1 3.16812e-05 Iterations, force evaluations = 98 196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15196 | 0.15196 | 0.15196 | 0.0 | 88.93 Neigh | 0.0011172 | 0.0011172 | 0.0011172 | 0.0 | 0.65 Comm | 0.0042212 | 0.0042212 | 0.0042212 | 0.0 | 2.47 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.02 Modify | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.08 Other | | 0.01341 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27911 ave 27911 max 27911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27911 Ave neighs/atom = 240.612 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 : 8449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8449 -516.01022 -516.01022 10.621507 -95.979887 89.895176 37.949232 -516.01022 0 8500 -516.01023 -516.01023 0.80514658 -0.18506547 1.7197453 0.88075992 -516.01023 0 8600 -516.01023 -516.01023 0.93684342 1.1958353 0.48672397 1.127971 -516.01023 0 8700 -516.01023 -516.01023 0.19185267 0.081200489 0.27935944 0.21499809 -516.01023 0 8800 -516.01023 -516.01023 0.060625263 -0.01553158 0.10011671 0.097290661 -516.01023 0 8900 -516.01023 -516.01023 -0.0016031026 -0.0063436954 0.00079704458 0.00073734307 -516.01023 0 8948 -516.01023 -516.01023 -8.7293611e-06 -2.8483046e-05 -2.1062725e-05 2.3357687e-05 -516.01023 0 Loop time of 0.833176 on 1 procs for 499 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 = -516.010219074 -516.010227434 -516.010227434 Force two-norm initial, final = 0.108619 9.95857e-08 Force max component initial, final = 0.0757808 2.249e-08 Final line search alpha, max atom move = 1 2.249e-08 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74609 | 0.74609 | 0.74609 | 0.0 | 89.55 Neigh | 0.0014629 | 0.0014629 | 0.0014629 | 0.0 | 0.18 Comm | 0.020225 | 0.020225 | 0.020225 | 0.0 | 2.43 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.07 Other | | 0.06471 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5640 ave 5640 max 5640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27911 ave 27911 max 27911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27911 Ave neighs/atom = 240.612 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 : 8948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8948 -516.00144 -516.00144 11.538498 -94.589055 88.787156 40.417395 -516.00144 0 9000 -516.00145 -516.00145 0.38956028 2.6455957 -2.1750263 0.69811148 -516.00145 0 9100 -516.00145 -516.00145 0.061999548 -0.015670915 0.27077745 -0.069107895 -516.00145 0 9200 -516.00145 -516.00145 0.014852653 0.019796159 -0.02318616 0.047947961 -516.00145 0 9300 -516.00145 -516.00145 0.00068980614 0.00062805087 0.0019040675 -0.00046269999 -516.00145 0 9400 -516.00145 -516.00145 -3.3210273e-10 -1.6426068e-08 5.294819e-09 1.0134941e-08 -516.00145 0 9455 -516.00145 -516.00145 8.1689818e-09 -1.612636e-08 1.1857897e-08 2.8775408e-08 -516.00145 0 Loop time of 0.899672 on 1 procs for 507 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 = -516.001440765 -516.001449652 -516.001449652 Force two-norm initial, final = 0.107908 2.87227e-11 Force max component initial, final = 0.0746832 2.27196e-11 Final line search alpha, max atom move = 1 2.27196e-11 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80125 | 0.80125 | 0.80125 | 0.0 | 89.06 Neigh | 0.0036161 | 0.0036161 | 0.0036161 | 0.0 | 0.40 Comm | 0.021784 | 0.021784 | 0.021784 | 0.0 | 2.42 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.06 Other | | 0.07231 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27895 ave 27895 max 27895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27895 Ave neighs/atom = 240.474 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 : 9455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9455 -515.99224 -515.99224 12.482754 -92.977237 87.605063 42.820437 -515.99224 0 9500 -515.99225 -515.99225 -0.21671753 -2.0883608 -0.86610353 2.3043117 -515.99225 0 9600 -515.99225 -515.99225 0.0011745115 -0.014165862 0.028164283 -0.010474886 -515.99225 0 9700 -515.99225 -515.99225 -0.014872802 -0.012705635 -0.017764944 -0.014147827 -515.99225 0 9800 -515.99225 -515.99225 1.2734328e-05 0.00013073476 -0.00010644528 1.39135e-05 -515.99225 0 9900 -515.99225 -515.99225 -5.6903081e-09 -2.241775e-07 1.636695e-07 4.3437072e-08 -515.99225 0 9950 -515.99225 -515.99225 -3.3006751e-12 -7.0146244e-09 2.7837666e-09 4.2209557e-09 -515.99225 0 Loop time of 0.816062 on 1 procs for 495 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 = -515.992236832 -515.992246246 -515.992246246 Force two-norm initial, final = 0.107073 1.18688e-11 Force max component initial, final = 0.073411 5.53876e-12 Final line search alpha, max atom move = 1 5.53876e-12 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73036 | 0.73036 | 0.73036 | 0.0 | 89.50 Neigh | 0.0018089 | 0.0018089 | 0.0018089 | 0.0 | 0.22 Comm | 0.019804 | 0.019804 | 0.019804 | 0.0 | 2.43 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.07 Other | | 0.06343 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5657 ave 5657 max 5657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27895 ave 27895 max 27895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27895 Ave neighs/atom = 240.474 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 : 9950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9950 -515.98265 -515.98265 13.434851 -91.128906 86.320189 45.11327 -515.98265 0 10000 -515.98266 -515.98266 -0.8234158 -2.4456469 0.28225941 -0.30685993 -515.98266 0 10100 -515.98266 -515.98266 -0.08820126 0.033334259 -0.066922227 -0.23101581 -515.98266 0 10200 -515.98266 -515.98266 -0.13228055 -0.29878969 -0.30247619 0.20442423 -515.98266 0 10300 -515.98266 -515.98266 -0.025163965 -0.011569489 0.0073848062 -0.071307211 -515.98266 0 10400 -515.98266 -515.98266 -3.0022982e-05 -3.0324353e-05 -1.5998784e-05 -4.3745808e-05 -515.98266 0 10500 -515.98266 -515.98266 2.3168829e-08 2.4209543e-08 1.7745487e-08 2.7551456e-08 -515.98266 0 10554 -515.98266 -515.98266 -2.0423264e-08 -6.3757656e-09 -7.2569656e-09 -4.7637062e-08 -515.98266 0 Loop time of 0.99532 on 1 procs for 604 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 = -515.982649595 -515.982659516 -515.982659516 Force two-norm initial, final = 0.106079 3.92091e-11 Force max component initial, final = 0.0719522 3.76123e-11 Final line search alpha, max atom move = 1 3.76123e-11 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89107 | 0.89107 | 0.89107 | 0.0 | 89.53 Neigh | 0.0016682 | 0.0016682 | 0.0016682 | 0.0 | 0.17 Comm | 0.024385 | 0.024385 | 0.024385 | 0.0 | 2.45 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 0.07 Other | | 0.07741 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5657 ave 5657 max 5657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27895 ave 27895 max 27895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27895 Ave neighs/atom = 240.474 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 : 10554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10554 -515.97272 -515.97272 14.403238 -89.044342 84.938822 47.315233 -515.97272 0 10600 -515.97273 -515.97273 -0.41046041 -1.0436513 0.08702695 -0.27475686 -515.97273 0 10700 -515.97273 -515.97273 -0.087185464 -0.1330857 -0.095940812 -0.03252988 -515.97273 0 10800 -515.97273 -515.97273 -0.0015788211 -0.0062569414 -0.012729827 0.014250306 -515.97273 0 10821 -515.97273 -515.97273 0.0012996589 -0.006131787 0.0049799242 0.0050508397 -515.97273 0 Loop time of 0.440737 on 1 procs for 267 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 = -515.972721223 -515.972731634 -515.972731634 Force two-norm initial, final = 0.104934 1.24144e-05 Force max component initial, final = 0.0703068 4.84174e-06 Final line search alpha, max atom move = 1 4.84174e-06 Iterations, force evaluations = 267 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39414 | 0.39414 | 0.39414 | 0.0 | 89.43 Neigh | 0.001718 | 0.001718 | 0.001718 | 0.0 | 0.39 Comm | 0.010693 | 0.010693 | 0.010693 | 0.0 | 2.43 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.07 Other | | 0.0338 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5657 ave 5657 max 5657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27895 ave 27895 max 27895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27895 Ave neighs/atom = 240.474 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 : 10821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10821 -515.96249 -515.96249 15.385753 -86.735189 83.465204 49.427243 -515.96249 0 10900 -515.9625 -515.9625 0.15806756 -0.3123356 0.41618586 0.37035243 -515.9625 0 11000 -515.9625 -515.9625 -0.1884226 0.31804466 -0.25015099 -0.63316147 -515.9625 0 11100 -515.9625 -515.9625 -0.046682542 -0.20958502 0.28215075 -0.21261336 -515.9625 0 11200 -515.9625 -515.9625 -0.021230254 -0.014143016 -0.013570137 -0.035977608 -515.9625 0 11300 -515.9625 -515.9625 -9.6982822e-05 -0.00010997786 -8.6707059e-05 -9.4263543e-05 -515.9625 0 11348 -515.9625 -515.9625 -3.7904415e-07 1.0397906e-05 6.9974952e-06 -1.8532534e-05 -515.9625 0 Loop time of 0.878623 on 1 procs for 527 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 = -515.962493671 -515.962504545 -515.962504545 Force two-norm initial, final = 0.10365 1.7736e-08 Force max component initial, final = 0.0684842 1.46328e-08 Final line search alpha, max atom move = 1 1.46328e-08 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78703 | 0.78703 | 0.78703 | 0.0 | 89.58 Neigh | 0.0012951 | 0.0012951 | 0.0012951 | 0.0 | 0.15 Comm | 0.021315 | 0.021315 | 0.021315 | 0.0 | 2.43 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.07 Other | | 0.06827 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5657 ave 5657 max 5657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27911 ave 27911 max 27911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27911 Ave neighs/atom = 240.612 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 : 11348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11348 -515.95201 -515.95201 16.382642 -84.185986 81.889995 51.443918 -515.95201 0 11400 -515.95202 -515.95202 0.6331311 1.0185332 0.43318052 0.44767953 -515.95202 0 11500 -515.95202 -515.95202 0.0010218374 0.010621407 0.026582445 -0.03413834 -515.95202 0 11600 -515.95202 -515.95202 0.00014824741 0.0011177493 -0.00010713377 -0.00056587333 -515.95202 0 11632 -515.95202 -515.95202 3.5197282e-06 6.3816319e-05 -6.1699352e-05 8.4422175e-06 -515.95202 0 Loop time of 0.476916 on 1 procs for 284 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.952008572 -515.952019888 -515.952019888 Force two-norm initial, final = 0.102214 7.43708e-08 Force max component initial, final = 0.066472 5.0391e-08 Final line search alpha, max atom move = 1 5.0391e-08 Iterations, force evaluations = 284 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42776 | 0.42776 | 0.42776 | 0.0 | 89.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011456 | 0.011456 | 0.011456 | 0.0 | 2.40 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.06 Other | | 0.03731 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5649 ave 5649 max 5649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27911 ave 27911 max 27911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27911 Ave neighs/atom = 240.612 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 : 11632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11632 -515.94131 -515.94131 17.394014 -81.425919 80.229734 53.378228 -515.94131 0 11700 -515.94132 -515.94132 -2.4675332 -4.7082543 0.3709107 -3.065256 -515.94132 0 11800 -515.94132 -515.94132 0.40988366 1.1281934 0.081745389 0.019712198 -515.94132 0 11900 -515.94132 -515.94132 -0.093275991 -0.15019678 -0.06678776 -0.062843429 -515.94132 0 12000 -515.94132 -515.94132 -0.068669156 -0.065838307 -0.053249442 -0.086919719 -515.94132 0 12100 -515.94132 -515.94132 -2.9743579e-05 0.00015675366 -0.00086323313 0.00061724873 -515.94132 0 12200 -515.94132 -515.94132 -2.8649532e-08 -2.0759431e-08 -3.4628366e-08 -3.0560801e-08 -515.94132 0 12219 -515.94132 -515.94132 5.3540537e-08 7.3212571e-08 1.6132577e-07 -7.3916729e-08 -515.94132 0 Loop time of 0.991724 on 1 procs for 587 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 = -515.941307171 -515.941318896 -515.941318896 Force two-norm initial, final = 0.100658 1.5194e-10 Force max component initial, final = 0.0642933 1.27379e-10 Final line search alpha, max atom move = 1 1.27379e-10 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88654 | 0.88654 | 0.88654 | 0.0 | 89.39 Neigh | 0.0017741 | 0.0017741 | 0.0017741 | 0.0 | 0.18 Comm | 0.024208 | 0.024208 | 0.024208 | 0.0 | 2.44 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.01 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.07 Other | | 0.07838 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5658 ave 5658 max 5658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27911 ave 27911 max 27911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27911 Ave neighs/atom = 240.612 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 : 12219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12219 -515.93043 -515.93043 18.394925 -78.48218 78.481541 55.185413 -515.93043 0 12300 -515.93044 -515.93044 -0.4306501 -0.58761265 -0.46425477 -0.24008287 -515.93044 0 12400 -515.93044 -515.93044 -0.080654781 -0.454419 0.085636242 0.12681841 -515.93044 0 12500 -515.93044 -515.93044 -0.05396664 -0.052996781 -0.11095494 0.0020517976 -515.93044 0 12600 -515.93044 -515.93044 0.014845209 0.0091507841 0.020325918 0.015058926 -515.93044 0 12629 -515.93044 -515.93044 -0.011629474 -0.012220369 -0.014087062 -0.0085809901 -515.93044 0 Loop time of 0.691814 on 1 procs for 410 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 = -515.930430146 -515.930442241 -515.930442241 Force two-norm initial, final = 0.0989821 1.85824e-05 Force max component initial, final = 0.0619696 1.11229e-05 Final line search alpha, max atom move = 1 1.11229e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6176 | 0.6176 | 0.6176 | 0.0 | 89.27 Neigh | 0.0017428 | 0.0017428 | 0.0017428 | 0.0 | 0.25 Comm | 0.017967 | 0.017967 | 0.017967 | 0.0 | 2.60 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.07 Other | | 0.05392 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5658 ave 5658 max 5658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 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 : 12629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12629 -515.91942 -515.91942 19.370633 -75.378034 76.635689 56.854242 -515.91942 0 12700 -515.91943 -515.91943 -0.18886434 -0.57258948 -0.24697515 0.2529716 -515.91943 0 12793 -515.91943 -515.91943 -0.011431008 0.015317204 -0.020733704 -0.028876525 -515.91943 0 Loop time of 0.260346 on 1 procs for 164 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 = -515.919417453 -515.919429879 -515.919429879 Force two-norm initial, final = 0.0971909 3.83877e-05 Force max component initial, final = 0.0605122 2.2801e-05 Final line search alpha, max atom move = 1 2.2801e-05 Iterations, force evaluations = 164 328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23202 | 0.23202 | 0.23202 | 0.0 | 89.12 Neigh | 0.0010509 | 0.0010509 | 0.0010509 | 0.0 | 0.40 Comm | 0.0069377 | 0.0069377 | 0.0069377 | 0.0 | 2.66 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.01 Modify | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.06 Other | | 0.02014 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5658 ave 5658 max 5658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27943 ave 27943 max 27943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27943 Ave neighs/atom = 240.888 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 : 12793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12793 -515.90831 -515.90831 20.342658 -72.072427 74.715755 58.384645 -515.90831 0 12800 -515.90832 -515.90832 -2.1540715 -1.7285513 -4.0363621 -0.69730106 -515.90832 0 12900 -515.90832 -515.90832 1.0504745 0.73331786 1.028531 1.3895747 -515.90832 0 13000 -515.90832 -515.90832 -0.31297447 -1.17408 0.82569365 -0.59053706 -515.90832 0 13100 -515.90832 -515.90832 -0.055927287 0.12190808 -0.23233756 -0.057352386 -515.90832 0 13200 -515.90832 -515.90832 0.011401746 0.01398189 0.014375965 0.0058473831 -515.90832 0 13300 -515.90832 -515.90832 8.6141893e-05 0.00018452522 4.670023e-06 6.9230434e-05 -515.90832 0 13400 -515.90832 -515.90832 -2.6705815e-07 -8.0421049e-07 6.3873798e-07 -6.3570192e-07 -515.90832 0 13430 -515.90832 -515.90832 -6.4786893e-07 -6.0424564e-07 -7.2997108e-07 -6.0939008e-07 -515.90832 0 Loop time of 1.04189 on 1 procs for 637 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 = -515.908308242 -515.908320962 -515.908320962 Force two-norm initial, final = 0.0952772 8.92592e-10 Force max component initial, final = 0.0589969 5.76389e-10 Final line search alpha, max atom move = 1 5.76389e-10 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93382 | 0.93382 | 0.93382 | 0.0 | 89.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025742 | 0.025742 | 0.025742 | 0.0 | 2.47 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.06 Other | | 0.0815 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5658 ave 5658 max 5658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27943 ave 27943 max 27943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27943 Ave neighs/atom = 240.888 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 : 13430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13430 -515.89714 -515.89714 21.311986 -68.654947 72.746288 59.844617 -515.89714 0 13500 -515.89715 -515.89715 -0.11754568 -0.23350429 -0.13553571 0.016402965 -515.89715 0 13600 -515.89715 -515.89715 -0.075773534 -0.082213008 -0.12640533 -0.018702266 -515.89715 0 13700 -515.89715 -515.89715 -9.0218614e-06 -1.9703732e-05 -8.4211143e-06 1.0592625e-06 -515.89715 0 13778 -515.89715 -515.89715 -3.976946e-07 -4.8664697e-06 4.169948e-06 -4.9656209e-07 -515.89715 0 Loop time of 0.588757 on 1 procs for 348 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.89714082 -515.897153759 -515.897153759 Force two-norm initial, final = 0.0933283 6.79274e-09 Force max component initial, final = 0.0574425 3.84288e-09 Final line search alpha, max atom move = 1 3.84288e-09 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52571 | 0.52571 | 0.52571 | 0.0 | 89.29 Neigh | 0.0025301 | 0.0025301 | 0.0025301 | 0.0 | 0.43 Comm | 0.014352 | 0.014352 | 0.014352 | 0.0 | 2.44 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00039244 | 0.00039244 | 0.00039244 | 0.0 | 0.07 Other | | 0.04567 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5650 ave 5650 max 5650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27943 ave 27943 max 27943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27943 Ave neighs/atom = 240.888 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 : 13778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13778 -515.88595 -515.88595 22.253895 -65.07826 70.681508 61.158436 -515.88595 0 13800 -515.88596 -515.88596 3.6055456 2.9110839 10.120338 -2.214785 -515.88596 0 13900 -515.88597 -515.88597 0.00060816399 -0.36032118 0.45538889 -0.093243208 -515.88597 0 14000 -515.88597 -515.88597 -0.0001348506 -0.0061925749 0.005757982 3.0041048e-05 -515.88597 0 14100 -515.88597 -515.88597 -0.00060907159 0.0029286261 -0.0019598897 -0.0027959512 -515.88597 0 14200 -515.88597 -515.88597 7.8561195e-08 -1.2586111e-05 1.3932172e-05 -1.1103777e-06 -515.88597 0 14265 -515.88597 -515.88597 2.4843566e-09 4.6612168e-09 1.208607e-09 1.5832461e-09 -515.88597 0 Loop time of 0.804392 on 1 procs for 487 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 = -515.885952447 -515.885965574 -515.885965574 Force two-norm initial, final = 0.0912724 1.69234e-11 Force max component initial, final = 0.0558128 3.97478e-12 Final line search alpha, max atom move = 1 3.97478e-12 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71787 | 0.71787 | 0.71787 | 0.0 | 89.24 Neigh | 0.003299 | 0.003299 | 0.003299 | 0.0 | 0.41 Comm | 0.019991 | 0.019991 | 0.019991 | 0.0 | 2.49 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.07 Other | | 0.06254 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5659 ave 5659 max 5659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27967 ave 27967 max 27967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27967 Ave neighs/atom = 241.095 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 : 14265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14265 -515.87478 -515.87478 23.179561 -61.365212 68.545187 62.358708 -515.87478 0 14300 -515.87479 -515.87479 0.45788225 0.04180496 0.16810711 1.1637347 -515.87479 0 14400 -515.87479 -515.87479 0.68275824 0.62568199 0.90149213 0.52110061 -515.87479 0 14500 -515.87479 -515.87479 -0.019442128 0.25557268 0.019314226 -0.33321329 -515.87479 0 14600 -515.87479 -515.87479 -0.13866489 -0.10459187 -0.1931969 -0.1182059 -515.87479 0 14700 -515.87479 -515.87479 -0.0019200238 -0.0092464837 -0.0064563001 0.0099427125 -515.87479 0 14800 -515.87479 -515.87479 4.8044633e-06 -8.92464e-05 8.8582666e-05 1.5077123e-05 -515.87479 0 14900 -515.87479 -515.87479 -1.4895093e-07 -3.0615435e-07 8.1594214e-08 -2.2229264e-07 -515.87479 0 14970 -515.87479 -515.87479 3.42372e-08 1.4584314e-09 5.6947772e-08 4.4305398e-08 -515.87479 0 Loop time of 1.18164 on 1 procs for 705 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 = -515.874779416 -515.874792684 -515.874792684 Force two-norm initial, final = 0.0891502 5.71761e-11 Force max component initial, final = 0.0541266 4.49683e-11 Final line search alpha, max atom move = 1 4.49683e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0562 | 1.0562 | 1.0562 | 0.0 | 89.38 Neigh | 0.0038431 | 0.0038431 | 0.0038431 | 0.0 | 0.33 Comm | 0.028698 | 0.028698 | 0.028698 | 0.0 | 2.43 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.01 Modify | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.07 Other | | 0.09199 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5659 ave 5659 max 5659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 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 : 14970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14970 -515.86366 -515.86366 24.074247 -57.545221 66.342835 63.425127 -515.86366 0 15000 -515.86367 -515.86367 1.1787507 -0.8564806 -1.6232457 6.0159784 -515.86367 0 15100 -515.86367 -515.86367 0.034797592 -0.84765422 0.36534557 0.58670143 -515.86367 0 15200 -515.86367 -515.86367 -0.17051145 -0.1526871 -0.302031 -0.056816251 -515.86367 0 15300 -515.86367 -515.86367 -0.1904619 -0.14345639 -0.15713065 -0.27079866 -515.86367 0 15399 -515.86367 -515.86367 0.0027667159 0.00047536655 0.0060748558 0.0017499255 -515.86367 0 Loop time of 0.687546 on 1 procs for 429 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 = -515.863656873 -515.86367023 -515.86367023 Force two-norm initial, final = 0.0869733 5.02744e-06 Force max component initial, final = 0.0523883 4.79703e-06 Final line search alpha, max atom move = 1 4.79703e-06 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61437 | 0.61437 | 0.61437 | 0.0 | 89.36 Neigh | 0.0042357 | 0.0042357 | 0.0042357 | 0.0 | 0.62 Comm | 0.01707 | 0.01707 | 0.01707 | 0.0 | 2.48 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00042462 | 0.00042462 | 0.00042462 | 0.0 | 0.06 Other | | 0.05134 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5659 ave 5659 max 5659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 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 : 15399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15399 -515.85262 -515.85262 24.919937 -53.64713 64.081309 64.325634 -515.85262 0 15400 -515.85262 -515.85262 -28.779925 -40.065601 -16.956654 -29.317521 -515.85262 0 15500 -515.85263 -515.85263 -0.041340178 -0.07100721 0.098953312 -0.15196664 -515.85263 0 15600 -515.85263 -515.85263 -0.17794378 -0.41184901 -0.1537303 0.031747968 -515.85263 0 15700 -515.85263 -515.85263 -0.00083983683 -0.00018665538 -0.0040112131 0.001678358 -515.85263 0 15800 -515.85263 -515.85263 1.7539115e-05 1.8756227e-05 6.0020295e-06 2.785909e-05 -515.85263 0 15900 -515.85263 -515.85263 -3.1459025e-09 6.7554009e-09 -3.1563298e-08 1.537019e-08 -515.85263 0 15963 -515.85263 -515.85263 1.0596087e-09 -4.5884851e-10 4.1787072e-10 3.2198039e-09 -515.85263 0 Loop time of 0.933248 on 1 procs for 564 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 = -515.852618675 -515.852632063 -515.852632063 Force two-norm initial, final = 0.0847456 4.21373e-12 Force max component initial, final = 0.0507962 2.54258e-12 Final line search alpha, max atom move = 1 2.54258e-12 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83323 | 0.83323 | 0.83323 | 0.0 | 89.28 Neigh | 0.0056837 | 0.0056837 | 0.0056837 | 0.0 | 0.61 Comm | 0.022607 | 0.022607 | 0.022607 | 0.0 | 2.42 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.01 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.07 Other | | 0.07098 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5659 ave 5659 max 5659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 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 : 15963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15963 -515.8417 -515.8417 25.706431 -49.685709 61.746657 65.058345 -515.8417 0 16000 -515.84171 -515.84171 -2.919983 1.0029958 -3.9190492 -5.8438956 -515.84171 0 16100 -515.84171 -515.84171 0.086523332 0.54432834 -0.28493087 0.00017252392 -515.84171 0 16200 -515.84171 -515.84171 8.6610632e-05 -0.0014224044 0.0029879399 -0.0013057036 -515.84171 0 16300 -515.84171 -515.84171 2.0766304e-06 -4.2899465e-05 -0.00011333574 0.0001624651 -515.84171 0 16381 -515.84171 -515.84171 -2.6525844e-08 -2.2018722e-07 2.0723149e-07 -6.6621797e-08 -515.84171 0 Loop time of 0.679359 on 1 procs for 418 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 = -515.841697281 -515.841710639 -515.841710639 Force two-norm initial, final = 0.0824679 2.97372e-10 Force max component initial, final = 0.0513756 1.73886e-10 Final line search alpha, max atom move = 1 1.73886e-10 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60759 | 0.60759 | 0.60759 | 0.0 | 89.44 Neigh | 0.0030336 | 0.0030336 | 0.0030336 | 0.0 | 0.45 Comm | 0.016426 | 0.016426 | 0.016426 | 0.0 | 2.42 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.07 Other | | 0.05178 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 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 : 16381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16381 -515.83092 -515.83092 26.442263 -45.672777 59.363387 65.63618 -515.83092 0 16400 -515.83094 -515.83094 -0.94583216 -2.1767505 -1.2062647 0.54551867 -515.83094 0 16500 -515.83094 -515.83094 0.03433265 -0.051752219 0.08533022 0.06941995 -515.83094 0 16600 -515.83094 -515.83094 -0.031090004 0.02300764 -0.074026896 -0.042250756 -515.83094 0 16602 -515.83094 -515.83094 -0.037819262 -0.14714719 0.054045915 -0.020356513 -515.83094 0 Loop time of 0.353994 on 1 procs for 221 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 = -515.830923687 -515.83093696 -515.83093696 Force two-norm initial, final = 0.0801655 0.000141176 Force max component initial, final = 0.0518327 0.000116206 Final line search alpha, max atom move = 1 0.000116206 Iterations, force evaluations = 221 442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31669 | 0.31669 | 0.31669 | 0.0 | 89.46 Neigh | 0.001637 | 0.001637 | 0.001637 | 0.0 | 0.46 Comm | 0.0093358 | 0.0093358 | 0.0093358 | 0.0 | 2.64 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.06 Other | | 0.02605 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5678 ave 5678 max 5678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 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 : 16602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16602 -515.82033 -515.82033 27.07843 -41.775537 56.980145 66.030683 -515.82033 0 16700 -515.82034 -515.82034 0.06615032 0.10106297 -0.027491672 0.12487966 -515.82034 0 16800 -515.82034 -515.82034 0.0029682597 0.016333102 -0.0095950355 0.0021667131 -515.82034 0 16900 -515.82034 -515.82034 0.00019279009 -0.00016409916 0.00064595357 9.651586e-05 -515.82034 0 16982 -515.82034 -515.82034 -1.9237571e-07 -1.614837e-05 1.6445906e-05 -8.7466379e-07 -515.82034 0 Loop time of 0.639033 on 1 procs for 380 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 = -515.820327374 -515.820340513 -515.820340513 Force two-norm initial, final = 0.0779057 4.68638e-08 Force max component initial, final = 0.0521451 1.29875e-08 Final line search alpha, max atom move = 1 1.29875e-08 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57008 | 0.57008 | 0.57008 | 0.0 | 89.21 Neigh | 0.0033741 | 0.0033741 | 0.0033741 | 0.0 | 0.53 Comm | 0.015696 | 0.015696 | 0.015696 | 0.0 | 2.46 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.07 Other | | 0.04937 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27935 ave 27935 max 27935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27935 Ave neighs/atom = 240.819 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 : 16982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16982 -515.80994 -515.80994 27.688472 -37.654463 54.430932 66.288948 -515.80994 0 17000 -515.80995 -515.80995 -6.6813923 5.0033372 -22.752364 -2.2951505 -515.80995 0 17100 -515.80995 -515.80995 -0.49200878 0.22308727 -0.50571526 -1.1933983 -515.80995 0 17200 -515.80995 -515.80995 -0.17805197 -0.30043234 -0.2814729 0.047749319 -515.80995 0 17300 -515.80995 -515.80995 -0.064415477 -0.17920153 0.0014482616 -0.015493159 -515.80995 0 17350 -515.80995 -515.80995 -0.0099933512 -0.0081740474 -0.0084284508 -0.013377555 -515.80995 0 Loop time of 0.620192 on 1 procs for 368 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 = -515.80993638 -515.809949306 -515.809949306 Force two-norm initial, final = 0.075521 1.95232e-05 Force max component initial, final = 0.05235 1.05645e-05 Final line search alpha, max atom move = 1 1.05645e-05 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55575 | 0.55575 | 0.55575 | 0.0 | 89.61 Neigh | 0.0016611 | 0.0016611 | 0.0016611 | 0.0 | 0.27 Comm | 0.014889 | 0.014889 | 0.014889 | 0.0 | 2.40 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.07 Other | | 0.04739 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27959 ave 27959 max 27959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27959 Ave neighs/atom = 241.026 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 : 17350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17350 -515.79978 -515.79978 28.118149 -33.842764 51.869673 66.327536 -515.79978 0 17400 -515.79979 -515.79979 0.0073425055 -0.064142769 0.00086624605 0.08530404 -515.79979 0 17500 -515.79979 -515.79979 -0.090478408 0.2568763 -0.26492259 -0.26338894 -515.79979 0 17600 -515.79979 -515.79979 -0.059349684 -0.1292047 -0.029367862 -0.019476488 -515.79979 0 17700 -515.79979 -515.79979 -0.00020065724 0.00011993803 0.0011520935 -0.0018740032 -515.79979 0 17730 -515.79979 -515.79979 1.8118127e-06 -0.00053169561 -0.00021760751 0.00075473856 -515.79979 0 Loop time of 0.652236 on 1 procs for 380 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 = -515.799777429 -515.799790075 -515.799790075 Force two-norm initial, final = 0.0732098 7.5699e-07 Force max component initial, final = 0.0523814 5.96043e-07 Final line search alpha, max atom move = 1 5.96043e-07 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58327 | 0.58327 | 0.58327 | 0.0 | 89.43 Neigh | 0.001622 | 0.001622 | 0.001622 | 0.0 | 0.25 Comm | 0.016266 | 0.016266 | 0.016266 | 0.0 | 2.49 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.02 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.08 Other | | 0.05043 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27959 ave 27959 max 27959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27959 Ave neighs/atom = 241.026 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 : 17730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17730 -515.78988 -515.78988 28.43853 -30.167316 49.271047 66.21186 -515.78988 0 17800 -515.78989 -515.78989 -0.62301015 -0.88568647 -0.43732303 -0.54602094 -515.78989 0 17900 -515.78989 -515.78989 -0.27087289 -0.26168698 -0.40830095 -0.14263075 -515.78989 0 18000 -515.78989 -515.78989 -3.6962402e-05 -8.7764953e-05 0.00010607452 -0.00012919678 -515.78989 0 18100 -515.78989 -515.78989 -8.8819803e-06 1.2097991e-05 -3.2052358e-05 -6.6915744e-06 -515.78989 0 18194 -515.78989 -515.78989 -7.1142055e-10 -6.9415306e-09 -6.4234505e-10 5.449614e-09 -515.78989 0 Loop time of 0.754657 on 1 procs for 464 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.78987595 -515.789888278 -515.789888278 Force two-norm initial, final = 0.0709287 1.11779e-11 Force max component initial, final = 0.0522909 5.48227e-12 Final line search alpha, max atom move = 1 5.48227e-12 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67524 | 0.67524 | 0.67524 | 0.0 | 89.48 Neigh | 0.0031431 | 0.0031431 | 0.0031431 | 0.0 | 0.42 Comm | 0.0184 | 0.0184 | 0.0184 | 0.0 | 2.44 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00051737 | 0.00051737 | 0.00051737 | 0.0 | 0.07 Other | | 0.05726 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27951 ave 27951 max 27951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27951 Ave neighs/atom = 240.957 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 : 18194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18194 -515.78026 -515.78026 28.602392 -26.69811 46.61088 65.894407 -515.78026 0 18200 -515.78026 -515.78026 5.8322168 -5.4657738 21.272672 1.6897527 -515.78026 0 18300 -515.78027 -515.78027 0.052299838 0.081578285 -0.0086025811 0.083923809 -515.78027 0 18400 -515.78027 -515.78027 0.15255608 0.072111259 0.096500906 0.28905608 -515.78027 0 18500 -515.78027 -515.78027 0.0075022955 0.0042836954 0.0040974717 0.014125719 -515.78027 0 18600 -515.78027 -515.78027 2.9607242e-06 -6.7040952e-05 -5.6405969e-05 0.00013232909 -515.78027 0 18633 -515.78027 -515.78027 2.0962421e-07 6.6650815e-07 -1.5402415e-07 1.1638864e-07 -515.78027 0 Loop time of 0.767816 on 1 procs for 439 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 = -515.780256132 -515.780268067 -515.780268067 Force two-norm initial, final = 0.0686498 7.47758e-10 Force max component initial, final = 0.0520412 5.26403e-10 Final line search alpha, max atom move = 1 5.26403e-10 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68272 | 0.68272 | 0.68272 | 0.0 | 88.92 Neigh | 0.004113 | 0.004113 | 0.004113 | 0.0 | 0.54 Comm | 0.020013 | 0.020013 | 0.020013 | 0.0 | 2.61 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.0011718 | 0.0011718 | 0.0011718 | 0.0 | 0.15 Other | | 0.05967 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5678 ave 5678 max 5678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27943 ave 27943 max 27943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27943 Ave neighs/atom = 240.888 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 : 18633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18633 -515.77094 -515.77094 28.578754 -23.531951 43.892957 65.375257 -515.77094 0 18700 -515.77095 -515.77095 3.3622667 6.1594799 1.9005654 2.0267547 -515.77095 0 18800 -515.77095 -515.77095 0.22775731 0.20057299 0.26307079 0.21962814 -515.77095 0 18900 -515.77095 -515.77095 0.16686125 0.047835262 0.2487439 0.20400458 -515.77095 0 19000 -515.77095 -515.77095 -0.0089855937 -0.017565903 -0.0097775753 0.0003866974 -515.77095 0 19100 -515.77095 -515.77095 -5.3612161e-06 4.4800424e-05 -3.9227218e-05 -2.1656855e-05 -515.77095 0 19173 -515.77095 -515.77095 2.0935414e-06 1.4155478e-06 2.8574456e-06 2.0076309e-06 -515.77095 0 Loop time of 0.925299 on 1 procs for 540 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 = -515.770940975 -515.770952456 -515.770952456 Force two-norm initial, final = 0.0663822 3.57679e-09 Force max component initial, final = 0.0516321 2.25678e-09 Final line search alpha, max atom move = 1 2.25678e-09 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82429 | 0.82429 | 0.82429 | 0.0 | 89.08 Neigh | 0.0062938 | 0.0062938 | 0.0062938 | 0.0 | 0.68 Comm | 0.022423 | 0.022423 | 0.022423 | 0.0 | 2.42 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.07 Other | | 0.07154 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27943 ave 27943 max 27943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27943 Ave neighs/atom = 240.888 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 : 19173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19173 -515.76195 -515.76195 28.371518 -20.666165 41.12206 64.658658 -515.76195 0 19200 -515.76196 -515.76196 -0.97497073 -1.0437142 -1.3111894 -0.5700086 -515.76196 0 19300 -515.76196 -515.76196 0.10579671 0.080331674 0.16460986 0.07244861 -515.76196 0 19400 -515.76196 -515.76196 0.14580265 0.20076861 0.14916514 0.087474196 -515.76196 0 19500 -515.76196 -515.76196 0.047880219 0.037375215 0.049093201 0.05717224 -515.76196 0 19572 -515.76196 -515.76196 -0.00017740885 -2.0126868e-05 0.0012096409 -0.0017217406 -515.76196 0 Loop time of 0.693339 on 1 procs for 399 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 = -515.761952422 -515.761963389 -515.761963389 Force two-norm initial, final = 0.0641122 1.67225e-06 Force max component initial, final = 0.0510671 1.35982e-06 Final line search alpha, max atom move = 1 1.35982e-06 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61726 | 0.61726 | 0.61726 | 0.0 | 89.03 Neigh | 0.004544 | 0.004544 | 0.004544 | 0.0 | 0.66 Comm | 0.017157 | 0.017157 | 0.017157 | 0.0 | 2.47 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.01 Modify | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.07 Other | | 0.05379 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27912 ave 27912 max 27912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27912 Ave neighs/atom = 240.621 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19572 -515.75331 -515.75331 27.993636 -18.078826 38.304206 63.755528 -515.75331 0 19600 -515.75332 -515.75332 -0.52700159 -0.3913208 -0.89390374 -0.29578023 -515.75332 0 19700 -515.75332 -515.75332 -0.60937175 0.40250909 -0.20042728 -2.0301971 -515.75332 0 19800 -515.75332 -515.75332 -0.16919854 -0.42327882 -0.23904022 0.15472343 -515.75332 0 19900 -515.75332 -515.75332 -0.11726692 -0.068413064 0.013249612 -0.29663732 -515.75332 0 19951 -515.75332 -515.75332 0.01375007 0.027617606 -0.0026151951 0.016247798 -515.75332 0 Loop time of 0.640999 on 1 procs for 379 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 = -515.753311278 -515.75332168 -515.75332168 Force two-norm initial, final = 0.0618297 3.53607e-05 Force max component initial, final = 0.0503548 2.18133e-05 Final line search alpha, max atom move = 1 2.18133e-05 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57068 | 0.57068 | 0.57068 | 0.0 | 89.03 Neigh | 0.005105 | 0.005105 | 0.005105 | 0.0 | 0.80 Comm | 0.015671 | 0.015671 | 0.015671 | 0.0 | 2.44 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00043535 | 0.00043535 | 0.00043535 | 0.0 | 0.07 Other | | 0.04902 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27928 ave 27928 max 27928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27928 Ave neighs/atom = 240.759 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 : 19951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19951 -515.74504 -515.74504 27.468593 -15.725652 35.438334 62.693096 -515.74504 0 20000 -515.74505 -515.74505 -0.25610898 0.40050394 2.2604035 -3.4292343 -515.74505 0 20100 -515.74505 -515.74505 -0.054009913 -0.092319818 -0.021313828 -0.048396095 -515.74505 0 20200 -515.74505 -515.74505 0.045173874 0.044421158 0.055738435 0.035362029 -515.74505 0 20216 -515.74505 -515.74505 0.013303852 0.003558936 0.026855513 0.0094971067 -515.74505 0 Loop time of 0.491725 on 1 procs for 265 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 = -515.745037165 -515.745046943 -515.745046943 Force two-norm initial, final = 0.0595324 2.54559e-05 Force max component initial, final = 0.0495165 2.12114e-05 Final line search alpha, max atom move = 1 2.12114e-05 Iterations, force evaluations = 265 530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43411 | 0.43411 | 0.43411 | 0.0 | 88.28 Neigh | 0.0062304 | 0.0062304 | 0.0062304 | 0.0 | 1.27 Comm | 0.012126 | 0.012126 | 0.012126 | 0.0 | 2.47 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00091934 | 0.00091934 | 0.00091934 | 0.0 | 0.19 Other | | 0.03826 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27928 ave 27928 max 27928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27928 Ave neighs/atom = 240.759 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 : 20216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20216 -515.73715 -515.73715 26.780503 -13.665527 32.567531 61.439505 -515.73715 0 20300 -515.73716 -515.73716 0.90380139 1.6545394 0.57467332 0.48219141 -515.73716 0 20400 -515.73716 -515.73716 0.0057574501 0.37249536 -0.19096305 -0.16425996 -515.73716 0 20500 -515.73716 -515.73716 -0.005287897 -0.0063501499 0.0079640454 -0.017477587 -515.73716 0 20537 -515.73716 -515.73716 -0.0001376311 -0.0027844554 0.018614427 -0.016242865 -515.73716 0 Loop time of 0.58734 on 1 procs for 321 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 = -515.73714839 -515.737157528 -515.737157528 Force two-norm initial, final = 0.0572129 2.6001e-05 Force max component initial, final = 0.0485273 1.47026e-05 Final line search alpha, max atom move = 1 1.47026e-05 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51843 | 0.51843 | 0.51843 | 0.0 | 88.27 Neigh | 0.0078518 | 0.0078518 | 0.0078518 | 0.0 | 1.34 Comm | 0.01458 | 0.01458 | 0.01458 | 0.0 | 2.48 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 0.07 Other | | 0.04597 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5678 ave 5678 max 5678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27928 ave 27928 max 27928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27928 Ave neighs/atom = 240.759 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 : 20537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20537 -515.72966 -515.72966 25.940716 -11.811828 29.624814 60.009163 -515.72966 0 20600 -515.72967 -515.72967 -1.575952 -1.2918553 0.67639945 -4.1124003 -515.72967 0 20700 -515.72967 -515.72967 0.033229153 0.037645673 0.034552338 0.027489448 -515.72967 0 20800 -515.72967 -515.72967 0.0052305754 0.0054302192 0.025105148 -0.014843641 -515.72967 0 20856 -515.72967 -515.72967 0.00010560867 6.1241175e-05 0.0001043627 0.00015122214 -515.72967 0 Loop time of 0.53966 on 1 procs for 319 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.729661987 -515.729670473 -515.729670473 Force two-norm initial, final = 0.0548371 2.02677e-07 Force max component initial, final = 0.0473984 1.19443e-07 Final line search alpha, max atom move = 1 1.19443e-07 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4799 | 0.4799 | 0.4799 | 0.0 | 88.93 Neigh | 0.0058126 | 0.0058126 | 0.0058126 | 0.0 | 1.08 Comm | 0.013204 | 0.013204 | 0.013204 | 0.0 | 2.45 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00034642 | 0.00034642 | 0.00034642 | 0.0 | 0.06 Other | | 0.04031 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27928 ave 27928 max 27928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27928 Ave neighs/atom = 240.759 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 : 20856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20856 -515.72259 -515.72259 24.987598 -10.153748 26.642897 58.473645 -515.72259 0 20900 -515.7226 -515.7226 0.44732752 0.26766578 0.15903047 0.91528629 -515.7226 0 21000 -515.7226 -515.7226 -0.048343315 0.39126166 -0.28399942 -0.25229218 -515.7226 0 21034 -515.7226 -515.7226 -0.017215109 -0.035308529 -0.033056492 0.016719693 -515.7226 0 Loop time of 0.299806 on 1 procs for 178 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 = -515.722593665 -515.722601463 -515.722601463 Force two-norm initial, final = 0.0524603 4.89159e-05 Force max component initial, final = 0.0461864 2.78896e-05 Final line search alpha, max atom move = 1 2.78896e-05 Iterations, force evaluations = 178 356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26701 | 0.26701 | 0.26701 | 0.0 | 89.06 Neigh | 0.0025923 | 0.0025923 | 0.0025923 | 0.0 | 0.86 Comm | 0.0073102 | 0.0073102 | 0.0073102 | 0.0 | 2.44 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.02 Modify | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.07 Other | | 0.02263 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27920 ave 27920 max 27920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27920 Ave neighs/atom = 240.69 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 : 21034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21034 -515.71596 -515.71596 23.900856 -8.7213814 23.62159 56.80236 -515.71596 0 21100 -515.71596 -515.71596 0.89113906 1.596172 0.4101828 0.66706237 -515.71596 0 21200 -515.71596 -515.71596 -0.023520536 -0.23809365 -0.014840694 0.18237274 -515.71596 0 21300 -515.71596 -515.71596 0.0089858883 0.12905613 0.031246776 -0.13334524 -515.71596 0 21400 -515.71596 -515.71596 -0.0032294055 -0.0029149013 -0.0030038874 -0.0037694279 -515.71596 0 21500 -515.71596 -515.71596 -3.1523908e-06 -3.2262512e-06 -2.7803266e-06 -3.4505946e-06 -515.71596 0 21581 -515.71596 -515.71596 -1.3627458e-08 -1.2041846e-08 -8.4503932e-09 -2.0390135e-08 -515.71596 0 Loop time of 0.945878 on 1 procs for 547 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 = -515.715957664 -515.715964788 -515.715964788 Force two-norm initial, final = 0.0500624 4.51796e-11 Force max component initial, final = 0.044867 1.61057e-11 Final line search alpha, max atom move = 1 1.61057e-11 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84585 | 0.84585 | 0.84585 | 0.0 | 89.43 Neigh | 0.0024946 | 0.0024946 | 0.0024946 | 0.0 | 0.26 Comm | 0.022708 | 0.022708 | 0.022708 | 0.0 | 2.40 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.01 Modify | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.07 Other | | 0.07407 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27918 ave 27918 max 27918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27918 Ave neighs/atom = 240.672 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 : 21581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21581 -515.70977 -515.70977 22.743953 -7.3868895 20.645276 54.973472 -515.70977 0 21600 -515.70977 -515.70977 0.72732351 0.34411136 2.4189208 -0.58106161 -515.70977 0 21700 -515.70977 -515.70977 -0.017386752 0.024663157 -0.10103168 0.024208268 -515.70977 0 21800 -515.70977 -515.70977 -0.0040758586 -0.0074094886 -0.0010172323 -0.0038008548 -515.70977 0 21900 -515.70977 -515.70977 -8.5949818e-05 -0.00011731527 -0.00011150646 -2.9027733e-05 -515.70977 0 22000 -515.70977 -515.70977 -2.8499304e-06 -2.0366107e-06 -3.8771254e-06 -2.636055e-06 -515.70977 0 22019 -515.70977 -515.70977 4.2327473e-08 6.8033062e-08 2.7980443e-08 3.0968914e-08 -515.70977 0 Loop time of 0.760055 on 1 procs for 438 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 = -515.709766898 -515.709773316 -515.709773316 Force two-norm initial, final = 0.0476426 6.46696e-11 Force max component initial, final = 0.0434231 5.37398e-11 Final line search alpha, max atom move = 1 5.37398e-11 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67712 | 0.67712 | 0.67712 | 0.0 | 89.09 Neigh | 0.0047271 | 0.0047271 | 0.0047271 | 0.0 | 0.62 Comm | 0.018328 | 0.018328 | 0.018328 | 0.0 | 2.41 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.07 Other | | 0.05923 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27918 ave 27918 max 27918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27918 Ave neighs/atom = 240.672 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 : 22019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22019 -515.70403 -515.70403 21.477994 -6.2368793 17.619963 53.050899 -515.70403 0 22100 -515.70404 -515.70404 -1.1683865 -3.8191012 -0.32730068 0.64124231 -515.70404 0 22200 -515.70404 -515.70404 0.60176852 0.79598675 1.1258569 -0.11653807 -515.70404 0 22300 -515.70404 -515.70404 -0.013402889 0.14294491 -0.51185308 0.3286995 -515.70404 0 22400 -515.70404 -515.70404 0.15397926 0.13700056 0.16323109 0.16170612 -515.70404 0 22500 -515.70404 -515.70404 1.0907226e-05 1.4059388e-05 -8.1545365e-06 2.6816828e-05 -515.70404 0 22600 -515.70404 -515.70404 6.2204828e-07 5.1683979e-06 -4.7340327e-06 1.4317796e-06 -515.70404 0 22686 -515.70404 -515.70404 1.521242e-08 -1.6291435e-08 5.598374e-08 5.9449545e-09 -515.70404 0 Loop time of 1.15179 on 1 procs for 667 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 = -515.704032727 -515.704038469 -515.704038469 Force two-norm initial, final = 0.0452273 4.92233e-11 Force max component initial, final = 0.0419051 4.42225e-11 Final line search alpha, max atom move = 1 4.42225e-11 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0305 | 1.0305 | 1.0305 | 0.0 | 89.47 Neigh | 0.0035832 | 0.0035832 | 0.0035832 | 0.0 | 0.31 Comm | 0.028042 | 0.028042 | 0.028042 | 0.0 | 2.43 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 0.07 Other | | 0.08881 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27918 ave 27918 max 27918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27918 Ave neighs/atom = 240.672 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 : 22686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22686 -515.69877 -515.69877 20.130417 -5.218036 14.581991 51.027295 -515.69877 0 22700 -515.69877 -515.69877 5.1547548 0.40802523 6.9045743 8.1516649 -515.69877 0 22800 -515.69877 -515.69877 0.079787307 0.16074233 0.016936124 0.061683469 -515.69877 0 22900 -515.69877 -515.69877 0.030338547 -0.011289186 0.070691457 0.031613369 -515.69877 0 23000 -515.69877 -515.69877 0.00030020123 0.00014472122 -0.00016638455 0.00092226701 -515.69877 0 23100 -515.69877 -515.69877 -2.3657829e-05 -6.2741757e-05 -5.739745e-05 4.916572e-05 -515.69877 0 23158 -515.69877 -515.69877 7.1989301e-08 4.410666e-08 1.0902901e-07 6.2832231e-08 -515.69877 0 Loop time of 0.814185 on 1 procs for 472 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 = -515.698765115 -515.698770202 -515.698770202 Force two-norm initial, final = 0.042824 1.48289e-10 Force max component initial, final = 0.0403072 8.6125e-11 Final line search alpha, max atom move = 1 8.6125e-11 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72553 | 0.72553 | 0.72553 | 0.0 | 89.11 Neigh | 0.0052419 | 0.0052419 | 0.0052419 | 0.0 | 0.64 Comm | 0.019455 | 0.019455 | 0.019455 | 0.0 | 2.39 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00053334 | 0.00053334 | 0.00053334 | 0.0 | 0.07 Other | | 0.0633 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27918 ave 27918 max 27918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27918 Ave neighs/atom = 240.672 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 : 23158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23158 -515.69397 -515.69397 18.711846 -4.3136464 11.535418 48.913766 -515.69397 0 23200 -515.69398 -515.69398 -1.8265709 -1.195734 -0.65703461 -3.626944 -515.69398 0 23300 -515.69398 -515.69398 -1.3056727 -2.0415092 -0.42047804 -1.4550309 -515.69398 0 23400 -515.69398 -515.69398 -0.7152042 -0.51925332 -0.65537158 -0.97098771 -515.69398 0 23500 -515.69398 -515.69398 -0.59549303 -0.74346605 -0.3278733 -0.71513975 -515.69398 0 23600 -515.69398 -515.69398 -0.011732899 -0.0004027046 -0.03040434 -0.0043916517 -515.69398 0 23644 -515.69398 -515.69398 0.00018254182 0.00041328211 0.00016186082 -2.7517458e-05 -515.69398 0 Loop time of 0.830219 on 1 procs for 486 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.693972534 -515.693976995 -515.693976995 Force two-norm initial, final = 0.0404501 1.27523e-06 Force max component initial, final = 0.0386383 3.35488e-07 Final line search alpha, max atom move = 1 3.35488e-07 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74257 | 0.74257 | 0.74257 | 0.0 | 89.44 Neigh | 0.0031042 | 0.0031042 | 0.0031042 | 0.0 | 0.37 Comm | 0.019896 | 0.019896 | 0.019896 | 0.0 | 2.40 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.07 Other | | 0.06396 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27918 ave 27918 max 27918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27918 Ave neighs/atom = 240.672 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 : 23644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23644 -515.68966 -515.68966 17.220874 -3.5161214 8.4811817 46.697563 -515.68966 0 23700 -515.68967 -515.68967 -0.15450038 -0.23443036 0.85502832 -1.0840991 -515.68967 0 23800 -515.68967 -515.68967 -0.001411225 -0.0027040721 -0.0033294143 0.0017998112 -515.68967 0 23900 -515.68967 -515.68967 1.6078775e-06 -0.00013414841 0.00017880414 -3.9832088e-05 -515.68967 0 24000 -515.68967 -515.68967 -2.6589394e-07 -2.0174094e-07 -3.2408931e-07 -2.7185156e-07 -515.68967 0 24086 -515.68967 -515.68967 1.829309e-09 4.2320504e-10 6.0371654e-09 -9.7244339e-10 -515.68967 0 Loop time of 0.751882 on 1 procs for 442 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 = -515.689661986 -515.689665856 -515.689665856 Force two-norm initial, final = 0.0381081 5.78472e-12 Force max component initial, final = 0.0368881 4.76905e-12 Final line search alpha, max atom move = 1 4.76905e-12 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6711 | 0.6711 | 0.6711 | 0.0 | 89.26 Neigh | 0.0044081 | 0.0044081 | 0.0044081 | 0.0 | 0.59 Comm | 0.018121 | 0.018121 | 0.018121 | 0.0 | 2.41 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.01 Modify | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.06 Other | | 0.05769 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27916 ave 27916 max 27916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27916 Ave neighs/atom = 240.655 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 : 24086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24086 -515.68584 -515.68584 15.649454 -2.825641 5.4197066 44.354295 -515.68584 0 24100 -515.68584 -515.68584 -2.8111375 -2.7555868 -2.9466695 -2.7311562 -515.68584 0 24200 -515.68584 -515.68584 0.32273223 0.45596977 0.73569034 -0.22346342 -515.68584 0 24254 -515.68584 -515.68584 0.066014809 -0.0036046511 0.099005611 0.10264347 -515.68584 0 Loop time of 0.286412 on 1 procs for 168 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.685839067 -515.68584238 -515.68584238 Force two-norm initial, final = 0.0357953 0.000116939 Force max component initial, final = 0.0350375 8.10823e-05 Final line search alpha, max atom move = 1 8.10823e-05 Iterations, force evaluations = 168 336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2557 | 0.2557 | 0.2557 | 0.0 | 89.28 Neigh | 0.0021999 | 0.0021999 | 0.0021999 | 0.0 | 0.77 Comm | 0.0068018 | 0.0068018 | 0.0068018 | 0.0 | 2.37 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.02 Modify | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.08 Other | | 0.02145 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27940 ave 27940 max 27940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27940 Ave neighs/atom = 240.862 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 : 24254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24254 -515.68251 -515.68251 14.077659 -2.2217802 2.4534552 42.001303 -515.68251 0 24300 -515.68251 -515.68251 -5.6090328 -1.671964 -5.4799297 -9.6752047 -515.68251 0 24400 -515.68251 -515.68251 0.014408829 0.070595058 -0.065271907 0.037903336 -515.68251 0 24500 -515.68251 -515.68251 0.015432182 0.034247608 0.029929375 -0.017880439 -515.68251 0 24556 -515.68251 -515.68251 -0.08111627 -0.051664038 -0.090434462 -0.10125031 -515.68251 0 Loop time of 0.539812 on 1 procs for 302 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 = -515.682507946 -515.682510787 -515.682510787 Force two-norm initial, final = 0.0336303 0.000116157 Force max component initial, final = 0.0331791 7.99827e-05 Final line search alpha, max atom move = 1 7.99827e-05 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47874 | 0.47874 | 0.47874 | 0.0 | 88.69 Neigh | 0.0041413 | 0.0041413 | 0.0041413 | 0.0 | 0.77 Comm | 0.012982 | 0.012982 | 0.012982 | 0.0 | 2.40 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.07 Other | | 0.04352 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27940 ave 27940 max 27940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27940 Ave neighs/atom = 240.862 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 : 24556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24556 -515.67967 -515.67967 12.23939 -1.7254547 -0.80088755 39.244512 -515.67967 0 24600 -515.67967 -515.67967 -0.95247245 -0.95281587 -0.76860571 -1.1359958 -515.67967 0 24700 -515.67967 -515.67967 0.23238213 0.3143272 -0.036775231 0.41959441 -515.67967 0 24800 -515.67967 -515.67967 -0.0012604522 -0.0025771528 -0.00054747503 -0.0006567287 -515.67967 0 24900 -515.67967 -515.67967 0.00036923804 0.0041521869 -0.00012917557 -0.0029152972 -515.67967 0 24994 -515.67967 -515.67967 1.3226134e-08 -1.9535405e-08 5.7767644e-08 1.4461619e-09 -515.67967 0 Loop time of 0.735985 on 1 procs for 438 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 = -515.679671569 -515.679673912 -515.679673912 Force two-norm initial, final = 0.031319 8.26047e-11 Force max component initial, final = 0.0310017 4.56349e-11 Final line search alpha, max atom move = 1 4.56349e-11 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66016 | 0.66016 | 0.66016 | 0.0 | 89.70 Neigh | 0.0013909 | 0.0013909 | 0.0013909 | 0.0 | 0.19 Comm | 0.017621 | 0.017621 | 0.017621 | 0.0 | 2.39 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.07 Other | | 0.05621 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27940 ave 27940 max 27940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27940 Ave neighs/atom = 240.862 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 : 24994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24994 -515.67733 -515.67733 10.58807 -1.1727626 -3.7720469 36.70902 -515.67733 0 25000 -515.67733 -515.67733 2.0651412 0.36637802 4.1944007 1.6346449 -515.67733 0 25100 -515.67733 -515.67733 0.53195844 0.32325583 0.53934701 0.73327248 -515.67733 0 25200 -515.67733 -515.67733 8.2002739e-05 -0.00028403963 0.00066257394 -0.00013252609 -515.67733 0 25300 -515.67733 -515.67733 9.3266515e-07 -1.0184543e-05 -1.9557932e-06 1.4938331e-05 -515.67733 0 25400 -515.67733 -515.67733 1.6192148e-08 -1.0887158e-07 9.0928311e-08 6.6519711e-08 -515.67733 0 25426 -515.67733 -515.67733 -1.7757085e-08 1.8044775e-09 -2.2584942e-08 -3.2490791e-08 -515.67733 0 Loop time of 0.714361 on 1 procs for 432 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.677331274 -515.67733322 -515.67733322 Force two-norm initial, final = 0.0293942 3.27454e-11 Force max component initial, final = 0.028999 2.56666e-11 Final line search alpha, max atom move = 1 2.56666e-11 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64096 | 0.64096 | 0.64096 | 0.0 | 89.73 Neigh | 0.0017064 | 0.0017064 | 0.0017064 | 0.0 | 0.24 Comm | 0.017298 | 0.017298 | 0.017298 | 0.0 | 2.42 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.07 Other | | 0.05379 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27940 ave 27940 max 27940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27940 Ave neighs/atom = 240.862 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 : 25426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25426 -515.67549 -515.67549 8.8316643 -0.68764143 -6.8262474 34.008882 -515.67549 0 25500 -515.67549 -515.67549 0.86156104 0.77704548 0.51380944 1.2938282 -515.67549 0 25600 -515.67549 -515.67549 0.0075990714 0.027983362 0.0016038578 -0.0067900057 -515.67549 0 25700 -515.67549 -515.67549 0.001785328 0.0011241658 0.0025042258 0.0017275925 -515.67549 0 25800 -515.67549 -515.67549 3.0027851e-06 1.6161938e-06 2.0575876e-06 5.334574e-06 -515.67549 0 25900 -515.67549 -515.67549 9.1012577e-08 1.0112556e-07 -1.1530312e-08 1.8344249e-07 -515.67549 0 25903 -515.67549 -515.67549 5.2287013e-08 3.7253907e-08 5.5348195e-08 6.4258937e-08 -515.67549 0 Loop time of 0.858679 on 1 procs for 477 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 = -515.675487196 -515.675488806 -515.675488806 Force two-norm initial, final = 0.0276028 7.62554e-11 Force max component initial, final = 0.0268662 5.07626e-11 Final line search alpha, max atom move = 1 5.07626e-11 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76864 | 0.76864 | 0.76864 | 0.0 | 89.51 Neigh | 0.0017638 | 0.0017638 | 0.0017638 | 0.0 | 0.21 Comm | 0.020481 | 0.020481 | 0.020481 | 0.0 | 2.39 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.06 Other | | 0.06712 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27940 ave 27940 max 27940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27940 Ave neighs/atom = 240.862 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 : 25903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25903 -515.67414 -515.67414 7.0593456 -0.20541411 -9.869748 31.253199 -515.67414 0 26000 -515.67414 -515.67414 -0.19463075 -0.085724092 -0.095618779 -0.40254937 -515.67414 0 26100 -515.67414 -515.67414 5.9063441e-05 0.052773471 -0.084115257 0.031518976 -515.67414 0 26144 -515.67414 -515.67414 -0.0031958519 -0.027862199 0.016516636 0.0017580073 -515.67414 0 Loop time of 0.394189 on 1 procs for 241 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 = -515.674138071 -515.674139413 -515.674139413 Force two-norm initial, final = 0.0260792 2.75059e-05 Force max component initial, final = 0.0246894 2.20107e-05 Final line search alpha, max atom move = 1 2.20107e-05 Iterations, force evaluations = 241 482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3537 | 0.3537 | 0.3537 | 0.0 | 89.73 Neigh | 0.0010898 | 0.0010898 | 0.0010898 | 0.0 | 0.28 Comm | 0.010318 | 0.010318 | 0.010318 | 0.0 | 2.62 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.01 Modify | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.06 Other | | 0.02881 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 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 : 26144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26144 -515.67328 -515.67328 5.2669623 0.25847595 -12.886222 28.428633 -515.67328 0 26200 -515.67328 -515.67328 -0.2714429 -0.27195169 -0.3276726 -0.21470441 -515.67328 0 26300 -515.67328 -515.67328 -0.0056703299 -0.046892711 0.041521943 -0.011640222 -515.67328 0 26400 -515.67328 -515.67328 0.0018656237 0.0032440033 0.014419707 -0.012066839 -515.67328 0 26500 -515.67328 -515.67328 -6.3711655e-05 0.0019445625 0.00032085126 -0.0024565487 -515.67328 0 26600 -515.67328 -515.67328 -1.4194463e-07 1.3161181e-05 -9.8376976e-06 -3.7493174e-06 -515.67328 0 26700 -515.67328 -515.67328 2.6044524e-09 9.2695125e-09 9.9243264e-09 -1.1380482e-08 -515.67328 0 26722 -515.67328 -515.67328 -3.645134e-09 -3.8651764e-09 -1.2386392e-09 -5.8315865e-09 -515.67328 0 Loop time of 0.970091 on 1 procs for 578 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 = -515.673281324 -515.673282463 -515.673282463 Force two-norm initial, final = 0.0248667 6.69926e-12 Force max component initial, final = 0.0224582 4.60683e-12 Final line search alpha, max atom move = 1 4.60683e-12 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87044 | 0.87044 | 0.87044 | 0.0 | 89.73 Neigh | 0.001071 | 0.001071 | 0.001071 | 0.0 | 0.11 Comm | 0.023202 | 0.023202 | 0.023202 | 0.0 | 2.39 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00068545 | 0.00068545 | 0.00068545 | 0.0 | 0.07 Other | | 0.07456 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 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 : 26722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26722 -515.67291 -515.67291 3.4624905 0.79496612 -15.924411 25.516917 -515.67291 0 26800 -515.67291 -515.67291 0.01564663 0.029429226 -0.10719577 0.12470643 -515.67291 0 26900 -515.67291 -515.67291 0.0083417298 -0.029821921 0.023567068 0.031280043 -515.67291 0 27000 -515.67291 -515.67291 0.010404746 0.01586097 0.0064762772 0.0088769905 -515.67291 0 27100 -515.67291 -515.67291 0.00034198486 -0.00031197817 -0.00052303502 0.0018609678 -515.67291 0 27108 -515.67291 -515.67291 2.6363419e-05 -0.00010449426 2.7904302e-05 0.00015568022 -515.67291 0 Loop time of 0.686424 on 1 procs for 386 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 = -515.672913147 -515.672914155 -515.672914155 Force two-norm initial, final = 0.0240288 2.15203e-07 Force max component initial, final = 0.020158 1.22984e-07 Final line search alpha, max atom move = 1 1.22984e-07 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61436 | 0.61436 | 0.61436 | 0.0 | 89.50 Neigh | 0.0016079 | 0.0016079 | 0.0016079 | 0.0 | 0.23 Comm | 0.016466 | 0.016466 | 0.016466 | 0.0 | 2.40 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.06 Other | | 0.05346 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 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 : 27108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27108 -515.67303 -515.67303 1.6478412 1.3415673 -18.931731 22.533687 -515.67303 0 27168 -515.67303 -515.67303 -0.040558626 0.095877291 -0.16586501 -0.051688156 -515.67303 0 Loop time of 0.11485 on 1 procs for 60 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.673028556 -515.673029494 -515.673029494 Force two-norm initial, final = 0.0236146 0.000198418 Force max component initial, final = 0.0178014 0.000131033 Final line search alpha, max atom move = 1 0.000131033 Iterations, force evaluations = 60 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10178 | 0.10178 | 0.10178 | 0.0 | 88.62 Neigh | 0.0010839 | 0.0010839 | 0.0010839 | 0.0 | 0.94 Comm | 0.0028028 | 0.0028028 | 0.0028028 | 0.0 | 2.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.06 Other | | 0.009109 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 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 : 27168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27168 -515.67362 -515.67362 -0.19617728 2.049168 -22.086407 19.448707 -515.67362 0 27200 -515.67362 -515.67362 -0.086942164 -0.19841042 0.028329454 -0.090745524 -515.67362 0 27300 -515.67362 -515.67362 -0.080840814 0.018378358 -0.1291948 -0.131706 -515.67362 0 27400 -515.67362 -515.67362 -0.061597343 -0.029576106 -0.060163687 -0.095052237 -515.67362 0 27464 -515.67362 -515.67362 -0.066631803 -0.088388914 -0.079104034 -0.032402462 -515.67362 0 Loop time of 0.486737 on 1 procs for 296 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 = -515.673621363 -515.673622335 -515.673622335 Force two-norm initial, final = 0.0237537 9.86445e-05 Force max component initial, final = 0.0174481 6.98263e-05 Final line search alpha, max atom move = 1 6.98263e-05 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43645 | 0.43645 | 0.43645 | 0.0 | 89.67 Neigh | 0.0017197 | 0.0017197 | 0.0017197 | 0.0 | 0.35 Comm | 0.011611 | 0.011611 | 0.011611 | 0.0 | 2.39 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.07 Other | | 0.03657 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 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 : 27464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27464 -515.67468 -515.67468 -1.9965771 2.5690356 -24.965736 16.406969 -515.67468 0 27500 -515.67469 -515.67469 -1.5725655 -1.2900425 -2.2870436 -1.1406105 -515.67469 0 27600 -515.67469 -515.67469 -0.0030793934 -0.096366736 0.10569967 -0.018571115 -515.67469 0 27700 -515.67469 -515.67469 -0.00020087719 -0.0011022149 -0.00097812147 0.0014777048 -515.67469 0 27800 -515.67469 -515.67469 0.0031814774 0.0025509949 0.0038654695 0.0031279679 -515.67469 0 27900 -515.67469 -515.67469 7.6144879e-08 -7.4428525e-07 9.5802878e-07 1.4691106e-08 -515.67469 0 27911 -515.67469 -515.67469 -2.2753863e-07 -1.9253502e-06 3.6888937e-06 -2.4461594e-06 -515.67469 0 Loop time of 0.764841 on 1 procs for 447 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 = -515.674684333 -515.674685356 -515.674685356 Force two-norm initial, final = 0.024256 3.83376e-09 Force max component initial, final = 0.0197227 2.91422e-09 Final line search alpha, max atom move = 1 2.91422e-09 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68897 | 0.68897 | 0.68897 | 0.0 | 90.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017998 | 0.017998 | 0.017998 | 0.0 | 2.35 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.06 Other | | 0.05726 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 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 : 27911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27911 -515.67621 -515.67621 -3.6609282 3.4774723 -27.826316 13.366059 -515.67621 0 28000 -515.67621 -515.67621 -0.031055437 -0.12902728 -0.3859115 0.42177247 -515.67621 0 28100 -515.67621 -515.67621 0.0015361256 0.0017867092 -0.0017838259 0.0046054935 -515.67621 0 28200 -515.67621 -515.67621 0.0002278752 0.00028174758 0.00013194065 0.00026993736 -515.67621 0 28300 -515.67621 -515.67621 -5.4007124e-07 -3.7697008e-07 -6.3590617e-07 -6.0733746e-07 -515.67621 0 28400 -515.67621 -515.67621 5.9755045e-10 1.3750777e-08 2.9399202e-09 -1.4898046e-08 -515.67621 0 28443 -515.67621 -515.67621 2.786976e-09 1.7415119e-09 3.9654333e-09 2.6539828e-09 -515.67621 0 Loop time of 0.897405 on 1 procs for 532 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.676208963 -515.676210126 -515.676210126 Force two-norm initial, final = 0.02524 6.1835e-12 Force max component initial, final = 0.0219825 3.13268e-12 Final line search alpha, max atom move = 1 3.13268e-12 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80683 | 0.80683 | 0.80683 | 0.0 | 89.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021295 | 0.021295 | 0.021295 | 0.0 | 2.37 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.07 Other | | 0.06853 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 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 : 28443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28443 -515.67819 -515.67819 -5.334136 4.4379884 -30.736977 10.296581 -515.67819 0 28500 -515.67819 -515.67819 0.0048753131 0.030041747 0.02612206 -0.041537867 -515.67819 0 28600 -515.67819 -515.67819 -6.6023177e-05 0.00052044647 -0.00086074124 0.00014222524 -515.67819 0 28700 -515.67819 -515.67819 -5.2228655e-05 -2.0712759e-05 -4.4209571e-05 -9.1763635e-05 -515.67819 0 28787 -515.67819 -515.67819 7.5220307e-08 1.0192998e-07 3.019377e-08 9.3537168e-08 -515.67819 0 Loop time of 0.562616 on 1 procs for 344 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 = -515.678185743 -515.678187111 -515.678187111 Force two-norm initial, final = 0.0266726 1.85875e-10 Force max component initial, final = 0.0242819 8.0523e-11 Final line search alpha, max atom move = 1 8.0523e-11 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50663 | 0.50663 | 0.50663 | 0.0 | 90.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013463 | 0.013463 | 0.013463 | 0.0 | 2.39 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.07 Other | | 0.04207 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5678 ave 5678 max 5678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 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 : 28787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28787 -515.6806 -515.6806 -6.9330401 5.5668855 -33.61511 7.249104 -515.6806 0 28800 -515.68061 -515.68061 0.037973462 0.066139554 0.11367957 -0.065898739 -515.68061 0 28900 -515.68061 -515.68061 -0.0085816604 -0.020993423 -0.00052493237 -0.0042266263 -515.68061 0 28984 -515.68061 -515.68061 -0.00010612979 -0.00010036976 -0.00035944842 0.0001414288 -515.68061 0 Loop time of 0.329691 on 1 procs for 197 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.680604069 -515.6806057 -515.6806057 Force two-norm initial, final = 0.0284636 3.18945e-07 Force max component initial, final = 0.0265555 2.83962e-07 Final line search alpha, max atom move = 1 2.83962e-07 Iterations, force evaluations = 197 394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29761 | 0.29761 | 0.29761 | 0.0 | 90.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075402 | 0.0075402 | 0.0075402 | 0.0 | 2.29 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.07 Other | | 0.02427 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 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 : 28984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28984 -515.68345 -515.68345 -8.4420076 6.8873351 -36.45682 4.2434617 -515.68345 0 29000 -515.68345 -515.68345 -0.025988523 0.33717114 0.65777119 -1.0729079 -515.68345 0 29100 -515.68345 -515.68345 -0.011775046 -0.019266365 -0.0045126183 -0.011546155 -515.68345 0 29200 -515.68345 -515.68345 -1.2460054e-05 0.0002081903 -0.00022873065 -1.6839806e-05 -515.68345 0 29300 -515.68345 -515.68345 -3.6177386e-06 -4.3462162e-06 -2.5799388e-06 -3.9270609e-06 -515.68345 0 29400 -515.68345 -515.68345 7.5089793e-08 -4.3063613e-08 2.6889402e-07 -5.6103126e-10 -515.68345 0 29426 -515.68345 -515.68345 3.8171363e-09 4.5255213e-09 3.1208311e-09 3.8050564e-09 -515.68345 0 Loop time of 0.744951 on 1 procs for 442 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 = -515.683452293 -515.68345424 -515.68345424 Force two-norm initial, final = 0.0305509 1.13681e-11 Force max component initial, final = 0.0288003 3.57505e-12 Final line search alpha, max atom move = 1 3.57505e-12 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66962 | 0.66962 | 0.66962 | 0.0 | 89.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017611 | 0.017611 | 0.017611 | 0.0 | 2.36 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.01 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.07 Other | | 0.05709 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 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 : 29426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29426 -515.68672 -515.68672 -9.842875 8.426754 -39.254409 1.2990296 -515.68672 0 29500 -515.68672 -515.68672 -0.46383857 -0.50992139 -0.60236687 -0.27922746 -515.68672 0 29600 -515.68672 -515.68672 -5.4741961e-06 -3.9242628e-05 5.0901614e-05 -2.8081574e-05 -515.68672 0 29700 -515.68672 -515.68672 4.2011822e-07 -5.0587784e-09 2.533359e-07 1.0120775e-06 -515.68672 0 29767 -515.68672 -515.68672 -1.8265696e-08 -4.4313516e-08 5.295003e-08 -6.3433603e-08 -515.68672 0 Loop time of 0.602911 on 1 procs for 341 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 = -515.68671776 -515.686720068 -515.686720068 Force two-norm initial, final = 0.032875 7.51422e-11 Force max component initial, final = 0.0310101 5.01108e-11 Final line search alpha, max atom move = 1 5.01108e-11 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54173 | 0.54173 | 0.54173 | 0.0 | 89.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014552 | 0.014552 | 0.014552 | 0.0 | 2.41 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.07 Other | | 0.04614 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 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 : 29767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29767 -515.69039 -515.69039 -11.121312 10.20998 -42.007934 -1.565981 -515.69039 0 29800 -515.69039 -515.69039 -0.053374934 -0.061584024 -0.1978942 0.099353418 -515.69039 0 29900 -515.69039 -515.69039 -0.0086323318 -0.0068728209 -0.011558894 -0.0074652801 -515.69039 0 30000 -515.69039 -515.69039 6.2020135e-05 0.00016271945 0.00011432296 -9.0982005e-05 -515.69039 0 30100 -515.69039 -515.69039 3.4086766e-07 4.6227132e-07 -4.1915434e-06 4.7518751e-06 -515.69039 0 30153 -515.69039 -515.69039 -8.920574e-07 -1.7985825e-07 -1.3222258e-05 1.0725944e-05 -515.69039 0 Loop time of 0.683527 on 1 procs for 386 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 = -515.690386845 -515.690389553 -515.690389553 Force two-norm initial, final = 0.0353925 1.35028e-08 Force max component initial, final = 0.0331851 1.04453e-08 Final line search alpha, max atom move = 1 1.04453e-08 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61349 | 0.61349 | 0.61349 | 0.0 | 89.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016237 | 0.016237 | 0.016237 | 0.0 | 2.38 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.07 Other | | 0.0532 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 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 : 30153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30153 -515.69444 -515.69444 -12.263074 12.263166 -44.712728 -4.3396591 -515.69444 0 30200 -515.69445 -515.69445 0.09527176 0.099354428 0.026235542 0.16022531 -515.69445 0 30300 -515.69445 -515.69445 -0.057109072 -0.048274356 -0.048252121 -0.074800739 -515.69445 0 30400 -515.69445 -515.69445 -0.0016494095 -0.00058676775 -0.0012068703 -0.0031545903 -515.69445 0 30489 -515.69445 -515.69445 -2.3833415e-05 -2.4569464e-05 -4.1748367e-05 -5.1824129e-06 -515.69445 0 Loop time of 0.556411 on 1 procs for 336 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 = -515.694444993 -515.69444813 -515.69444813 Force two-norm initial, final = 0.0380674 4.8763e-08 Force max component initial, final = 0.0353216 3.29801e-08 Final line search alpha, max atom move = 1 3.29801e-08 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50069 | 0.50069 | 0.50069 | 0.0 | 89.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013059 | 0.013059 | 0.013059 | 0.0 | 2.35 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.07 Other | | 0.04222 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27946 ave 27946 max 27946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27946 Ave neighs/atom = 240.914 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 : 30489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30489 -515.69888 -515.69888 -13.250295 14.612247 -47.362899 -7.0002338 -515.69888 0 30500 -515.69888 -515.69888 0.43339265 -0.55684798 1.385966 0.47105992 -515.69888 0 30600 -515.69888 -515.69888 0.020399166 0.11765353 -0.095365662 0.038909636 -515.69888 0 30700 -515.69888 -515.69888 0.0013205684 0.003574256 0.0005409619 -0.00015351274 -515.69888 0 30738 -515.69888 -515.69888 0.002086039 -0.0070782705 0.01924308 -0.0059066927 -515.69888 0 Loop time of 0.422172 on 1 procs for 249 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 = -515.698876767 -515.698880352 -515.698880352 Force two-norm initial, final = 0.0408727 1.70928e-05 Force max component initial, final = 0.0374148 1.52014e-05 Final line search alpha, max atom move = 1 1.52014e-05 Iterations, force evaluations = 249 498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37965 | 0.37965 | 0.37965 | 0.0 | 89.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01017 | 0.01017 | 0.01017 | 0.0 | 2.41 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.07 Other | | 0.03198 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5668 ave 5668 max 5668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27946 ave 27946 max 27946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27946 Ave neighs/atom = 240.914 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 : 30738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30738 -515.70367 -515.70367 -14.06636 17.274424 -49.935876 -9.5376276 -515.70367 0 30800 -515.70367 -515.70367 5.2788802e-05 0.49495595 -0.25882059 -0.235977 -515.70367 0 30900 -515.70367 -515.70367 -0.28844578 -0.3702425 -0.1734076 -0.32168723 -515.70367 0 31000 -515.70367 -515.70367 0.033882091 0.12892433 -0.040983928 0.01370587 -515.70367 0 31016 -515.70367 -515.70367 -0.063559371 -0.092421528 -0.035343197 -0.062913387 -515.70367 0 Loop time of 0.469466 on 1 procs for 278 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 = -515.703665894 -515.703669941 -515.703669941 Force two-norm initial, final = 0.0437784 9.65778e-05 Force max component initial, final = 0.039447 7.30073e-05 Final line search alpha, max atom move = 1 7.30073e-05 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42204 | 0.42204 | 0.42204 | 0.0 | 89.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011777 | 0.011777 | 0.011777 | 0.0 | 2.51 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.08 Other | | 0.0352 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5668 ave 5668 max 5668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27946 ave 27946 max 27946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27946 Ave neighs/atom = 240.914 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 : 31016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31016 -515.7088 -515.7088 -14.797089 20.126967 -52.523899 -11.994337 -515.7088 0 31100 -515.7088 -515.7088 0.12565437 0.34402017 0.42478134 -0.39183839 -515.7088 0 31200 -515.7088 -515.7088 0.037354626 -0.22844489 0.18336072 0.15714805 -515.7088 0 31300 -515.7088 -515.7088 -0.0046924593 -0.01332798 -0.027298192 0.026548793 -515.7088 0 31342 -515.7088 -515.7088 -0.0090333171 -0.010228785 -0.011109844 -0.0057613222 -515.7088 0 Loop time of 0.542091 on 1 procs for 326 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 = -515.708795273 -515.708799776 -515.708799776 Force two-norm initial, final = 0.0468148 1.44871e-05 Force max component initial, final = 0.0414911 8.77625e-06 Final line search alpha, max atom move = 1 8.77625e-06 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48714 | 0.48714 | 0.48714 | 0.0 | 89.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012721 | 0.012721 | 0.012721 | 0.0 | 2.35 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.07 Other | | 0.04178 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5668 ave 5668 max 5668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27956 ave 27956 max 27956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27956 Ave neighs/atom = 241 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 : 31342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31342 -515.71425 -515.71425 -15.291419 23.324019 -54.981003 -14.217273 -515.71425 0 31400 -515.71425 -515.71425 -0.12278578 -0.99080188 1.4040938 -0.78164922 -515.71425 0 31500 -515.71425 -515.71425 -0.0087991971 0.095312501 -0.037126871 -0.084583222 -515.71425 0 31600 -515.71425 -515.71425 -0.0077430268 0.0077736834 -0.037533116 0.0065303518 -515.71425 0 31700 -515.71425 -515.71425 -3.4362781e-05 -0.00014542381 -0.00012349819 0.00016583366 -515.71425 0 31757 -515.71425 -515.71425 2.9041518e-05 0.00014591725 -5.8067328e-05 -7.2536532e-07 -515.71425 0 Loop time of 0.698036 on 1 procs for 415 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.714246698 -515.714251675 -515.714251675 Force two-norm initial, final = 0.0498904 1.24567e-07 Force max component initial, final = 0.0434316 1.15263e-07 Final line search alpha, max atom move = 1 1.15263e-07 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62811 | 0.62811 | 0.62811 | 0.0 | 89.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01651 | 0.01651 | 0.01651 | 0.0 | 2.37 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00049663 | 0.00049663 | 0.00049663 | 0.0 | 0.07 Other | | 0.05281 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5668 ave 5668 max 5668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27956 ave 27956 max 27956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27956 Ave neighs/atom = 241 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 : 31757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31757 -515.72 -515.72 -15.707383 26.630097 -57.394252 -16.357994 -515.72 0 31800 -515.72001 -515.72001 0.94838723 0.6297756 1.4210951 0.79429098 -515.72001 0 31900 -515.72001 -515.72001 0.00044696866 5.8213448e-05 0.0069903236 -0.0057076311 -515.72001 0 32000 -515.72001 -515.72001 0.0016003309 0.0018249091 0.0010830624 0.0018930211 -515.72001 0 32100 -515.72001 -515.72001 -1.8623041e-06 9.0291213e-06 2.6693299e-06 -1.7285363e-05 -515.72001 0 32200 -515.72001 -515.72001 -5.4184888e-09 -5.3982943e-09 -5.223856e-09 -5.633316e-09 -515.72001 0 32283 -515.72001 -515.72001 1.0150399e-08 1.4832669e-08 1.0058305e-08 5.5602247e-09 -515.72001 0 Loop time of 0.887502 on 1 procs for 526 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 = -515.720000882 -515.720006319 -515.720006319 Force two-norm initial, final = 0.0530181 1.87505e-11 Force max component initial, final = 0.0453374 1.17165e-11 Final line search alpha, max atom move = 1 1.17165e-11 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7982 | 0.7982 | 0.7982 | 0.0 | 89.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020993 | 0.020993 | 0.020993 | 0.0 | 2.37 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00063133 | 0.00063133 | 0.00063133 | 0.0 | 0.07 Other | | 0.06754 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5668 ave 5668 max 5668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27972 ave 27972 max 27972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27972 Ave neighs/atom = 241.138 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 : 32283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32283 -515.72604 -515.72604 -16.010841 30.086606 -59.758312 -18.360817 -515.72604 0 32300 -515.72604 -515.72604 -2.5395291 -0.73468228 -3.978059 -2.905846 -515.72604 0 32400 -515.72604 -515.72604 0.066764042 -0.032028626 0.073927356 0.1583934 -515.72604 0 32476 -515.72604 -515.72604 0.0028050023 0.00058554801 0.0055806361 0.0022488229 -515.72604 0 Loop time of 0.343861 on 1 procs for 193 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 = -515.726037391 -515.726043274 -515.726043274 Force two-norm initial, final = 0.0561902 4.80284e-06 Force max component initial, final = 0.0472044 4.40831e-06 Final line search alpha, max atom move = 1 4.40831e-06 Iterations, force evaluations = 193 386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30725 | 0.30725 | 0.30725 | 0.0 | 89.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079076 | 0.0079076 | 0.0079076 | 0.0 | 2.30 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.01 Modify | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.07 Other | | 0.02842 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5667 ave 5667 max 5667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27972 ave 27972 max 27972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27972 Ave neighs/atom = 241.138 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 : 32476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32476 -515.73233 -515.73233 -16.238398 33.582355 -62.064593 -20.232957 -515.73233 0 32500 -515.73234 -515.73234 0.64949726 -0.90289968 0.70097277 2.1504187 -515.73234 0 32600 -515.73234 -515.73234 -0.19841132 -0.47711209 0.017066123 -0.135188 -515.73234 0 32700 -515.73234 -515.73234 -0.00055244995 -0.0015695137 0.0010770995 -0.0011649357 -515.73234 0 32746 -515.73234 -515.73234 -0.00016090382 -0.0001554417 -0.00016997063 -0.00015729914 -515.73234 0 Loop time of 0.449346 on 1 procs for 270 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 = -515.732334523 -515.732340834 -515.732340834 Force two-norm initial, final = 0.0593601 2.99944e-07 Force max component initial, final = 0.0490256 1.34263e-07 Final line search alpha, max atom move = 1 1.34263e-07 Iterations, force evaluations = 270 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40321 | 0.40321 | 0.40321 | 0.0 | 89.73 Neigh | 0.0012879 | 0.0012879 | 0.0012879 | 0.0 | 0.29 Comm | 0.010918 | 0.010918 | 0.010918 | 0.0 | 2.43 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.07 Other | | 0.03356 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5667 ave 5667 max 5667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27988 ave 27988 max 27988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27988 Ave neighs/atom = 241.276 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32746 -515.73887 -515.73887 -16.414749 37.067975 -64.328441 -21.983781 -515.73887 0 32800 -515.73888 -515.73888 -0.95851984 0.69727254 -2.0253539 -1.5474782 -515.73888 0 32837 -515.73888 -515.73888 0.00018034323 -0.008610774 0.069462242 -0.060310438 -515.73888 0 Loop time of 0.166188 on 1 procs for 91 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 = -515.738869112 -515.738875828 -515.738875828 Force two-norm initial, final = 0.0625142 9.48268e-05 Force max component initial, final = 0.0508132 5.48691e-05 Final line search alpha, max atom move = 1 5.48691e-05 Iterations, force evaluations = 91 182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14915 | 0.14915 | 0.14915 | 0.0 | 89.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0042048 | 0.0042048 | 0.0042048 | 0.0 | 2.53 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.03 Modify | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.08 Other | | 0.01265 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5667 ave 5667 max 5667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27988 ave 27988 max 27988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27988 Ave neighs/atom = 241.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32837 -515.74562 -515.74562 -16.526416 40.532347 -66.46015 -23.651444 -515.74562 0 32900 -515.74562 -515.74562 0.053911321 0.083577876 0.046428924 0.031727163 -515.74562 0 33000 -515.74562 -515.74562 0.040865876 0.011195947 0.054232197 0.057169483 -515.74562 0 33100 -515.74562 -515.74562 0.010595715 0.012126891 0.015660138 0.004000115 -515.74562 0 33200 -515.74562 -515.74562 0.00024448587 0.023875843 -0.041405972 0.018263587 -515.74562 0 33300 -515.74562 -515.74562 1.2780416e-06 3.3340736e-05 -3.7172648e-05 7.6660365e-06 -515.74562 0 33364 -515.74562 -515.74562 1.6342866e-08 -1.2344614e-08 4.8179223e-08 1.3193988e-08 -515.74562 0 Loop time of 0.910192 on 1 procs for 527 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 = -515.745616535 -515.745623636 -515.745623636 Force two-norm initial, final = 0.0655891 9.81271e-11 Force max component initial, final = 0.0524965 3.8057e-11 Final line search alpha, max atom move = 1 3.8057e-11 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81657 | 0.81657 | 0.81657 | 0.0 | 89.71 Neigh | 0.0013421 | 0.0013421 | 0.0013421 | 0.0 | 0.15 Comm | 0.021672 | 0.021672 | 0.021672 | 0.0 | 2.38 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.07 Other | | 0.06981 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5667 ave 5667 max 5667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27990 ave 27990 max 27990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27990 Ave neighs/atom = 241.293 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 : 33364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33364 -515.75255 -515.75255 -16.577077 43.989487 -68.669708 -25.051011 -515.75255 0 33400 -515.75256 -515.75256 1.9998995 3.185094 1.017596 1.7970084 -515.75256 0 33500 -515.75256 -515.75256 0.0010659243 -0.019402987 0.023988784 -0.0013880245 -515.75256 0 33600 -515.75256 -515.75256 4.3089547e-05 4.3068113e-05 5.6366441e-05 2.9834087e-05 -515.75256 0 33700 -515.75256 -515.75256 5.0313004e-09 -4.6032856e-07 -3.48761e-07 8.2418346e-07 -515.75256 0 33800 -515.75256 -515.75256 4.6704134e-09 -1.7353414e-08 3.7606841e-08 -6.2421868e-09 -515.75256 0 33841 -515.75256 -515.75256 -2.1165352e-08 -1.8277088e-08 -2.6271372e-08 -1.8947595e-08 -515.75256 0 Loop time of 0.835951 on 1 procs for 477 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 = -515.752550744 -515.752558189 -515.752558189 Force two-norm initial, final = 0.0686824 3.44987e-11 Force max component initial, final = 0.0542411 2.07516e-11 Final line search alpha, max atom move = 1 2.07516e-11 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74916 | 0.74916 | 0.74916 | 0.0 | 89.62 Neigh | 0.0027678 | 0.0027678 | 0.0027678 | 0.0 | 0.33 Comm | 0.019924 | 0.019924 | 0.019924 | 0.0 | 2.38 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00057077 | 0.00057077 | 0.00057077 | 0.0 | 0.07 Other | | 0.06341 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5667 ave 5667 max 5667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27990 ave 27990 max 27990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27990 Ave neighs/atom = 241.293 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 : 33841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33841 -515.75964 -515.75964 -16.567622 47.404764 -70.747727 -26.359903 -515.75964 0 33900 -515.75965 -515.75965 -0.099222515 -0.10865087 -0.029155041 -0.15986164 -515.75965 0 34000 -515.75965 -515.75965 -0.050333272 -0.032056132 -0.027078698 -0.091864985 -515.75965 0 34100 -515.75965 -515.75965 2.1397696e-05 0.002311429 -0.0025005221 0.0002532862 -515.75965 0 34130 -515.75965 -515.75965 0.00013556415 -5.8174034e-05 0.00027301431 0.00019185217 -515.75965 0 Loop time of 0.49711 on 1 procs for 289 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 = -515.759644287 -515.759652041 -515.759652041 Force two-norm initial, final = 0.0716762 4.01084e-07 Force max component initial, final = 0.0558818 2.1565e-07 Final line search alpha, max atom move = 1 2.1565e-07 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4461 | 0.4461 | 0.4461 | 0.0 | 89.74 Neigh | 0.0010881 | 0.0010881 | 0.0010881 | 0.0 | 0.22 Comm | 0.011575 | 0.011575 | 0.011575 | 0.0 | 2.33 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.07 Other | | 0.03794 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27990 ave 27990 max 27990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27990 Ave neighs/atom = 241.293 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 : 34130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34130 -515.76687 -515.76687 -16.494451 50.77843 -72.758866 -27.502916 -515.76687 0 34200 -515.76688 -515.76688 0.47204895 0.73899183 0.00019969052 0.67695533 -515.76688 0 34300 -515.76688 -515.76688 0.0021669569 0.054555822 -0.21530959 0.16725463 -515.76688 0 34400 -515.76688 -515.76688 -0.089207276 -0.042593989 -0.2626134 0.037585561 -515.76688 0 34487 -515.76688 -515.76688 -4.9680829e-05 -3.7088498e-05 0.0006074279 -0.00071938189 -515.76688 0 Loop time of 0.596214 on 1 procs for 357 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.766868369 -515.766876388 -515.766876388 Force two-norm initial, final = 0.0745924 3.74346e-06 Force max component initial, final = 0.0574697 8.10825e-07 Final line search alpha, max atom move = 1 8.10825e-07 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53538 | 0.53538 | 0.53538 | 0.0 | 89.80 Neigh | 0.001054 | 0.001054 | 0.001054 | 0.0 | 0.18 Comm | 0.014075 | 0.014075 | 0.014075 | 0.0 | 2.36 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.0003984 | 0.0003984 | 0.0003984 | 0.0 | 0.07 Other | | 0.04522 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27982 ave 27982 max 27982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27982 Ave neighs/atom = 241.224 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 : 34487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34487 -515.77419 -515.77419 -16.35999 54.098987 -74.699817 -28.479138 -515.77419 0 34500 -515.7742 -515.7742 2.2831459 2.995774 3.120407 0.73325683 -515.7742 0 34600 -515.7742 -515.7742 0.55549932 0.07991367 -0.22525832 1.8118426 -515.7742 0 34700 -515.7742 -515.7742 -0.014030584 -0.28151712 -0.067655046 0.30708041 -515.7742 0 34800 -515.7742 -515.7742 -0.0097578627 0.038452278 -0.017638574 -0.050087292 -515.7742 0 34813 -515.7742 -515.7742 0.04973502 0.067907102 0.074260439 0.0070375193 -515.7742 0 Loop time of 0.570614 on 1 procs for 326 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 = -515.774192895 -515.774201129 -515.774201129 Force two-norm initial, final = 0.0774213 9.63646e-05 Force max component initial, final = 0.0590021 5.8656e-05 Final line search alpha, max atom move = 1 5.8656e-05 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51302 | 0.51302 | 0.51302 | 0.0 | 89.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01345 | 0.01345 | 0.01345 | 0.0 | 2.36 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00037646 | 0.00037646 | 0.00037646 | 0.0 | 0.07 Other | | 0.04367 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27998 ave 27998 max 27998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27998 Ave neighs/atom = 241.362 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 : 34813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34813 -515.78159 -515.78159 -16.111608 57.424823 -76.492456 -29.267192 -515.78159 0 34900 -515.78159 -515.78159 -0.91510809 -1.5821019 -1.1971463 0.033923887 -515.78159 0 35000 -515.78159 -515.78159 -0.4768369 -0.93746936 -0.30875982 -0.18428151 -515.78159 0 35100 -515.78159 -515.78159 -0.17331661 -0.033679846 -0.0047376294 -0.48153234 -515.78159 0 35200 -515.78159 -515.78159 0.00045255848 -0.0092412419 -0.0058334924 0.01643241 -515.78159 0 35267 -515.78159 -515.78159 0.00058557539 0.00065334808 0.00021628693 0.00088709117 -515.78159 0 Loop time of 0.764677 on 1 procs for 454 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.781586497 -515.781594914 -515.781594914 Force two-norm initial, final = 0.0801365 1.43677e-06 Force max component initial, final = 0.0604172 7.00664e-07 Final line search alpha, max atom move = 1 7.00664e-07 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68745 | 0.68745 | 0.68745 | 0.0 | 89.90 Neigh | 0.0012138 | 0.0012138 | 0.0012138 | 0.0 | 0.16 Comm | 0.018009 | 0.018009 | 0.018009 | 0.0 | 2.36 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 0.06 Other | | 0.05744 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27998 ave 27998 max 27998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27998 Ave neighs/atom = 241.362 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 : 35267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35267 -515.78902 -515.78902 -15.90344 60.54225 -78.358641 -29.893929 -515.78902 0 35300 -515.78902 -515.78902 -0.0041879673 1.1374073 0.00024237502 -1.1502136 -515.78902 0 35400 -515.78903 -515.78903 0.1404165 0.20707965 0.28704895 -0.072879093 -515.78903 0 35500 -515.78903 -515.78903 -0.0078407593 0.15678964 -0.085235327 -0.095076587 -515.78903 0 35549 -515.78903 -515.78903 0.020718022 0.040123174 0.012937827 0.0090930654 -515.78903 0 Loop time of 0.492099 on 1 procs for 282 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 = -515.789016686 -515.7890252 -515.7890252 Force two-norm initial, final = 0.0827764 4.62713e-05 Force max component initial, final = 0.0618905 3.16894e-05 Final line search alpha, max atom move = 1 3.16894e-05 Iterations, force evaluations = 282 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4384 | 0.4384 | 0.4384 | 0.0 | 89.09 Neigh | 0.0045128 | 0.0045128 | 0.0045128 | 0.0 | 0.92 Comm | 0.012473 | 0.012473 | 0.012473 | 0.0 | 2.53 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.06 Other | | 0.03632 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27990 ave 27990 max 27990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27990 Ave neighs/atom = 241.293 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 : 35549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35549 -515.79645 -515.79645 -15.564285 63.681934 -80.05649 -30.3183 -515.79645 0 35600 -515.79646 -515.79646 0.23534751 1.6076238 -0.52551304 -0.37606824 -515.79646 0 35700 -515.79646 -515.79646 -0.037024457 -0.016193836 -0.056101507 -0.038778026 -515.79646 0 35800 -515.79646 -515.79646 -0.0038494518 -0.0077589256 0.00087132229 -0.0046607521 -515.79646 0 35865 -515.79646 -515.79646 4.3988772e-05 0.0001606363 -4.0110919e-05 1.1440934e-05 -515.79646 0 Loop time of 0.537191 on 1 procs for 316 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 = -515.796449751 -515.796458323 -515.796458323 Force two-norm initial, final = 0.0852934 2.57846e-07 Force max component initial, final = 0.0632308 1.26869e-07 Final line search alpha, max atom move = 1 1.26869e-07 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48229 | 0.48229 | 0.48229 | 0.0 | 89.78 Neigh | 0.0021596 | 0.0021596 | 0.0021596 | 0.0 | 0.40 Comm | 0.012808 | 0.012808 | 0.012808 | 0.0 | 2.38 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.08 Other | | 0.03944 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28004 ave 28004 max 28004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28004 Ave neighs/atom = 241.414 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35865 -515.80385 -515.80385 -15.206698 66.646288 -81.697096 -30.569287 -515.80385 0 35900 -515.80386 -515.80386 1.3425305 1.0982228 0.30234388 2.6270249 -515.80386 0 36000 -515.80386 -515.80386 -0.090980325 0.65892997 -0.38029106 -0.55157989 -515.80386 0 36100 -515.80386 -515.80386 -0.066169363 -0.047157695 -0.0056972526 -0.14565314 -515.80386 0 36154 -515.80386 -515.80386 0.093448043 0.065385258 0.062116351 0.15284252 -515.80386 0 Loop time of 0.501079 on 1 procs for 289 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 = -515.80385099 -515.803859563 -515.803859563 Force two-norm initial, final = 0.0876688 0.000148786 Force max component initial, final = 0.0645258 0.000120718 Final line search alpha, max atom move = 1 0.000120718 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44689 | 0.44689 | 0.44689 | 0.0 | 89.18 Neigh | 0.0028253 | 0.0028253 | 0.0028253 | 0.0 | 0.56 Comm | 0.012209 | 0.012209 | 0.012209 | 0.0 | 2.44 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.06 Other | | 0.03877 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28004 ave 28004 max 28004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28004 Ave neighs/atom = 241.414 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36154 -515.81118 -515.81118 -14.676254 69.609848 -83.174996 -30.463616 -515.81118 0 36200 -515.81119 -515.81119 0.56791966 1.756277 -1.3774484 1.3249304 -515.81119 0 36300 -515.81119 -515.81119 0.080913721 0.16995646 0.0089109215 0.063873778 -515.81119 0 36400 -515.81119 -515.81119 0.064532856 -0.24445113 0.31729128 0.12075841 -515.81119 0 36500 -515.81119 -515.81119 0.00017504047 0.001490615 -0.0012737677 0.00030827414 -515.81119 0 36600 -515.81119 -515.81119 2.7743545e-06 2.4731939e-06 2.9253755e-06 2.9244941e-06 -515.81119 0 36700 -515.81119 -515.81119 1.3412761e-08 1.576458e-08 -1.872665e-08 4.3200355e-08 -515.81119 0 36726 -515.81119 -515.81119 -2.2189452e-09 -4.7110023e-09 -6.32988e-09 4.3840465e-09 -515.81119 0 Loop time of 0.948071 on 1 procs for 572 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 = -515.811184704 -515.811193227 -515.811193227 Force two-norm initial, final = 0.0898842 9.91829e-12 Force max component initial, final = 0.0656923 4.99951e-12 Final line search alpha, max atom move = 1 4.99951e-12 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85201 | 0.85201 | 0.85201 | 0.0 | 89.87 Neigh | 0.0016859 | 0.0016859 | 0.0016859 | 0.0 | 0.18 Comm | 0.022441 | 0.022441 | 0.022441 | 0.0 | 2.37 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.07 Other | | 0.07115 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28020 ave 28020 max 28020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28020 Ave neighs/atom = 241.552 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36726 -515.81841 -515.81841 -14.277187 72.325574 -84.688578 -30.468557 -515.81841 0 36800 -515.81842 -515.81842 0.078009465 0.75774113 1.0910539 -1.6147667 -515.81842 0 36900 -515.81842 -515.81842 -0.30197262 -0.33155442 -0.4440897 -0.13027375 -515.81842 0 37000 -515.81842 -515.81842 -0.022550039 -0.021167229 -0.017275383 -0.029207506 -515.81842 0 37079 -515.81842 -515.81842 1.3715523e-05 0.001098757 -0.00052151174 -0.00053609874 -515.81842 0 Loop time of 0.620534 on 1 procs for 353 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 = -515.81841431 -515.818422719 -515.818422719 Force two-norm initial, final = 0.0920355 1.05769e-06 Force max component initial, final = 0.066887 8.67756e-07 Final line search alpha, max atom move = 1 8.67756e-07 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55455 | 0.55455 | 0.55455 | 0.0 | 89.37 Neigh | 0.0034781 | 0.0034781 | 0.0034781 | 0.0 | 0.56 Comm | 0.014699 | 0.014699 | 0.014699 | 0.0 | 2.37 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.06 Other | | 0.04736 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28035 ave 28035 max 28035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28035 Ave neighs/atom = 241.681 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 : 37079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37079 -515.8255 -515.8255 -13.728825 74.9792 -86.045948 -30.119725 -515.8255 0 37100 -515.82551 -515.82551 0.59982036 -6.5655851 3.8025046 4.5625416 -515.82551 0 37200 -515.82551 -515.82551 -0.1890424 -0.45072301 -0.65017523 0.53377103 -515.82551 0 37300 -515.82551 -515.82551 0.016341153 0.25308239 0.0026724118 -0.20673134 -515.82551 0 37400 -515.82551 -515.82551 -0.00035550962 -0.025606454 0.016423942 0.0081159827 -515.82551 0 37500 -515.82551 -515.82551 0.0020407014 0.0022008193 0.0022636721 0.0016576128 -515.82551 0 37584 -515.82551 -515.82551 3.1603062e-07 3.3597765e-07 2.8542308e-07 3.2669115e-07 -515.82551 0 Loop time of 0.855022 on 1 procs for 505 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 = -515.825502394 -515.825510639 -515.825510639 Force two-norm initial, final = 0.0940048 5.69779e-10 Force max component initial, final = 0.0679583 2.65339e-10 Final line search alpha, max atom move = 1 2.65339e-10 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76948 | 0.76948 | 0.76948 | 0.0 | 90.00 Neigh | 0.001044 | 0.001044 | 0.001044 | 0.0 | 0.12 Comm | 0.019906 | 0.019906 | 0.019906 | 0.0 | 2.33 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.07 Other | | 0.06388 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28035 ave 28035 max 28035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28035 Ave neighs/atom = 241.681 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 : 37584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37584 -515.83241 -515.83241 -13.126939 77.492919 -87.306748 -29.566988 -515.83241 0 37600 -515.83242 -515.83242 0.83520637 1.4541566 0.54539834 0.50606418 -515.83242 0 37700 -515.83242 -515.83242 0.021112401 -0.21202261 0.005081193 0.27027862 -515.83242 0 37800 -515.83242 -515.83242 8.3817308e-05 8.558303e-05 0.00010729494 5.8573951e-05 -515.83242 0 37831 -515.83242 -515.83242 -1.3443005e-05 -0.00012222354 -0.00011335801 0.00019525253 -515.83242 0 Loop time of 0.442048 on 1 procs for 247 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.832410842 -515.832418871 -515.832418871 Force two-norm initial, final = 0.0958221 2.03615e-07 Force max component initial, final = 0.0689533 1.54207e-07 Final line search alpha, max atom move = 1 1.54207e-07 Iterations, force evaluations = 247 494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3939 | 0.3939 | 0.3939 | 0.0 | 89.11 Neigh | 0.0032067 | 0.0032067 | 0.0032067 | 0.0 | 0.73 Comm | 0.010625 | 0.010625 | 0.010625 | 0.0 | 2.40 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.02 Modify | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.07 Other | | 0.03394 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28035 ave 28035 max 28035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28035 Ave neighs/atom = 241.681 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 : 37831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37831 -515.8391 -515.8391 -12.476224 79.856962 -88.468603 -28.817031 -515.8391 0 37900 -515.83911 -515.83911 -0.067178262 0.033824967 -0.11219361 -0.12316615 -515.83911 0 38000 -515.83911 -515.83911 -0.002140229 -0.025328001 -0.066077882 0.084985196 -515.83911 0 38096 -515.83911 -515.83911 -0.0014301249 0.0025555025 -0.0028057664 -0.0040401107 -515.83911 0 Loop time of 0.447196 on 1 procs for 265 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.839100911 -515.83910868 -515.83910868 Force two-norm initial, final = 0.0974848 4.71101e-06 Force max component initial, final = 0.0698702 3.19078e-06 Final line search alpha, max atom move = 1 3.19078e-06 Iterations, force evaluations = 265 530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39963 | 0.39963 | 0.39963 | 0.0 | 89.36 Neigh | 0.0030928 | 0.0030928 | 0.0030928 | 0.0 | 0.69 Comm | 0.010753 | 0.010753 | 0.010753 | 0.0 | 2.40 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.01 Modify | 0.00032258 | 0.00032258 | 0.00032258 | 0.0 | 0.07 Other | | 0.03334 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28035 ave 28035 max 28035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28035 Ave neighs/atom = 241.681 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 : 38096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38096 -515.84553 -515.84553 -11.776703 82.065322 -89.530868 -27.864562 -515.84553 0 38100 -515.84554 -515.84554 27.553561 11.409229 20.143126 51.108328 -515.84554 0 38200 -515.84554 -515.84554 0.082976911 -0.060023988 0.087081894 0.22187283 -515.84554 0 38300 -515.84554 -515.84554 0.2772565 0.35330981 0.16618906 0.31227063 -515.84554 0 38400 -515.84554 -515.84554 0.024394951 0.025935399 -0.0053147709 0.052564225 -515.84554 0 38500 -515.84554 -515.84554 5.5442343e-06 -0.0098915267 0.0042966815 0.0056114779 -515.84554 0 38600 -515.84554 -515.84554 7.4920127e-06 8.5614087e-06 1.0277138e-05 3.6374915e-06 -515.84554 0 38700 -515.84554 -515.84554 -3.5157921e-08 -4.0570249e-08 1.0798915e-08 -7.5702429e-08 -515.84554 0 38757 -515.84554 -515.84554 -2.8447148e-08 -5.0254262e-08 -3.7984735e-08 2.8975529e-09 -515.84554 0 Loop time of 1.09231 on 1 procs for 661 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 = -515.845533348 -515.845540814 -515.845540814 Force two-norm initial, final = 0.0989909 5.38355e-11 Force max component initial, final = 0.0707085 3.96871e-11 Final line search alpha, max atom move = 1 3.96871e-11 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98314 | 0.98314 | 0.98314 | 0.0 | 90.01 Neigh | 0.0021298 | 0.0021298 | 0.0021298 | 0.0 | 0.19 Comm | 0.026259 | 0.026259 | 0.026259 | 0.0 | 2.40 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00076532 | 0.00076532 | 0.00076532 | 0.0 | 0.07 Other | | 0.07985 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28035 ave 28035 max 28035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28035 Ave neighs/atom = 241.681 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 : 38757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38757 -515.85167 -515.85167 -11.027978 84.098578 -90.481474 -26.701039 -515.85167 0 38800 -515.85168 -515.85168 -2.5504135 -1.0694382 -3.8378782 -2.7439242 -515.85168 0 38900 -515.85168 -515.85168 0.0015814817 -0.0027158181 0.01570094 -0.0082406764 -515.85168 0 39000 -515.85168 -515.85168 0.0044160049 -0.0029275838 0.0086398272 0.0075357713 -515.85168 0 39100 -515.85168 -515.85168 -0.00032491604 -0.00031671625 -0.00020856658 -0.00044946529 -515.85168 0 39200 -515.85168 -515.85168 6.989173e-07 8.9880263e-07 1.0465028e-06 1.5144646e-07 -515.85168 0 39227 -515.85168 -515.85168 1.6406313e-08 2.0912835e-08 2.0967717e-08 7.3383869e-09 -515.85168 0 Loop time of 0.831322 on 1 procs for 470 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 = -515.851668488 -515.851675614 -515.851675614 Force two-norm initial, final = 0.100325 4.24114e-11 Force max component initial, final = 0.0714585 1.656e-11 Final line search alpha, max atom move = 1 1.656e-11 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74297 | 0.74297 | 0.74297 | 0.0 | 89.37 Neigh | 0.004699 | 0.004699 | 0.004699 | 0.0 | 0.57 Comm | 0.019624 | 0.019624 | 0.019624 | 0.0 | 2.36 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.06 Other | | 0.06338 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28035 ave 28035 max 28035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28035 Ave neighs/atom = 241.681 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 : 39227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39227 -515.85747 -515.85747 -10.238258 85.955871 -91.32876 -25.341885 -515.85747 0 39300 -515.85747 -515.85747 0.21172256 0.08694262 -0.075613428 0.62383848 -515.85747 0 39400 -515.85747 -515.85747 -0.04631707 -0.04630406 0.0038725782 -0.096519728 -515.85747 0 39433 -515.85747 -515.85747 0.00016976671 -0.0074831294 0.0043647437 0.0036276859 -515.85747 0 Loop time of 0.362367 on 1 procs for 206 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 = -515.857466365 -515.857473122 -515.857473122 Force two-norm initial, final = 0.101498 8.75363e-06 Force max component initial, final = 0.0721271 5.90951e-06 Final line search alpha, max atom move = 1 5.90951e-06 Iterations, force evaluations = 206 412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32179 | 0.32179 | 0.32179 | 0.0 | 88.80 Neigh | 0.0043402 | 0.0043402 | 0.0043402 | 0.0 | 1.20 Comm | 0.0087221 | 0.0087221 | 0.0087221 | 0.0 | 2.41 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.06 Other | | 0.02723 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28035 ave 28035 max 28035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28035 Ave neighs/atom = 241.681 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 : 39433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39433 -515.86289 -515.86289 -9.4051574 87.619123 -92.059169 -23.775426 -515.86289 0 39500 -515.86289 -515.86289 0.068680163 0.035937479 0.24853932 -0.078436314 -515.86289 0 39600 -515.86289 -515.86289 -0.27994219 -0.38508517 -0.39921439 -0.055527018 -515.86289 0 39700 -515.86289 -515.86289 0.03228314 0.019185185 0.054074926 0.023589309 -515.86289 0 39800 -515.86289 -515.86289 0.0020112282 0.013812351 -0.015211297 0.0074326313 -515.86289 0 39882 -515.86289 -515.86289 3.8974651e-05 2.7721992e-05 3.1405557e-05 5.7796405e-05 -515.86289 0 Loop time of 0.798784 on 1 procs for 449 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 = -515.862886832 -515.8628932 -515.8628932 Force two-norm initial, final = 0.102494 5.82427e-08 Force max component initial, final = 0.0727033 4.56445e-08 Final line search alpha, max atom move = 1 4.56445e-08 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7134 | 0.7134 | 0.7134 | 0.0 | 89.31 Neigh | 0.0044582 | 0.0044582 | 0.0044582 | 0.0 | 0.56 Comm | 0.018971 | 0.018971 | 0.018971 | 0.0 | 2.38 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.06 Other | | 0.06134 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5640 ave 5640 max 5640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28027 ave 28027 max 28027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28027 Ave neighs/atom = 241.612 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 : 39882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39882 -515.86789 -515.86789 -8.5350453 89.101611 -92.687435 -22.019311 -515.86789 0 39900 -515.8679 -515.8679 1.7024518 2.415318 1.740211 0.95182642 -515.8679 0 40000 -515.8679 -515.8679 0.063371126 -0.061803892 0.088021457 0.16389581 -515.8679 0 40100 -515.8679 -515.8679 0.094363419 0.0096296461 0.12619092 0.14726969 -515.8679 0 40200 -515.8679 -515.8679 0.0068524561 0.010622908 -0.0062498815 0.016184341 -515.8679 0 40300 -515.8679 -515.8679 3.1914989e-05 3.2929083e-05 1.4335273e-05 4.848061e-05 -515.8679 0 40400 -515.8679 -515.8679 -4.7410521e-07 -9.6660329e-07 -9.5850856e-07 5.0279621e-07 -515.8679 0 40456 -515.8679 -515.8679 9.6095782e-09 2.0411935e-08 3.4863427e-09 4.9304569e-09 -515.8679 0 Loop time of 1.0029 on 1 procs for 574 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 = -515.86788968 -515.867895644 -515.867895644 Force two-norm initial, final = 0.103336 1.85755e-11 Force max component initial, final = 0.0731989 1.61193e-11 Final line search alpha, max atom move = 1 1.61193e-11 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89799 | 0.89799 | 0.89799 | 0.0 | 89.54 Neigh | 0.0047503 | 0.0047503 | 0.0047503 | 0.0 | 0.47 Comm | 0.023628 | 0.023628 | 0.023628 | 0.0 | 2.36 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.06 Other | | 0.07574 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5640 ave 5640 max 5640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28011 ave 28011 max 28011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28011 Ave neighs/atom = 241.474 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 : 40456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40456 -515.87243 -515.87243 -7.6287465 90.373272 -93.19583 -20.063682 -515.87243 0 40500 -515.87244 -515.87244 -0.028381137 -0.035725217 -0.15682959 0.10741139 -515.87244 0 40600 -515.87244 -515.87244 0.0084816469 0.053720272 -0.036150647 0.0078753161 -515.87244 0 40666 -515.87244 -515.87244 0.00012330117 0.00022076776 5.0889287e-05 9.8246466e-05 -515.87244 0 Loop time of 0.394945 on 1 procs for 210 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 = -515.872434754 -515.872440311 -515.872440311 Force two-norm initial, final = 0.104002 5.61325e-07 Force max component initial, final = 0.0735999 1.74339e-07 Final line search alpha, max atom move = 1 1.74339e-07 Iterations, force evaluations = 210 420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35146 | 0.35146 | 0.35146 | 0.0 | 88.99 Neigh | 0.003407 | 0.003407 | 0.003407 | 0.0 | 0.86 Comm | 0.0093858 | 0.0093858 | 0.0093858 | 0.0 | 2.38 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.01 Modify | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.07 Other | | 0.03039 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5640 ave 5640 max 5640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28011 ave 28011 max 28011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28011 Ave neighs/atom = 241.474 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 : 40666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40666 -515.87648 -515.87648 -6.6881483 91.435811 -93.586863 -17.913393 -515.87648 0 40700 -515.87649 -515.87649 -0.12333505 0.022531454 -0.0057177339 -0.38681887 -515.87649 0 40800 -515.87649 -515.87649 -0.0012019733 -0.0097044878 0.010234012 -0.0041354438 -515.87649 0 40900 -515.87649 -515.87649 -9.0021838e-06 -7.0410196e-05 6.2976943e-06 3.710595e-05 -515.87649 0 41000 -515.87649 -515.87649 -3.2154899e-07 -1.2767261e-06 -2.9773514e-06 3.2894306e-06 -515.87649 0 41100 -515.87649 -515.87649 -5.0133193e-08 -1.2125482e-08 -2.3714664e-08 -1.1455943e-07 -515.87649 0 41200 -515.87649 -515.87649 -2.0340714e-10 1.4634291e-08 -8.1943494e-09 -7.0501633e-09 -515.87649 0 41258 -515.87649 -515.87649 -4.1719038e-09 -2.5907916e-09 -3.8752373e-09 -6.0496826e-09 -515.87649 0 Loop time of 1.00593 on 1 procs for 592 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 = -515.876482083 -515.876487241 -515.876487241 Force two-norm initial, final = 0.1045 7.03393e-12 Force max component initial, final = 0.0739083 4.77762e-12 Final line search alpha, max atom move = 1 4.77762e-12 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90262 | 0.90262 | 0.90262 | 0.0 | 89.73 Neigh | 0.0024488 | 0.0024488 | 0.0024488 | 0.0 | 0.24 Comm | 0.024104 | 0.024104 | 0.024104 | 0.0 | 2.40 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.06 Other | | 0.076 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28012 ave 28012 max 28012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28012 Ave neighs/atom = 241.483 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 : 41258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41258 -515.87999 -515.87999 -5.7166332 92.282244 -93.859333 -15.57281 -515.87999 0 41300 -515.88 -515.88 0.26027917 0.18411353 0.30057574 0.29614824 -515.88 0 41400 -515.88 -515.88 0.0077599981 0.0066624235 -0.00041449233 0.017032063 -515.88 0 41500 -515.88 -515.88 0.00010759999 4.0047482e-05 0.00018192158 0.0001008309 -515.88 0 41600 -515.88 -515.88 6.4950757e-06 -1.5203317e-06 3.3149494e-05 -1.2143935e-05 -515.88 0 41620 -515.88 -515.88 3.9326882e-07 2.1596949e-05 -4.3519505e-06 -1.6065192e-05 -515.88 0 Loop time of 0.587369 on 1 procs for 362 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 = -515.879992008 -515.879996784 -515.879996784 Force two-norm initial, final = 0.104831 2.47707e-08 Force max component initial, final = 0.0741231 1.70548e-08 Final line search alpha, max atom move = 1 1.70548e-08 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52523 | 0.52523 | 0.52523 | 0.0 | 89.42 Neigh | 0.0028024 | 0.0028024 | 0.0028024 | 0.0 | 0.48 Comm | 0.01437 | 0.01437 | 0.01437 | 0.0 | 2.45 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.0003736 | 0.0003736 | 0.0003736 | 0.0 | 0.06 Other | | 0.0445 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28012 ave 28012 max 28012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28012 Ave neighs/atom = 241.483 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 : 41620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41620 -515.88293 -515.88293 -4.7167718 92.908304 -94.010937 -13.047683 -515.88293 0 41700 -515.88293 -515.88293 0.044205186 0.024540068 0.030125256 0.077950232 -515.88293 0 41713 -515.88293 -515.88293 0.028180944 -0.00025063603 0.013889232 0.070904236 -515.88293 0 Loop time of 0.162911 on 1 procs for 93 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 = -515.882925308 -515.882929728 -515.882929728 Force two-norm initial, final = 0.105001 9.24645e-05 Force max component initial, final = 0.0742424 5.59947e-05 Final line search alpha, max atom move = 1 5.59947e-05 Iterations, force evaluations = 93 186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14658 | 0.14658 | 0.14658 | 0.0 | 89.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0041318 | 0.0041318 | 0.0041318 | 0.0 | 2.54 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.01 Modify | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.07 Other | | 0.01206 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5640 ave 5640 max 5640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28012 ave 28012 max 28012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28012 Ave neighs/atom = 241.483 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 : 41713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41713 -515.88524 -515.88524 -3.6622824 93.310615 -94.028977 -10.268485 -515.88524 0 41800 -515.88525 -515.88525 0.027137233 -0.088475499 0.64613951 -0.47625232 -515.88525 0 41806 -515.88525 -515.88525 0.0063265504 0.041657011 -0.018813798 -0.0038635619 -515.88525 0 Loop time of 0.152031 on 1 procs for 93 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 = -515.885243337 -515.885247441 -515.885247441 Force two-norm initial, final = 0.105003 7.71412e-05 Force max component initial, final = 0.0742564 3.28956e-05 Final line search alpha, max atom move = 1 3.28956e-05 Iterations, force evaluations = 93 186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13551 | 0.13551 | 0.13551 | 0.0 | 89.13 Neigh | 0.001502 | 0.001502 | 0.001502 | 0.0 | 0.99 Comm | 0.0037773 | 0.0037773 | 0.0037773 | 0.0 | 2.48 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.01 Modify | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.06 Other | | 0.01113 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5640 ave 5640 max 5640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28012 ave 28012 max 28012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28012 Ave neighs/atom = 241.483 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 : 41806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41806 -515.88691 -515.88691 -2.6356913 93.523069 -93.968281 -7.4618613 -515.88691 0 41900 -515.88691 -515.88691 0.052812863 0.29725281 -0.040161804 -0.098652413 -515.88691 0 42000 -515.88691 -515.88691 -0.0024576903 -0.0078263677 0.0013958053 -0.00094250854 -515.88691 0 42045 -515.88691 -515.88691 6.7038809e-05 0.00030134179 -9.8283958e-05 -1.9414095e-06 -515.88691 0 Loop time of 0.430723 on 1 procs for 239 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 = -515.886908118 -515.886911982 -515.886911982 Force two-norm initial, final = 0.10491 2.66025e-07 Force max component initial, final = 0.0742082 2.37963e-07 Final line search alpha, max atom move = 1 2.37963e-07 Iterations, force evaluations = 239 478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38449 | 0.38449 | 0.38449 | 0.0 | 89.27 Neigh | 0.001641 | 0.001641 | 0.001641 | 0.0 | 0.38 Comm | 0.010099 | 0.010099 | 0.010099 | 0.0 | 2.34 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.01 Modify | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.06 Other | | 0.03417 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5640 ave 5640 max 5640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28012 ave 28012 max 28012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28012 Ave neighs/atom = 241.483 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 : 42045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42045 -515.88788 -515.88788 -1.5720355 93.422543 -93.733483 -4.4051663 -515.88788 0 42100 -515.88789 -515.88789 -0.15002985 -0.10142234 -0.20839248 -0.14027473 -515.88789 0 42200 -515.88789 -515.88789 -0.010942716 -0.013628535 -0.0052592817 -0.013940332 -515.88789 0 42300 -515.88789 -515.88789 -6.416192e-05 0.00029843625 -0.00083039157 0.00033946956 -515.88789 0 42400 -515.88789 -515.88789 -4.6864939e-07 -6.5489402e-07 -5.3892012e-07 -2.1213405e-07 -515.88789 0 42500 -515.88789 -515.88789 7.1544582e-09 -1.7470579e-09 3.3768849e-08 -1.0558416e-08 -515.88789 0 42533 -515.88789 -515.88789 4.8191388e-09 2.2816467e-08 2.2039261e-09 -1.0562976e-08 -515.88789 0 Loop time of 0.879425 on 1 procs for 488 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 = -515.887882573 -515.887886243 -515.887886243 Force two-norm initial, final = 0.104595 2.16036e-11 Force max component initial, final = 0.0740226 1.80176e-11 Final line search alpha, max atom move = 1 1.80176e-11 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78939 | 0.78939 | 0.78939 | 0.0 | 89.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020643 | 0.020643 | 0.020643 | 0.0 | 2.35 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.06 Other | | 0.06868 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28028 ave 28028 max 28028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28028 Ave neighs/atom = 241.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42533 -515.88813 -515.88813 -0.48359345 93.130786 -93.393358 -1.1882077 -515.88813 0 42600 -515.88813 -515.88813 -0.31968863 -0.42848889 -0.62042283 0.089845821 -515.88813 0 42700 -515.88813 -515.88813 -0.0008394833 -0.0056286743 -0.00085296054 0.0039631849 -515.88813 0 42800 -515.88813 -515.88813 -0.0004159121 0.00066719295 -0.00010894347 -0.0018059858 -515.88813 0 42900 -515.88813 -515.88813 -8.3753814e-08 3.1875192e-06 -4.1512253e-06 7.1244474e-07 -515.88813 0 42975 -515.88813 -515.88813 -4.3461213e-09 1.6570381e-08 -2.8798913e-08 -8.0983218e-10 -515.88813 0 Loop time of 0.774145 on 1 procs for 442 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 = -515.888130523 -515.888134088 -515.888134088 Force two-norm initial, final = 0.104179 3.2872e-11 Force max component initial, final = 0.0737539 2.27439e-11 Final line search alpha, max atom move = 1 2.27439e-11 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69575 | 0.69575 | 0.69575 | 0.0 | 89.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018202 | 0.018202 | 0.018202 | 0.0 | 2.35 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.01 Modify | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.06 Other | | 0.05961 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28036 ave 28036 max 28036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28036 Ave neighs/atom = 241.69 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 : 42975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42975 -515.88773 -515.88773 0.64093836 -94.196959 94.224857 1.8949171 -515.88773 0 43000 -515.88773 -515.88773 -0.1329498 -0.18673153 -0.20594151 -0.0061763605 -515.88773 0 43100 -515.88773 -515.88773 -0.024224476 -0.049209897 -0.045254344 0.021790813 -515.88773 0 43200 -515.88773 -515.88773 -0.0016579856 -0.0015629503 -0.00019595215 -0.0032150542 -515.88773 0 43300 -515.88773 -515.88773 -0.00012620588 0.00012622292 -0.00032314134 -0.00018169923 -515.88773 0 43400 -515.88773 -515.88773 9.3646555e-07 3.0239623e-06 2.6370957e-06 -2.8516613e-06 -515.88773 0 43500 -515.88773 -515.88773 -3.8755446e-08 -8.7274788e-08 -3.5115729e-08 6.124178e-09 -515.88773 0 43503 -515.88773 -515.88773 5.7681913e-09 1.7544162e-08 3.4447174e-09 -3.6843053e-09 -515.88773 0 Loop time of 0.896065 on 1 procs for 528 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 = -515.887726494 -515.887730151 -515.887730151 Force two-norm initial, final = 0.105247 1.64177e-11 Force max component initial, final = 0.0744106 1.38555e-11 Final line search alpha, max atom move = 1 1.38555e-11 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80698 | 0.80698 | 0.80698 | 0.0 | 90.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020965 | 0.020965 | 0.020965 | 0.0 | 2.34 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.07 Other | | 0.06736 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5640 ave 5640 max 5640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28026 ave 28026 max 28026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28026 Ave neighs/atom = 241.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43503 -515.88651 -515.88651 1.6464283 -94.999623 94.483225 5.4556833 -515.88651 0 43600 -515.88651 -515.88651 0.0008926678 -0.0067413986 0.0077093985 0.0017100035 -515.88651 0 43671 -515.88651 -515.88651 -6.8727147e-05 0.00041049172 -0.000359292 -0.00025738116 -515.88651 0 Loop time of 0.278214 on 1 procs for 168 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 = -515.8865089 -515.886512696 -515.886512696 Force two-norm initial, final = 0.105928 1.01785e-06 Force max component initial, final = 0.0750224 3.24186e-07 Final line search alpha, max atom move = 1 3.24186e-07 Iterations, force evaluations = 168 336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25097 | 0.25097 | 0.25097 | 0.0 | 90.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0064378 | 0.0064378 | 0.0064378 | 0.0 | 2.31 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.01 Modify | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.06 Other | | 0.0206 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5640 ave 5640 max 5640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28018 ave 28018 max 28018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28018 Ave neighs/atom = 241.534 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 : 43671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43671 -515.88451 -515.88451 2.6413207 -95.566812 94.619969 8.8708056 -515.88451 0 43700 -515.88452 -515.88452 1.4131837 0.25089565 2.1934597 1.7951956 -515.88452 0 43800 -515.88452 -515.88452 -0.026800104 0.0051690739 -0.042146679 -0.043422708 -515.88452 0 43900 -515.88452 -515.88452 -0.0044414707 -0.016189231 0.0037454168 -0.00088059752 -515.88452 0 43982 -515.88452 -515.88452 4.0535979e-05 -0.00018398796 0.00045388307 -0.00014828718 -515.88452 0 Loop time of 0.537556 on 1 procs for 311 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.884513618 -515.884517636 -515.884517636 Force two-norm initial, final = 0.106488 6.42186e-07 Force max component initial, final = 0.0754704 3.58422e-07 Final line search alpha, max atom move = 1 3.58422e-07 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4822 | 0.4822 | 0.4822 | 0.0 | 89.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013866 | 0.013866 | 0.013866 | 0.0 | 2.58 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.06 Other | | 0.04106 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5640 ave 5640 max 5640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28018 ave 28018 max 28018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28018 Ave neighs/atom = 241.534 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 : 43982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43982 -515.88178 -515.88178 3.6240387 -95.898714 94.635756 12.135074 -515.88178 0 44000 -515.88178 -515.88178 -0.79421508 -0.75192647 -1.4093696 -0.22134915 -515.88178 0 44100 -515.88178 -515.88178 -0.065259346 -0.13351558 -0.047405824 -0.014856629 -515.88178 0 44200 -515.88178 -515.88178 5.1963469e-05 -3.7436931e-05 -9.4952491e-05 0.00028827983 -515.88178 0 44216 -515.88178 -515.88178 -0.00047520134 -0.00079408838 -0.00054374897 -8.7766665e-05 -515.88178 0 Loop time of 0.404358 on 1 procs for 234 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 = -515.881777654 -515.881781963 -515.881781963 Force two-norm initial, final = 0.106914 8.171e-07 Force max component initial, final = 0.0757327 6.27136e-07 Final line search alpha, max atom move = 1 6.27136e-07 Iterations, force evaluations = 234 468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36338 | 0.36338 | 0.36338 | 0.0 | 89.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095394 | 0.0095394 | 0.0095394 | 0.0 | 2.36 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.07 Other | | 0.03109 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28018 ave 28018 max 28018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28018 Ave neighs/atom = 241.534 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 : 44216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44216 -515.87834 -515.87834 4.5928318 -95.993619 94.528287 15.243827 -515.87834 0 44300 -515.87834 -515.87834 0.1145575 0.69353285 -0.7865143 0.43665396 -515.87834 0 44400 -515.87834 -515.87834 -0.028706567 -0.019200323 -0.046439196 -0.020480182 -515.87834 0 44500 -515.87834 -515.87834 -0.010070987 -0.0092176979 -0.018765279 -0.0022299846 -515.87834 0 44600 -515.87834 -515.87834 -2.412967e-06 -6.2896726e-05 -0.00012503598 0.0001806938 -515.87834 0 Loop time of 0.666458 on 1 procs for 384 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 = -515.87833896 -515.878343618 -515.878343618 Force two-norm initial, final = 0.107196 1.86629e-07 Force max component initial, final = 0.0758078 1.42697e-07 Final line search alpha, max atom move = 1 1.42697e-07 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59919 | 0.59919 | 0.59919 | 0.0 | 89.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015881 | 0.015881 | 0.015881 | 0.0 | 2.38 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.07 Other | | 0.05084 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28010 ave 28010 max 28010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28010 Ave neighs/atom = 241.466 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 : 44600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44600 -515.87424 -515.87424 5.5492887 -95.851871 94.302531 18.197206 -515.87424 0 44700 -515.87424 -515.87424 0.0031932477 -0.062697793 0.04777496 0.024502576 -515.87424 0 44800 -515.87424 -515.87424 0.00081729839 0.0011236355 0.00034849411 0.0009797656 -515.87424 0 44814 -515.87424 -515.87424 5.1122109e-05 0.00032696807 0.0001027312 -0.00027633295 -515.87424 0 Loop time of 0.357951 on 1 procs for 214 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 = -515.874236315 -515.874241368 -515.874241368 Force two-norm initial, final = 0.107327 3.90215e-07 Force max component initial, final = 0.0756961 2.58227e-07 Final line search alpha, max atom move = 1 2.58227e-07 Iterations, force evaluations = 214 428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32105 | 0.32105 | 0.32105 | 0.0 | 89.69 Neigh | 0.0015349 | 0.0015349 | 0.0015349 | 0.0 | 0.43 Comm | 0.008472 | 0.008472 | 0.008472 | 0.0 | 2.37 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.06 Other | | 0.02661 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28010 ave 28010 max 28010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28010 Ave neighs/atom = 241.466 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 : 44814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44814 -515.86951 -515.86951 6.491249 -95.473884 93.956398 20.991233 -515.86951 0 44900 -515.86951 -515.86951 -0.29726011 -0.31271498 -0.22578931 -0.35327604 -515.86951 0 45000 -515.86951 -515.86951 -0.20567707 -0.56754888 -0.047199223 -0.0022830933 -515.86951 0 45100 -515.86951 -515.86951 -0.15677685 -0.23345664 -0.14366611 -0.0932078 -515.86951 0 45200 -515.86951 -515.86951 0.011681013 0.025628581 0.070784895 -0.061370436 -515.86951 0 45300 -515.86951 -515.86951 6.996994e-06 0.00015782476 5.9084688e-05 -0.00019591847 -515.86951 0 45400 -515.86951 -515.86951 -2.1350271e-07 -7.6218428e-07 8.3995146e-07 -7.1827532e-07 -515.86951 0 45460 -515.86951 -515.86951 -6.0256629e-09 -2.5575665e-08 -1.0624845e-08 1.8123521e-08 -515.86951 0 Loop time of 1.08968 on 1 procs for 646 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.869509201 -515.869514683 -515.869514683 Force two-norm initial, final = 0.107299 3.43244e-11 Force max component initial, final = 0.0753979 2.01988e-11 Final line search alpha, max atom move = 1 2.01988e-11 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97961 | 0.97961 | 0.97961 | 0.0 | 89.90 Neigh | 0.0017772 | 0.0017772 | 0.0017772 | 0.0 | 0.16 Comm | 0.025732 | 0.025732 | 0.025732 | 0.0 | 2.36 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00075865 | 0.00075865 | 0.00075865 | 0.0 | 0.07 Other | | 0.08167 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28010 ave 28010 max 28010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28010 Ave neighs/atom = 241.466 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 : 45460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45460 -515.8642 -515.8642 7.4209524 -94.863475 93.495551 23.630781 -515.8642 0 45500 -515.8642 -515.8642 1.2362771 1.7429465 3.7080921 -1.7422072 -515.8642 0 45600 -515.8642 -515.8642 0.00044672046 0.045992612 -0.026713831 -0.017938619 -515.8642 0 45700 -515.8642 -515.8642 1.2824837e-05 -4.579099e-06 6.9841535e-05 -2.6787924e-05 -515.8642 0 45781 -515.8642 -515.8642 -6.6018492e-07 -1.7170272e-06 -4.4458456e-07 1.8105698e-07 -515.8642 0 Loop time of 0.532017 on 1 procs for 321 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 = -515.864197673 -515.86420361 -515.86420361 Force two-norm initial, final = 0.107109 1.42851e-09 Force max component initial, final = 0.0749162 1.35605e-09 Final line search alpha, max atom move = 1 1.35605e-09 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47873 | 0.47873 | 0.47873 | 0.0 | 89.98 Neigh | 0.0016959 | 0.0016959 | 0.0016959 | 0.0 | 0.32 Comm | 0.012622 | 0.012622 | 0.012622 | 0.0 | 2.37 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.01 Modify | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.07 Other | | 0.03856 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28003 ave 28003 max 28003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28003 Ave neighs/atom = 241.405 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45781 -515.85834 -515.85834 8.3339721 -94.02192 92.915427 26.10841 -515.85834 0 45800 -515.85835 -515.85835 0.093951075 -1.7366339 0.82039919 1.198088 -515.85835 0 45900 -515.85835 -515.85835 0.067208305 0.070161987 0.081596004 0.049866922 -515.85835 0 45993 -515.85835 -515.85835 -0.00027634449 0.00034114331 0.00038011248 -0.0015502892 -515.85835 0 Loop time of 0.382855 on 1 procs for 212 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 = -515.858342246 -515.85834865 -515.85834865 Force two-norm initial, final = 0.10675 1.29805e-06 Force max component initial, final = 0.074252 1.22431e-06 Final line search alpha, max atom move = 1 1.22431e-06 Iterations, force evaluations = 212 424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34319 | 0.34319 | 0.34319 | 0.0 | 89.64 Neigh | 0.0011389 | 0.0011389 | 0.0011389 | 0.0 | 0.30 Comm | 0.0091903 | 0.0091903 | 0.0091903 | 0.0 | 2.40 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.07 Other | | 0.02904 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28008 ave 28008 max 28008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28008 Ave neighs/atom = 241.448 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 : 45993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45993 -515.85198 -515.85198 9.2326705 -92.953104 92.224122 28.426993 -515.85198 0 46000 -515.85199 -515.85199 0.57432372 0.298637 -3.1563114 4.5806456 -515.85199 0 46100 -515.85199 -515.85199 -0.081882446 -0.080066345 -0.050425697 -0.1151553 -515.85199 0 46200 -515.85199 -515.85199 0.002148383 0.040605006 -0.042145649 0.0079857918 -515.85199 0 46300 -515.85199 -515.85199 0.031087565 0.012871583 0.035362807 0.045028307 -515.85199 0 46377 -515.85199 -515.85199 -0.00064335291 -0.00065037037 -0.00064200769 -0.00063768068 -515.85199 0 Loop time of 0.660495 on 1 procs for 384 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 = -515.851983766 -515.851990642 -515.851990642 Force two-norm initial, final = 0.106222 1.12719e-06 Force max component initial, final = 0.0734083 5.13648e-07 Final line search alpha, max atom move = 1 5.13648e-07 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59293 | 0.59293 | 0.59293 | 0.0 | 89.77 Neigh | 0.0021501 | 0.0021501 | 0.0021501 | 0.0 | 0.33 Comm | 0.015487 | 0.015487 | 0.015487 | 0.0 | 2.34 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.06 Other | | 0.04941 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28016 ave 28016 max 28016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28016 Ave neighs/atom = 241.517 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46377 -515.84516 -515.84516 10.115795 -91.661145 91.417972 30.590557 -515.84516 0 46400 -515.84517 -515.84517 -0.12292747 -2.5065502 -2.0991758 4.2369436 -515.84517 0 46500 -515.84517 -515.84517 -0.88757773 -1.8321 0.089501692 -0.92013493 -515.84517 0 46600 -515.84517 -515.84517 0.24292636 0.25555921 0.047776061 0.42544382 -515.84517 0 46700 -515.84517 -515.84517 -0.010649154 0.053866884 -0.089017057 0.0032027098 -515.84517 0 46800 -515.84517 -515.84517 -0.00046824247 -0.00011390618 -0.0011965232 -9.4298047e-05 -515.84517 0 46853 -515.84517 -515.84517 1.8847894e-05 1.6821697e-05 1.9542308e-05 2.0179675e-05 -515.84517 0 Loop time of 0.865829 on 1 procs for 476 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 = -515.845163295 -515.84517064 -515.84517064 Force two-norm initial, final = 0.105524 2.68827e-08 Force max component initial, final = 0.0723884 1.59366e-08 Final line search alpha, max atom move = 1 1.59366e-08 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77674 | 0.77674 | 0.77674 | 0.0 | 89.71 Neigh | 0.0016479 | 0.0016479 | 0.0016479 | 0.0 | 0.19 Comm | 0.020846 | 0.020846 | 0.020846 | 0.0 | 2.41 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.08 Other | | 0.06581 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28016 ave 28016 max 28016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28016 Ave neighs/atom = 241.517 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 : 46853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46853 -515.83792 -515.83792 10.982545 -90.150288 90.504294 32.59363 -515.83792 0 46900 -515.83793 -515.83793 -0.76535638 -1.1319889 -0.97014345 -0.19393681 -515.83793 0 47000 -515.83793 -515.83793 -0.016074356 0.14148551 -0.20018444 0.010475864 -515.83793 0 47100 -515.83793 -515.83793 -0.012114088 -0.023114007 0.0095623555 -0.022790613 -515.83793 0 47200 -515.83793 -515.83793 -0.0063087322 -0.0086761042 -0.0091619963 -0.001088096 -515.83793 0 47300 -515.83793 -515.83793 -1.1418603e-06 -1.8877065e-06 1.8443715e-07 -1.7223114e-06 -515.83793 0 47400 -515.83793 -515.83793 9.7690291e-09 1.633299e-08 1.2252345e-08 7.2175227e-10 -515.83793 0 47412 -515.83793 -515.83793 9.3830299e-09 8.0808736e-09 4.3419367e-09 1.5726279e-08 -515.83793 0 Loop time of 0.937329 on 1 procs for 559 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 = -515.837921996 -515.837929799 -515.837929799 Force two-norm initial, final = 0.104655 1.51717e-11 Force max component initial, final = 0.0714753 1.24197e-11 Final line search alpha, max atom move = 1 1.24197e-11 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84384 | 0.84384 | 0.84384 | 0.0 | 90.03 Neigh | 0.0010412 | 0.0010412 | 0.0010412 | 0.0 | 0.11 Comm | 0.021975 | 0.021975 | 0.021975 | 0.0 | 2.34 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.06 Other | | 0.06975 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28008 ave 28008 max 28008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28008 Ave neighs/atom = 241.448 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 : 47412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47412 -515.8303 -515.8303 11.831397 -88.426453 89.48047 34.440174 -515.8303 0 47500 -515.83031 -515.83031 -0.044463157 -0.042232093 -0.042709432 -0.048447947 -515.83031 0 47600 -515.83031 -515.83031 -0.0005296763 -0.00022002046 -0.00033776434 -0.0010312441 -515.83031 0 47616 -515.83031 -515.83031 -0.00010506236 -0.00017847773 -0.00014216006 5.4507108e-06 -515.83031 0 Loop time of 0.348926 on 1 procs for 204 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.830301025 -515.830309266 -515.830309266 Force two-norm initial, final = 0.103616 2.69786e-07 Force max component initial, final = 0.0706673 1.4096e-07 Final line search alpha, max atom move = 1 1.4096e-07 Iterations, force evaluations = 204 408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31388 | 0.31388 | 0.31388 | 0.0 | 89.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0086739 | 0.0086739 | 0.0086739 | 0.0 | 2.49 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.01 Modify | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.06 Other | | 0.02612 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28008 ave 28008 max 28008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28008 Ave neighs/atom = 241.448 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 : 47616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47616 -515.82234 -515.82234 12.663351 -86.495249 88.352482 36.13282 -515.82234 0 47700 -515.82235 -515.82235 0.011141974 -0.33731856 0.024266946 0.34647754 -515.82235 0 47800 -515.82235 -515.82235 -0.073144352 -0.075776617 -0.077329397 -0.06632704 -515.82235 0 47810 -515.82235 -515.82235 -0.10524731 -0.16559051 -0.069927845 -0.080223584 -515.82235 0 Loop time of 0.340022 on 1 procs for 194 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 = -515.822341409 -515.822350064 -515.822350064 Force two-norm initial, final = 0.10241 0.000158878 Force max component initial, final = 0.069777 0.000130783 Final line search alpha, max atom move = 1 0.000130783 Iterations, force evaluations = 194 388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30584 | 0.30584 | 0.30584 | 0.0 | 89.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079398 | 0.0079398 | 0.0079398 | 0.0 | 2.34 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.07 Other | | 0.02596 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5640 ave 5640 max 5640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28008 ave 28008 max 28008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28008 Ave neighs/atom = 241.448 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 : 47810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47810 -515.81408 -515.81408 13.372498 -84.527806 87.05221 37.593089 -515.81408 0 47900 -515.81409 -515.81409 -0.21881943 -0.5750512 -0.66733833 0.58593124 -515.81409 0 48000 -515.81409 -515.81409 -0.62813563 -0.81519124 -0.58093567 -0.48827998 -515.81409 0 48100 -515.81409 -515.81409 -0.008747062 -0.017508424 0.049567206 -0.058299968 -515.81409 0 48200 -515.81409 -515.81409 -4.3162406e-06 0.00038142558 -0.00035928231 -3.5091986e-05 -515.81409 0 48300 -515.81409 -515.81409 -4.5530773e-07 -2.8941038e-07 -1.0872727e-06 1.0759913e-08 -515.81409 0 48400 -515.81409 -515.81409 -1.4788186e-08 -1.628568e-08 -7.855311e-09 -2.0223568e-08 -515.81409 0 48417 -515.81409 -515.81409 -2.4041616e-09 1.0265825e-08 -2.1344598e-10 -1.7264864e-08 -515.81409 0 Loop time of 1.06076 on 1 procs for 607 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 = -515.814083939 -515.814092993 -515.814092993 Force two-norm initial, final = 0.10107 2.05519e-11 Force max component initial, final = 0.0687507 1.36351e-11 Final line search alpha, max atom move = 1 1.36351e-11 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95316 | 0.95316 | 0.95316 | 0.0 | 89.86 Neigh | 0.001816 | 0.001816 | 0.001816 | 0.0 | 0.17 Comm | 0.025077 | 0.025077 | 0.025077 | 0.0 | 2.36 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.07 Other | | 0.07984 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5640 ave 5640 max 5640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28008 ave 28008 max 28008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28008 Ave neighs/atom = 241.448 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 : 48417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48417 -515.80557 -515.80557 14.272278 -82.035873 85.789984 39.062725 -515.80557 0 48500 -515.80558 -515.80558 -0.37438589 -0.3947448 -0.22533889 -0.50307399 -515.80558 0 48600 -515.80558 -515.80558 -0.0018048839 -0.0018484419 -0.0015074836 -0.0020587261 -515.80558 0 48631 -515.80558 -515.80558 8.8740733e-05 0.00036657007 2.6356209e-06 -0.00010298349 -515.80558 0 Loop time of 0.383652 on 1 procs for 214 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 = -515.805569133 -515.805578521 -515.805578521 Force two-norm initial, final = 0.0995085 5.64142e-07 Force max component initial, final = 0.0677545 2.89521e-07 Final line search alpha, max atom move = 1 2.89521e-07 Iterations, force evaluations = 214 428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34357 | 0.34357 | 0.34357 | 0.0 | 89.55 Neigh | 0.0010428 | 0.0010428 | 0.0010428 | 0.0 | 0.27 Comm | 0.009773 | 0.009773 | 0.009773 | 0.0 | 2.55 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.07 Other | | 0.02895 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5640 ave 5640 max 5640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28000 ave 28000 max 28000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28000 Ave neighs/atom = 241.379 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 : 48631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48631 -515.79684 -515.79684 15.050118 -79.521337 84.362612 40.30908 -515.79684 0 48700 -515.79685 -515.79685 0.1825194 0.48987894 -0.43206213 0.48974141 -515.79685 0 48800 -515.79685 -515.79685 0.10565257 0.22126542 -0.15338647 0.24907877 -515.79685 0 48900 -515.79685 -515.79685 0.027450956 0.037108557 0.026273693 0.018970618 -515.79685 0 48994 -515.79685 -515.79685 0.0021550382 -0.0046500183 0.0023853522 0.0087297806 -515.79685 0 Loop time of 0.651781 on 1 procs for 363 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 = -515.796836993 -515.796846692 -515.796846692 Force two-norm initial, final = 0.0978235 1.05123e-05 Force max component initial, final = 0.0666278 6.89457e-06 Final line search alpha, max atom move = 1 6.89457e-06 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58591 | 0.58591 | 0.58591 | 0.0 | 89.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015245 | 0.015245 | 0.015245 | 0.0 | 2.34 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.01 Modify | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.07 Other | | 0.05012 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5649 ave 5649 max 5649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28009 ave 28009 max 28009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28009 Ave neighs/atom = 241.457 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 : 48994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48994 -515.78793 -515.78793 15.808278 -76.833934 82.841306 41.417461 -515.78793 0 49000 -515.78793 -515.78793 -0.13814376 -0.66161158 -2.2334448 2.4806251 -515.78793 0 49100 -515.78794 -515.78794 -1.0688122 -0.09973671 -0.94851823 -2.1581816 -515.78794 0 49200 -515.78794 -515.78794 0.020745653 -0.024310688 0.054679132 0.031868516 -515.78794 0 49300 -515.78794 -515.78794 0.085692274 0.11461329 0.042016523 0.10044701 -515.78794 0 49400 -515.78794 -515.78794 -0.00090489381 -2.3928612e-05 -0.0016379725 -0.0010527803 -515.78794 0 49428 -515.78794 -515.78794 -9.1604237e-06 6.7712932e-05 5.2276342e-05 -0.00014747055 -515.78794 0 Loop time of 0.753463 on 1 procs for 434 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 = -515.787927058 -515.787937028 -515.787937028 Force two-norm initial, final = 0.0959942 1.42154e-07 Force max component initial, final = 0.065427 1.1647e-07 Final line search alpha, max atom move = 1 1.1647e-07 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67637 | 0.67637 | 0.67637 | 0.0 | 89.77 Neigh | 0.0021951 | 0.0021951 | 0.0021951 | 0.0 | 0.29 Comm | 0.017792 | 0.017792 | 0.017792 | 0.0 | 2.36 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.01 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.07 Other | | 0.05648 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5649 ave 5649 max 5649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28009 ave 28009 max 28009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28009 Ave neighs/atom = 241.457 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 : 49428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49428 -515.77888 -515.77888 16.534277 -73.976478 81.225387 42.353923 -515.77888 0 49500 -515.77889 -515.77889 0.068195213 0.094175493 -0.22255973 0.33296987 -515.77889 0 49569 -515.77889 -515.77889 -0.0011280347 0.0031022293 -0.002983104 -0.0035032295 -515.77889 0 Loop time of 0.229163 on 1 procs for 141 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 = -515.77887823 -515.778888417 -515.778888417 Force two-norm initial, final = 0.0940117 9.10156e-06 Force max component initial, final = 0.0641514 2.76682e-06 Final line search alpha, max atom move = 1 2.76682e-06 Iterations, force evaluations = 141 282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20704 | 0.20704 | 0.20704 | 0.0 | 90.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0053461 | 0.0053461 | 0.0053461 | 0.0 | 2.33 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.01 Modify | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.07 Other | | 0.01661 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5641 ave 5641 max 5641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28009 ave 28009 max 28009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28009 Ave neighs/atom = 241.457 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 : 49569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49569 -515.76973 -515.76973 17.224142 -70.977544 79.519895 43.130075 -515.76973 0 49600 -515.76974 -515.76974 -1.8235336 -1.850864 -2.8331716 -0.78656527 -515.76974 0 49700 -515.76974 -515.76974 0.33113428 0.28593066 0.42112273 0.28634945 -515.76974 0 49800 -515.76974 -515.76974 -0.0035204087 0.012564551 -0.021038781 -0.0020869956 -515.76974 0 49900 -515.76974 -515.76974 -2.651788e-05 -0.0014261695 -0.00019233101 0.0015389469 -515.76974 0 50000 -515.76974 -515.76974 4.1689604e-09 -7.4904177e-07 5.3379105e-07 2.277576e-07 -515.76974 0 50029 -515.76974 -515.76974 1.1907007e-07 1.1586169e-07 8.6583239e-08 1.5476528e-07 -515.76974 0 Loop time of 0.80166 on 1 procs for 460 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 = -515.769728619 -515.769738984 -515.769738984 Force two-norm initial, final = 0.0918953 1.71772e-10 Force max component initial, final = 0.0628051 1.22234e-10 Final line search alpha, max atom move = 1 1.22234e-10 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72105 | 0.72105 | 0.72105 | 0.0 | 89.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018796 | 0.018796 | 0.018796 | 0.0 | 2.34 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.01 Modify | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.07 Other | | 0.06116 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5641 ave 5641 max 5641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28001 ave 28001 max 28001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28001 Ave neighs/atom = 241.388 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50029 -515.76052 -515.76052 17.879542 -67.848889 77.735244 43.752272 -515.76052 0 50100 -515.76053 -515.76053 -1.2188383 -0.6932629 -1.7657142 -1.1975379 -515.76053 0 50200 -515.76053 -515.76053 -0.010883328 -9.2440873e-05 -0.027651801 -0.0049057408 -515.76053 0 50300 -515.76053 -515.76053 -0.010841413 -0.012266394 -0.0081162407 -0.012141605 -515.76053 0 50311 -515.76053 -515.76053 0.0063719249 0.022956777 -0.012494903 0.008653901 -515.76053 0 Loop time of 0.461446 on 1 procs for 282 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.760515517 -515.760525989 -515.760525989 Force two-norm initial, final = 0.0896577 2.89293e-05 Force max component initial, final = 0.0613963 1.81324e-05 Final line search alpha, max atom move = 1 1.81324e-05 Iterations, force evaluations = 282 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41625 | 0.41625 | 0.41625 | 0.0 | 90.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010787 | 0.010787 | 0.010787 | 0.0 | 2.34 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00028849 | 0.00028849 | 0.00028849 | 0.0 | 0.06 Other | | 0.03405 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5641 ave 5641 max 5641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28017 ave 28017 max 28017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28017 Ave neighs/atom = 241.526 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50311 -515.75128 -515.75128 18.501303 -64.5725 75.854728 44.22168 -515.75128 0 50400 -515.75129 -515.75129 0.03683553 0.071595701 -0.018050052 0.056960939 -515.75129 0 50445 -515.75129 -515.75129 -0.0035311979 -0.0038109889 -0.0035232695 -0.0032593353 -515.75129 0 Loop time of 0.244547 on 1 procs for 134 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.751275214 -515.751285757 -515.751285757 Force two-norm initial, final = 0.0872822 6.91449e-06 Force max component initial, final = 0.0599118 3.01014e-06 Final line search alpha, max atom move = 1 3.01014e-06 Iterations, force evaluations = 134 268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21973 | 0.21973 | 0.21973 | 0.0 | 89.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0056918 | 0.0056918 | 0.0056918 | 0.0 | 2.33 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.01 Modify | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.07 Other | | 0.01894 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5650 ave 5650 max 5650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28014 ave 28014 max 28014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28014 Ave neighs/atom = 241.5 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 : 50445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50445 -515.74204 -515.74204 19.069093 -61.22901 73.916319 44.519971 -515.74204 0 50500 -515.74205 -515.74205 -3.6891833 -2.0132655 -4.5163407 -4.5379438 -515.74205 0 50600 -515.74205 -515.74205 -0.042114478 -0.034658213 -0.031984449 -0.059700774 -515.74205 0 50700 -515.74205 -515.74205 -4.6058606e-06 0.00011235364 -2.7228741e-05 -9.8942478e-05 -515.74205 0 50721 -515.74205 -515.74205 3.9981492e-06 1.5768129e-06 2.0682796e-05 -1.0265162e-05 -515.74205 0 Loop time of 0.458834 on 1 procs for 276 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.74204305 -515.742053592 -515.742053592 Force two-norm initial, final = 0.0848208 2.59343e-08 Force max component initial, final = 0.0583815 1.63357e-08 Final line search alpha, max atom move = 1 1.63357e-08 Iterations, force evaluations = 276 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41221 | 0.41221 | 0.41221 | 0.0 | 89.84 Neigh | 0.0018198 | 0.0018198 | 0.0018198 | 0.0 | 0.40 Comm | 0.010777 | 0.010777 | 0.010777 | 0.0 | 2.35 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.07 Other | | 0.03363 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5668 ave 5668 max 5668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27998 ave 27998 max 27998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27998 Ave neighs/atom = 241.362 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 : 50721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50721 -515.73285 -515.73285 19.610052 -57.752162 71.897572 44.684745 -515.73285 0 50800 -515.73286 -515.73286 0.82683346 0.73439522 0.9056742 0.84043096 -515.73286 0 50900 -515.73286 -515.73286 0.048970094 0.072051312 0.025903348 0.048955622 -515.73286 0 51000 -515.73286 -515.73286 -2.9446673e-05 0.0020946906 -0.0020647592 -0.00011827145 -515.73286 0 51100 -515.73286 -515.73286 -9.4085191e-07 1.7115026e-06 -1.0682143e-05 6.1480844e-06 -515.73286 0 51200 -515.73286 -515.73286 1.2696241e-08 2.1770526e-08 -2.1806475e-08 3.8124672e-08 -515.73286 0 51252 -515.73286 -515.73286 2.6292283e-08 1.4924255e-08 4.2810751e-08 2.1141842e-08 -515.73286 0 Loop time of 0.890289 on 1 procs for 531 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.732853209 -515.732863708 -515.732863708 Force two-norm initial, final = 0.0822436 4.00298e-11 Force max component initial, final = 0.0567877 3.38133e-11 Final line search alpha, max atom move = 1 3.38133e-11 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79977 | 0.79977 | 0.79977 | 0.0 | 89.83 Neigh | 0.0021236 | 0.0021236 | 0.0021236 | 0.0 | 0.24 Comm | 0.020917 | 0.020917 | 0.020917 | 0.0 | 2.35 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.02 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.06 Other | | 0.06674 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5668 ave 5668 max 5668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28014 ave 28014 max 28014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28014 Ave neighs/atom = 241.5 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 : 51252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51252 -515.72374 -515.72374 20.103353 -54.190901 69.804558 44.696402 -515.72374 0 51300 -515.72375 -515.72375 -0.3927675 2.0249199 1.7350848 -4.9383072 -515.72375 0 51400 -515.72375 -515.72375 -0.00029206608 0.0084051641 -0.0044636368 -0.0048177255 -515.72375 0 51500 -515.72375 -515.72375 -6.2664077e-05 2.3921931e-05 3.7235286e-05 -0.00024914945 -515.72375 0 51556 -515.72375 -515.72375 -3.8450938e-08 -3.8129497e-07 8.4276825e-07 -5.7682609e-07 -515.72375 0 Loop time of 0.522323 on 1 procs for 304 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 = -515.723738759 -515.72374916 -515.72374916 Force two-norm initial, final = 0.079571 8.74128e-10 Force max component initial, final = 0.0551353 6.65655e-10 Final line search alpha, max atom move = 1 6.65655e-10 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46765 | 0.46765 | 0.46765 | 0.0 | 89.53 Neigh | 0.0027461 | 0.0027461 | 0.0027461 | 0.0 | 0.53 Comm | 0.012456 | 0.012456 | 0.012456 | 0.0 | 2.38 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.07 Other | | 0.03907 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5660 ave 5660 max 5660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28015 ave 28015 max 28015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28015 Ave neighs/atom = 241.509 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 : 51556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51556 -515.71473 -515.71473 20.542765 -50.561082 67.643867 44.54551 -515.71473 0 51600 -515.71474 -515.71474 0.24322241 0.70629253 1.6845069 -1.6611322 -515.71474 0 51700 -515.71474 -515.71474 -0.22420488 -0.15393663 0.080325454 -0.59900348 -515.71474 0 51800 -515.71474 -515.71474 0.029451501 0.01847497 -0.010858871 0.080738405 -515.71474 0 51900 -515.71474 -515.71474 -0.032585538 -0.031881339 -0.020371481 -0.045503792 -515.71474 0 52000 -515.71474 -515.71474 3.3521559e-06 -0.00014244311 0.00014223087 1.0268709e-05 -515.71474 0 52100 -515.71474 -515.71474 1.4139003e-08 -2.1881646e-10 3.0280715e-09 3.9607754e-08 -515.71474 0 52112 -515.71474 -515.71474 -1.1697541e-09 3.1758847e-09 4.3859221e-09 -1.1071069e-08 -515.71474 0 Loop time of 0.978678 on 1 procs for 556 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 = -515.714731493 -515.714741742 -515.714741742 Force two-norm initial, final = 0.0768107 1.21443e-11 Force max component initial, final = 0.0534294 8.74462e-12 Final line search alpha, max atom move = 1 8.74462e-12 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87761 | 0.87761 | 0.87761 | 0.0 | 89.67 Neigh | 0.0035512 | 0.0035512 | 0.0035512 | 0.0 | 0.36 Comm | 0.023235 | 0.023235 | 0.023235 | 0.0 | 2.37 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 0.07 Other | | 0.07349 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5660 ave 5660 max 5660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28015 ave 28015 max 28015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28015 Ave neighs/atom = 241.509 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 : 52112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52112 -515.70586 -515.70586 20.922309 -46.878659 65.41749 44.228095 -515.70586 0 52200 -515.70587 -515.70587 0.17767992 1.3841878 -0.36515552 -0.48599252 -515.70587 0 52300 -515.70587 -515.70587 0.0016787481 0.00098441066 0.00055566103 0.0034961727 -515.70587 0 52305 -515.70587 -515.70587 1.6308012e-05 0.014742547 -0.0022569246 -0.012436698 -515.70587 0 Loop time of 0.351539 on 1 procs for 193 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 = -515.70586185 -515.705871894 -515.705871894 Force two-norm initial, final = 0.0739694 1.57845e-05 Force max component initial, final = 0.0516716 1.16452e-05 Final line search alpha, max atom move = 1 1.16452e-05 Iterations, force evaluations = 193 386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31533 | 0.31533 | 0.31533 | 0.0 | 89.70 Neigh | 0.0013411 | 0.0013411 | 0.0013411 | 0.0 | 0.38 Comm | 0.0080395 | 0.0080395 | 0.0080395 | 0.0 | 2.29 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.07 Other | | 0.02655 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28007 ave 28007 max 28007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28007 Ave neighs/atom = 241.44 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 : 52305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52305 -515.69716 -515.69716 21.245378 -43.139124 63.129713 43.745544 -515.69716 0 52400 -515.69717 -515.69717 0.12233662 0.090065496 0.057786347 0.21915801 -515.69717 0 52500 -515.69717 -515.69717 0.077926391 -0.067188483 0.10394178 0.19702588 -515.69717 0 52600 -515.69717 -515.69717 0.026587463 0.0078092687 0.045256416 0.026696705 -515.69717 0 52700 -515.69717 -515.69717 0.00070777127 0.0020173156 -0.00013898876 0.00024498695 -515.69717 0 52800 -515.69717 -515.69717 9.4816123e-08 9.7690731e-07 -1.920544e-06 1.2280851e-06 -515.69717 0 52810 -515.69717 -515.69717 3.0029619e-07 2.880208e-07 3.045392e-07 3.0832856e-07 -515.69717 0 Loop time of 0.858378 on 1 procs for 505 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.697158863 -515.69716865 -515.69716865 Force two-norm initial, final = 0.0710499 5.34761e-10 Force max component initial, final = 0.0498652 2.43544e-10 Final line search alpha, max atom move = 1 2.43544e-10 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76902 | 0.76902 | 0.76902 | 0.0 | 89.59 Neigh | 0.0033379 | 0.0033379 | 0.0033379 | 0.0 | 0.39 Comm | 0.020295 | 0.020295 | 0.020295 | 0.0 | 2.36 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.07 Other | | 0.06502 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28007 ave 28007 max 28007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28007 Ave neighs/atom = 241.44 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 : 52810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52810 -515.68865 -515.68865 21.508216 -39.39802 60.78877 43.133899 -515.68865 0 52900 -515.68866 -515.68866 -0.059674886 -0.22252343 0.96379265 -0.92029388 -515.68866 0 53000 -515.68866 -515.68866 0.029159969 0.19043545 -0.17093268 0.067977131 -515.68866 0 53100 -515.68866 -515.68866 0.0020115558 -0.0016943538 0.022053479 -0.014324458 -515.68866 0 53156 -515.68866 -515.68866 0.0013606253 0.0016609243 0.0011394523 0.0012814994 -515.68866 0 Loop time of 0.596721 on 1 procs for 346 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 = -515.688650096 -515.688659583 -515.688659583 Force two-norm initial, final = 0.0680928 2.48749e-06 Force max component initial, final = 0.0480168 1.312e-06 Final line search alpha, max atom move = 1 1.312e-06 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53426 | 0.53426 | 0.53426 | 0.0 | 89.53 Neigh | 0.0023422 | 0.0023422 | 0.0023422 | 0.0 | 0.39 Comm | 0.014377 | 0.014377 | 0.014377 | 0.0 | 2.41 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.01 Modify | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.07 Other | | 0.04528 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28007 ave 28007 max 28007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28007 Ave neighs/atom = 241.44 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 : 53156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53156 -515.68036 -515.68036 21.709604 -35.622423 58.391512 42.359724 -515.68036 0 53200 -515.68037 -515.68037 -0.27138643 0.6727113 0.26891581 -1.7557864 -515.68037 0 53300 -515.68037 -515.68037 0.47403087 0.44166385 0.54975195 0.43067681 -515.68037 0 53400 -515.68037 -515.68037 -0.038218172 -0.020485268 -0.14323765 0.049068398 -515.68037 0 53500 -515.68037 -515.68037 -0.00045342033 0.015440788 -0.0020283354 -0.014772714 -515.68037 0 53600 -515.68037 -515.68037 -3.1907004e-06 -2.0034836e-05 -5.2657273e-06 1.5728462e-05 -515.68037 0 53612 -515.68037 -515.68037 2.5203722e-05 -1.8412149e-06 4.6951609e-05 3.0500771e-05 -515.68037 0 Loop time of 0.768629 on 1 procs for 456 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 = -515.680361624 -515.680370767 -515.680370767 Force two-norm initial, final = 0.0650731 9.57962e-08 Force max component initial, final = 0.0461239 3.70872e-08 Final line search alpha, max atom move = 1 3.70872e-08 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68734 | 0.68734 | 0.68734 | 0.0 | 89.42 Neigh | 0.0052941 | 0.0052941 | 0.0052941 | 0.0 | 0.69 Comm | 0.018245 | 0.018245 | 0.018245 | 0.0 | 2.37 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.07 Other | | 0.05713 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28007 ave 28007 max 28007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28007 Ave neighs/atom = 241.44 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 : 53612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53612 -515.67232 -515.67232 21.816848 -31.91746 55.936624 41.43138 -515.67232 0 53700 -515.67233 -515.67233 0.85322931 0.92018631 1.1127988 0.52670276 -515.67233 0 53800 -515.67233 -515.67233 0.84856307 0.48278269 1.210199 0.85270748 -515.67233 0 53900 -515.67233 -515.67233 0.41050248 0.44250978 0.46824247 0.32075519 -515.67233 0 54000 -515.67233 -515.67233 -0.39380471 -0.4062662 -0.36409267 -0.41105526 -515.67233 0 54100 -515.67233 -515.67233 -1.716521e-05 -2.1018771e-06 -2.2232045e-05 -2.716171e-05 -515.67233 0 54200 -515.67233 -515.67233 -1.1494761e-06 -1.0888209e-06 -2.3799544e-06 2.0346998e-08 -515.67233 0 54237 -515.67233 -515.67233 1.4410496e-08 1.4648985e-08 1.7499529e-08 1.1082974e-08 -515.67233 0 Loop time of 1.10557 on 1 procs for 625 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.672318052 -515.672326804 -515.672326804 Force two-norm initial, final = 0.0620302 5.32592e-11 Force max component initial, final = 0.0441854 1.38232e-11 Final line search alpha, max atom move = 1 1.38232e-11 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98993 | 0.98993 | 0.98993 | 0.0 | 89.54 Neigh | 0.004426 | 0.004426 | 0.004426 | 0.0 | 0.40 Comm | 0.026355 | 0.026355 | 0.026355 | 0.0 | 2.38 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 0.07 Other | | 0.08389 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28015 ave 28015 max 28015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28015 Ave neighs/atom = 241.509 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54237 -515.66454 -515.66454 21.795367 -28.377666 53.424595 40.339174 -515.66454 0 54300 -515.66455 -515.66455 -2.4537884 -2.4876784 -3.5578381 -1.3158486 -515.66455 0 54400 -515.66455 -515.66455 -1.0479232 -1.1930359 -1.1355936 -0.81514012 -515.66455 0 54500 -515.66455 -515.66455 -0.59372648 -0.86946099 -0.61904041 -0.29267804 -515.66455 0 54600 -515.66455 -515.66455 0.0019822451 -0.069255549 0.14712501 -0.07192273 -515.66455 0 54700 -515.66455 -515.66455 -2.3019316e-06 -6.4919766e-05 2.614184e-05 3.1872131e-05 -515.66455 0 54800 -515.66455 -515.66455 4.3735299e-08 -7.9931167e-07 3.310028e-07 5.9951477e-07 -515.66455 0 54885 -515.66455 -515.66455 -1.5560045e-09 1.2014255e-08 -1.5362152e-08 -1.3201167e-09 -515.66455 0 Loop time of 1.10283 on 1 procs for 648 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.664542719 -515.664551042 -515.664551042 Force two-norm initial, final = 0.0589856 2.38725e-11 Force max component initial, final = 0.0422017 1.2135e-11 Final line search alpha, max atom move = 1 1.2135e-11 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99008 | 0.99008 | 0.99008 | 0.0 | 89.78 Neigh | 0.0033951 | 0.0033951 | 0.0033951 | 0.0 | 0.31 Comm | 0.026032 | 0.026032 | 0.026032 | 0.0 | 2.36 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.06 Other | | 0.08249 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5678 ave 5678 max 5678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28015 ave 28015 max 28015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28015 Ave neighs/atom = 241.509 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 : 54885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54885 -515.65706 -515.65706 21.645495 -25.003618 50.85573 39.084373 -515.65706 0 54900 -515.65706 -515.65706 -1.6823707 -2.6077792 -2.2102616 -0.22907142 -515.65706 0 55000 -515.65707 -515.65707 -0.81609106 -0.54057223 0.13261667 -2.0403176 -515.65707 0 55100 -515.65707 -515.65707 -0.88744189 -0.87299844 -0.86948328 -0.91984394 -515.65707 0 55200 -515.65707 -515.65707 -0.59135607 -0.57078152 -0.55509939 -0.6481873 -515.65707 0 55300 -515.65707 -515.65707 0.0034533033 0.0040819554 0.0044685924 0.0018093621 -515.65707 0 55400 -515.65707 -515.65707 -2.4818173e-05 -7.476062e-05 -6.9463731e-06 7.2524734e-06 -515.65707 0 55500 -515.65707 -515.65707 -3.1004241e-09 1.6327637e-08 4.2603112e-08 -6.8232021e-08 -515.65707 0 55574 -515.65707 -515.65707 4.7625304e-09 4.6223729e-10 6.9114678e-09 6.9138861e-09 -515.65707 0 Loop time of 1.21437 on 1 procs for 689 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 = -515.657057772 -515.657065627 -515.657065627 Force two-norm initial, final = 0.0559321 9.16961e-12 Force max component initial, final = 0.040173 5.46157e-12 Final line search alpha, max atom move = 1 5.46157e-12 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0879 | 1.0879 | 1.0879 | 0.0 | 89.58 Neigh | 0.0028789 | 0.0028789 | 0.0028789 | 0.0 | 0.24 Comm | 0.029817 | 0.029817 | 0.029817 | 0.0 | 2.46 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.07 Other | | 0.09282 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28007 ave 28007 max 28007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28007 Ave neighs/atom = 241.44 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55574 -515.64988 -515.64988 21.360386 -21.821567 48.232181 37.670544 -515.64988 0 55600 -515.64989 -515.64989 1.3797027 3.1894872 4.2332756 -3.2836548 -515.64989 0 55700 -515.64989 -515.64989 -0.17207618 -0.15613826 -0.26173408 -0.098356205 -515.64989 0 55800 -515.64989 -515.64989 -0.01493906 -0.017246711 -0.012092239 -0.015478231 -515.64989 0 55900 -515.64989 -515.64989 -0.0064058179 0.012522278 -0.02504336 -0.0066963711 -515.64989 0 56000 -515.64989 -515.64989 1.533655e-05 1.5140428e-05 1.4561241e-05 1.630798e-05 -515.64989 0 56100 -515.64989 -515.64989 2.425606e-08 3.308015e-08 4.0277215e-08 -5.891834e-10 -515.64989 0 56102 -515.64989 -515.64989 -4.6044237e-09 -2.2139289e-08 1.6091428e-09 6.7168749e-09 -515.64989 0 Loop time of 0.898883 on 1 procs for 528 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 = -515.649884118 -515.649891472 -515.649891472 Force two-norm initial, final = 0.0528715 1.96626e-11 Force max component initial, final = 0.0381011 1.74894e-11 Final line search alpha, max atom move = 1 1.74894e-11 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80599 | 0.80599 | 0.80599 | 0.0 | 89.67 Neigh | 0.0033503 | 0.0033503 | 0.0033503 | 0.0 | 0.37 Comm | 0.021223 | 0.021223 | 0.021223 | 0.0 | 2.36 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.07 Other | | 0.06757 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27996 ave 27996 max 27996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27996 Ave neighs/atom = 241.345 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 : 56102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56102 -515.64304 -515.64304 20.900886 -18.939676 45.551284 36.09105 -515.64304 0 56200 -515.64305 -515.64305 0.3569977 -0.40482696 1.4949188 -0.01909877 -515.64305 0 56300 -515.64305 -515.64305 0.28226767 0.19542817 0.38937564 0.26199918 -515.64305 0 56400 -515.64305 -515.64305 0.20199602 0.19716567 0.38179709 0.027025309 -515.64305 0 56500 -515.64305 -515.64305 0.0072540418 0.010941735 0.0035913647 0.0072290257 -515.64305 0 56566 -515.64305 -515.64305 0.00049469334 0.0005656441 0.00055010362 0.00036833231 -515.64305 0 Loop time of 0.804228 on 1 procs for 464 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 = -515.643041591 -515.643048415 -515.643048415 Force two-norm initial, final = 0.0498151 6.974e-07 Force max component initial, final = 0.0359838 4.46849e-07 Final line search alpha, max atom move = 1 4.46849e-07 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.721 | 0.721 | 0.721 | 0.0 | 89.65 Neigh | 0.0021565 | 0.0021565 | 0.0021565 | 0.0 | 0.27 Comm | 0.019285 | 0.019285 | 0.019285 | 0.0 | 2.40 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00053334 | 0.00053334 | 0.00053334 | 0.0 | 0.07 Other | | 0.06115 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27996 ave 27996 max 27996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27996 Ave neighs/atom = 241.345 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 : 56566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56566 -515.63655 -515.63655 20.267187 -16.366356 42.816647 34.35127 -515.63655 0 56600 -515.63655 -515.63655 2.0242426 2.9216891 0.41687811 2.7341607 -515.63655 0 56700 -515.63656 -515.63656 0.19005811 0.65113316 -1.3223298 1.241371 -515.63656 0 56800 -515.63656 -515.63656 0.041321766 -0.034502589 0.4262435 -0.26777561 -515.63656 0 56900 -515.63656 -515.63656 0.047167405 0.06115703 -0.086867967 0.16721315 -515.63656 0 57000 -515.63656 -515.63656 -9.3519076e-06 -0.00086945067 0.00077928105 6.211389e-05 -515.63656 0 57100 -515.63656 -515.63656 6.0619353e-06 8.1433192e-06 -1.8344956e-06 1.1876982e-05 -515.63656 0 57200 -515.63656 -515.63656 3.6036379e-09 -5.2822366e-09 7.3285833e-09 8.764567e-09 -515.63656 0 57239 -515.63656 -515.63656 6.3458488e-09 1.1053745e-09 -2.0706491e-08 3.8638663e-08 -515.63656 0 Loop time of 1.14571 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 = -515.636549076 -515.636555346 -515.636555346 Force two-norm initial, final = 0.0467537 3.52142e-11 Force max component initial, final = 0.033824 3.05236e-11 Final line search alpha, max atom move = 1 3.05236e-11 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0282 | 1.0282 | 1.0282 | 0.0 | 89.74 Neigh | 0.0034587 | 0.0034587 | 0.0034587 | 0.0 | 0.30 Comm | 0.027348 | 0.027348 | 0.027348 | 0.0 | 2.39 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.02 Modify | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 0.06 Other | | 0.08579 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27996 ave 27996 max 27996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27996 Ave neighs/atom = 241.345 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 : 57239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57239 -515.63042 -515.63042 19.47067 -14.079103 40.02986 32.461252 -515.63042 0 57300 -515.63043 -515.63043 1.6397846 3.1430254 1.1649162 0.61141206 -515.63043 0 57400 -515.63043 -515.63043 0.0034525473 -0.15644592 0.12243062 0.044372941 -515.63043 0 57482 -515.63043 -515.63043 0.00022470804 0.00022885313 0.00026602366 0.00017924733 -515.63043 0 Loop time of 0.439855 on 1 procs for 243 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.630424472 -515.630430171 -515.630430171 Force two-norm initial, final = 0.0436741 7.16535e-07 Force max component initial, final = 0.031623 2.10155e-07 Final line search alpha, max atom move = 1 2.10155e-07 Iterations, force evaluations = 243 486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39151 | 0.39151 | 0.39151 | 0.0 | 89.01 Neigh | 0.003437 | 0.003437 | 0.003437 | 0.0 | 0.78 Comm | 0.01061 | 0.01061 | 0.01061 | 0.0 | 2.41 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00027752 | 0.00027752 | 0.00027752 | 0.0 | 0.06 Other | | 0.03396 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5678 ave 5678 max 5678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27988 ave 27988 max 27988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27988 Ave neighs/atom = 241.276 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 : 57482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57482 -515.62468 -515.62468 18.52589 -12.05473 37.197394 30.435007 -515.62468 0 57500 -515.62469 -515.62469 2.0793919 3.1637625 2.4880197 0.5863934 -515.62469 0 57600 -515.62469 -515.62469 1.2973233 2.0065758 1.2055351 0.67985905 -515.62469 0 57700 -515.62469 -515.62469 0.079167854 0.39795363 -0.28809434 0.12764427 -515.62469 0 57800 -515.62469 -515.62469 0.025879176 0.062577066 -0.087783928 0.10284439 -515.62469 0 57882 -515.62469 -515.62469 -0.060332846 -0.045884697 -0.075147911 -0.05996593 -515.62469 0 Loop time of 0.705954 on 1 procs for 400 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 = -515.624684628 -515.624689752 -515.624689752 Force two-norm initial, final = 0.0405704 8.4834e-05 Force max component initial, final = 0.0293857 5.93666e-05 Final line search alpha, max atom move = 1 5.93666e-05 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63189 | 0.63189 | 0.63189 | 0.0 | 89.51 Neigh | 0.0025089 | 0.0025089 | 0.0025089 | 0.0 | 0.36 Comm | 0.017782 | 0.017782 | 0.017782 | 0.0 | 2.52 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.07 Other | | 0.05321 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27988 ave 27988 max 27988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27988 Ave neighs/atom = 241.276 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 : 57882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57882 -515.61935 -515.61935 17.386663 -10.317168 34.2486 28.228557 -515.61935 0 57900 -515.61935 -515.61935 2.4526125 3.3751262 3.2437712 0.73894005 -515.61935 0 58000 -515.61935 -515.61935 -1.3017586 -1.1486468 -1.4146922 -1.341937 -515.61935 0 58100 -515.61935 -515.61935 -0.035316598 -0.038543821 0.27427586 -0.34168183 -515.61935 0 58200 -515.61935 -515.61935 0.002692658 -5.5539452e-05 -0.0054990572 0.013632571 -515.61935 0 58237 -515.61935 -515.61935 -0.038873437 -0.042454755 -0.038965874 -0.035199682 -515.61935 0 Loop time of 0.601186 on 1 procs for 355 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.619345306 -515.619349855 -515.619349855 Force two-norm initial, final = 0.037376 5.35578e-05 Force max component initial, final = 0.0270565 3.354e-05 Final line search alpha, max atom move = 1 3.354e-05 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53797 | 0.53797 | 0.53797 | 0.0 | 89.48 Neigh | 0.003402 | 0.003402 | 0.003402 | 0.0 | 0.57 Comm | 0.014205 | 0.014205 | 0.014205 | 0.0 | 2.36 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.06 Other | | 0.04515 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27988 ave 27988 max 27988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27988 Ave neighs/atom = 241.276 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 : 58237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58237 -515.61442 -515.61442 16.211533 -8.7462913 31.375701 26.005189 -515.61442 0 58300 -515.61443 -515.61443 -0.83914721 -0.39816897 -3.2184275 1.0991548 -515.61443 0 58400 -515.61443 -515.61443 0.0021705009 0.0085794693 0.019697656 -0.021765623 -515.61443 0 58500 -515.61443 -515.61443 0.0022334114 0.0020789909 0.0026382885 0.0019829549 -515.61443 0 58600 -515.61443 -515.61443 0.00014785087 9.9382799e-05 0.00018968396 0.00015448585 -515.61443 0 58664 -515.61443 -515.61443 -9.5421401e-09 -6.9814769e-08 -8.678554e-08 1.2797389e-07 -515.61443 0 Loop time of 0.772803 on 1 procs for 427 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 = -515.61442112 -515.614425111 -515.614425111 Force two-norm initial, final = 0.0342518 4.97483e-10 Force max component initial, final = 0.0247872 1.01101e-10 Final line search alpha, max atom move = 1 1.01101e-10 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69276 | 0.69276 | 0.69276 | 0.0 | 89.64 Neigh | 0.002506 | 0.002506 | 0.002506 | 0.0 | 0.32 Comm | 0.018156 | 0.018156 | 0.018156 | 0.0 | 2.35 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.07 Other | | 0.05874 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27988 ave 27988 max 27988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27988 Ave neighs/atom = 241.276 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 : 58664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58664 -515.60993 -515.60993 14.946188 -7.3338768 28.473035 23.699406 -515.60993 0 58700 -515.60993 -515.60993 -0.5295091 -2.0361345 0.14881168 0.29879558 -515.60993 0 58800 -515.60993 -515.60993 -0.31868238 -0.18998617 -0.42848954 -0.33757142 -515.60993 0 58900 -515.60993 -515.60993 -0.22805506 -0.11618342 -0.32617355 -0.24180822 -515.60993 0 58948 -515.60993 -515.60993 -0.1496046 -0.21236223 -0.083526879 -0.15292468 -515.60993 0 Loop time of 0.499004 on 1 procs for 284 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 = -515.609925522 -515.609928977 -515.609928977 Force two-norm initial, final = 0.0311005 0.000226662 Force max component initial, final = 0.0224943 0.000167773 Final line search alpha, max atom move = 1 0.000167773 Iterations, force evaluations = 284 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44718 | 0.44718 | 0.44718 | 0.0 | 89.61 Neigh | 0.0026939 | 0.0026939 | 0.0026939 | 0.0 | 0.54 Comm | 0.011713 | 0.011713 | 0.011713 | 0.0 | 2.35 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 0.07 Other | | 0.03699 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5678 ave 5678 max 5678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27984 ave 27984 max 27984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27984 Ave neighs/atom = 241.241 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58948 -515.60587 -515.60587 13.40041 -6.3507194 25.420445 21.131503 -515.60587 0 59000 -515.60587 -515.60587 0.070355812 -1.7645743 0.39804297 1.5775988 -515.60587 0 59100 -515.60587 -515.60587 0.00044224652 -0.0028443811 -0.0030933636 0.0072644844 -515.60587 0 59200 -515.60587 -515.60587 0.0017686428 0.0017959771 0.0025995282 0.00091042318 -515.60587 0 59300 -515.60587 -515.60587 1.56399e-07 1.7155023e-06 2.5718795e-07 -1.5034932e-06 -515.60587 0 59369 -515.60587 -515.60587 1.0688413e-08 -1.1606766e-08 1.1449598e-08 3.2222406e-08 -515.60587 0 Loop time of 0.74566 on 1 procs for 421 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 = -515.605870742 -515.605873707 -515.605873707 Force two-norm initial, final = 0.0278031 3.36905e-11 Force max component initial, final = 0.0200829 2.54567e-11 Final line search alpha, max atom move = 1 2.54567e-11 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6676 | 0.6676 | 0.6676 | 0.0 | 89.53 Neigh | 0.003509 | 0.003509 | 0.003509 | 0.0 | 0.47 Comm | 0.017641 | 0.017641 | 0.017641 | 0.0 | 2.37 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.06 Other | | 0.05635 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5678 ave 5678 max 5678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27984 ave 27984 max 27984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27984 Ave neighs/atom = 241.241 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59369 -515.60227 -515.60227 12.075439 -5.092879 22.510653 18.808541 -515.60227 0 59400 -515.60227 -515.60227 0.024355157 1.7577465 -1.2666214 -0.41805961 -515.60227 0 59500 -515.60227 -515.60227 0.18475256 0.17878925 0.36495634 0.010512103 -515.60227 0 59600 -515.60227 -515.60227 0.00027300234 0.0010108904 -0.00017406504 -1.7818385e-05 -515.60227 0 59700 -515.60227 -515.60227 4.1260024e-05 0.00030763101 -0.00031645892 0.00013260798 -515.60227 0 59742 -515.60227 -515.60227 2.974696e-05 2.9278577e-05 3.0418696e-05 2.9543606e-05 -515.60227 0 Loop time of 0.592151 on 1 procs for 373 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 = -515.602267833 -515.602270314 -515.602270314 Force two-norm initial, final = 0.0246727 4.08518e-08 Force max component initial, final = 0.0177842 2.40319e-08 Final line search alpha, max atom move = 1 2.40319e-08 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53198 | 0.53198 | 0.53198 | 0.0 | 89.84 Neigh | 0.0024781 | 0.0024781 | 0.0024781 | 0.0 | 0.42 Comm | 0.013847 | 0.013847 | 0.013847 | 0.0 | 2.34 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.07 Other | | 0.04336 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27984 ave 27984 max 27984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27984 Ave neighs/atom = 241.241 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59742 -515.59913 -515.59913 10.535989 -4.1780619 19.497397 16.288633 -515.59913 0 59800 -515.59913 -515.59913 0.012724209 -0.29747858 -0.48597654 0.82162774 -515.59913 0 59900 -515.59913 -515.59913 0.093995173 0.070661014 0.12784975 0.083474755 -515.59913 0 60000 -515.59913 -515.59913 -0.0019866573 0.011454904 0.00097006037 -0.018384936 -515.59913 0 60100 -515.59913 -515.59913 0.0037892082 0.016044263 -0.007276059 0.002599421 -515.59913 0 60148 -515.59913 -515.59913 3.1697718e-06 3.4586992e-05 -0.00010465307 7.9575395e-05 -515.59913 0 Loop time of 0.705854 on 1 procs for 406 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 = -515.599126506 -515.599128564 -515.599128564 Force two-norm initial, final = 0.0214424 2.01322e-07 Force max component initial, final = 0.0154037 8.26804e-08 Final line search alpha, max atom move = 1 8.26804e-08 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63121 | 0.63121 | 0.63121 | 0.0 | 89.42 Neigh | 0.002269 | 0.002269 | 0.002269 | 0.0 | 0.32 Comm | 0.016614 | 0.016614 | 0.016614 | 0.0 | 2.35 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 0.07 Other | | 0.05514 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27984 ave 27984 max 27984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27984 Ave neighs/atom = 241.241 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60148 -515.59646 -515.59646 8.9464884 -3.3695315 16.467911 13.741086 -515.59646 0 60200 -515.59646 -515.59646 0.11829112 0.11691667 0.092873533 0.14508316 -515.59646 0 60300 -515.59646 -515.59646 0.0019427403 0.0039585215 0.0087521654 -0.006882466 -515.59646 0 60400 -515.59646 -515.59646 1.9881317e-06 2.6217839e-05 8.8957972e-06 -2.9149241e-05 -515.59646 0 60500 -515.59646 -515.59646 2.3133938e-07 -5.2163877e-07 7.9910812e-07 4.1654879e-07 -515.59646 0 60584 -515.59646 -515.59646 1.3425342e-10 -2.249375e-09 -4.5639364e-09 7.2160716e-09 -515.59646 0 Loop time of 0.773953 on 1 procs for 436 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 = -515.596455258 -515.596456943 -515.596456943 Force two-norm initial, final = 0.0182168 1.00502e-11 Force max component initial, final = 0.0130104 5.70104e-12 Final line search alpha, max atom move = 1 5.70104e-12 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69177 | 0.69177 | 0.69177 | 0.0 | 89.38 Neigh | 0.0033617 | 0.0033617 | 0.0033617 | 0.0 | 0.43 Comm | 0.018372 | 0.018372 | 0.018372 | 0.0 | 2.37 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.07 Other | | 0.0598 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27984 ave 27984 max 27984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27984 Ave neighs/atom = 241.241 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60584 -515.59426 -515.59426 7.3211535 -2.6456134 13.427011 11.182063 -515.59426 0 60600 -515.59426 -515.59426 0.28633375 0.40182072 -1.7856419 2.2428224 -515.59426 0 60700 -515.59426 -515.59426 -0.0032494759 -0.0048129702 0.04608267 -0.051018128 -515.59426 0 60800 -515.59426 -515.59426 -0.00025334927 -0.0001799969 -0.00026174767 -0.00031830326 -515.59426 0 60900 -515.59426 -515.59426 -1.5979974e-06 -1.4348929e-06 -9.3692188e-07 -2.4221775e-06 -515.59426 0 61000 -515.59426 -515.59426 2.4387436e-09 7.9285003e-09 3.73373e-09 -4.3459993e-09 -515.59426 0 61001 -515.59426 -515.59426 -1.3028888e-08 -1.1693273e-08 -2.2874684e-08 -4.5187069e-09 -515.59426 0 Loop time of 0.712753 on 1 procs for 417 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 = -515.594261282 -515.594262652 -515.594262652 Force two-norm initial, final = 0.0150152 2.29026e-11 Force max component initial, final = 0.010608 1.80722e-11 Final line search alpha, max atom move = 1 1.80722e-11 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63876 | 0.63876 | 0.63876 | 0.0 | 89.62 Neigh | 0.0030522 | 0.0030522 | 0.0030522 | 0.0 | 0.43 Comm | 0.016973 | 0.016973 | 0.016973 | 0.0 | 2.38 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.07 Other | | 0.05332 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5678 ave 5678 max 5678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27984 ave 27984 max 27984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27984 Ave neighs/atom = 241.241 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61001 -515.59255 -515.59255 5.6654541 -1.9921691 10.375947 8.6125843 -515.59255 0 61100 -515.59255 -515.59255 -0.042529554 -0.30575448 0.14654893 0.03161689 -515.59255 0 61200 -515.59255 -515.59255 -1.8410779e-05 2.6262353e-06 -0.0001096912 5.1832632e-05 -515.59255 0 61285 -515.59255 -515.59255 1.7456968e-06 3.2724777e-06 1.3179116e-06 6.467012e-07 -515.59255 0 Loop time of 0.472781 on 1 procs for 284 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.59255048 -515.592551593 -515.592551593 Force two-norm initial, final = 0.0118608 8.53874e-09 Force max component initial, final = 0.00819756 2.58545e-09 Final line search alpha, max atom move = 1 2.58545e-09 Iterations, force evaluations = 284 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42386 | 0.42386 | 0.42386 | 0.0 | 89.65 Neigh | 0.0017679 | 0.0017679 | 0.0017679 | 0.0 | 0.37 Comm | 0.011345 | 0.011345 | 0.011345 | 0.0 | 2.40 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.07 Other | | 0.03544 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5678 ave 5678 max 5678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27984 ave 27984 max 27984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27984 Ave neighs/atom = 241.241 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 : 61285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61285 -515.59133 -515.59133 3.9717531 -1.4060412 7.3151428 6.0061577 -515.59133 0 61300 -515.59133 -515.59133 -1.1114633 -0.93127212 -1.2290431 -1.1740748 -515.59133 0 61324 -515.59133 -515.59133 -0.018095196 -0.15809584 0.16930482 -0.065494558 -515.59133 0 Loop time of 0.066385 on 1 procs for 39 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 = -515.591327468 -515.59132838 -515.59132838 Force two-norm initial, final = 0.00880014 0.000240016 Force max component initial, final = 0.00577938 0.00013376 Final line search alpha, max atom move = 1 0.00013376 Iterations, force evaluations = 39 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057834 | 0.057834 | 0.057834 | 0.0 | 87.12 Neigh | 0.0022678 | 0.0022678 | 0.0022678 | 0.0 | 3.42 Comm | 0.0015876 | 0.0015876 | 0.0015876 | 0.0 | 2.39 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.03 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.05 Other | | 0.004639 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27992 ave 27992 max 27992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27992 Ave neighs/atom = 241.31 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 : 61324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61324 -515.5906 -515.5906 2.2272155 -1.0311251 4.4156441 3.2971276 -515.5906 0 61400 -515.5906 -515.5906 -0.67107632 0.13359861 -0.8834568 -1.2633708 -515.5906 0 61500 -515.5906 -515.5906 0.033125537 0.018902412 0.04429218 0.036182019 -515.5906 0 61573 -515.5906 -515.5906 0.0098635874 0.0018595915 0.012735142 0.014996029 -515.5906 0 Loop time of 0.427931 on 1 procs for 249 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 = -515.59059554 -515.59059634 -515.59059634 Force two-norm initial, final = 0.00605849 1.57237e-05 Force max component initial, final = 0.00348862 1.18477e-05 Final line search alpha, max atom move = 1 1.18477e-05 Iterations, force evaluations = 249 498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38271 | 0.38271 | 0.38271 | 0.0 | 89.43 Neigh | 0.0026031 | 0.0026031 | 0.0026031 | 0.0 | 0.61 Comm | 0.0099921 | 0.0099921 | 0.0099921 | 0.0 | 2.33 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.01 Modify | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.07 Other | | 0.0323 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27992 ave 27992 max 27992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27992 Ave neighs/atom = 241.31 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 : 61573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61573 -515.59036 -515.59036 0.50921001 -0.37053979 1.1860435 0.71212633 -515.59036 0 61600 -515.59036 -515.59036 -0.005431847 -0.40786061 0.18446109 0.20710398 -515.59036 0 61700 -515.59036 -515.59036 0.0095206371 0.16046553 -0.058469942 -0.073433677 -515.59036 0 61800 -515.59036 -515.59036 0.0046784488 0.00017759095 0.0047490813 0.0091086743 -515.59036 0 61900 -515.59036 -515.59036 0.00018873495 -1.3214173e-05 0.00063861165 -5.9192623e-05 -515.59036 0 62000 -515.59036 -515.59036 2.8108797e-07 5.7385164e-07 1.6925645e-08 2.5248661e-07 -515.59036 0 62076 -515.59036 -515.59036 7.2955737e-08 1.0828109e-07 3.2014114e-08 7.8572009e-08 -515.59036 0 Loop time of 0.849789 on 1 procs for 503 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 = -515.590356697 -515.590357426 -515.590357426 Force two-norm initial, final = 0.0041522 1.09877e-10 Force max component initial, final = 0.00154947 8.55485e-11 Final line search alpha, max atom move = 1 8.55485e-11 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76481 | 0.76481 | 0.76481 | 0.0 | 90.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019896 | 0.019896 | 0.019896 | 0.0 | 2.34 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.07 Other | | 0.06442 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27992 ave 27992 max 27992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27992 Ave neighs/atom = 241.31 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 : 62076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62076 -515.59061 -515.59061 -1.2517115 0.11929573 -1.9005339 -1.9738963 -515.59061 0 62100 -515.59061 -515.59061 -0.68909368 -1.0076495 -2.235122 1.1754905 -515.59061 0 62200 -515.59061 -515.59061 -0.0049751029 -0.024345337 -0.01281309 0.022233118 -515.59061 0 62300 -515.59061 -515.59061 0.004972247 0.0016710789 0.0044342346 0.0088114275 -515.59061 0 62393 -515.59061 -515.59061 0.001318808 0.00092765072 0.0013146721 0.0017141013 -515.59061 0 Loop time of 0.561011 on 1 procs for 317 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 = -515.590611544 -515.590612282 -515.590612282 Force two-norm initial, final = 0.00456247 1.86473e-06 Force max component initial, final = 0.00161285 1.35424e-06 Final line search alpha, max atom move = 1 1.35424e-06 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50429 | 0.50429 | 0.50429 | 0.0 | 89.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013163 | 0.013163 | 0.013163 | 0.0 | 2.35 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.07 Other | | 0.04312 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27999 ave 27999 max 27999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27999 Ave neighs/atom = 241.371 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 : 62393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62393 -515.59136 -515.59136 -2.991956 0.62616416 -4.9704458 -4.6315862 -515.59136 0 62400 -515.59136 -515.59136 -1.107439 0.25330148 6.3589615 -9.93458 -515.59136 0 62500 -515.59136 -515.59136 0.30481404 0.24196032 0.33118052 0.3413013 -515.59136 0 62600 -515.59136 -515.59136 -0.004908982 0.00037283814 -0.012093565 -0.003006219 -515.59136 0 62700 -515.59136 -515.59136 0.00010724564 0.00016460703 0.0001871529 -3.0023026e-05 -515.59136 0 62800 -515.59136 -515.59136 -3.5021839e-06 -1.0673037e-05 -7.0941417e-06 7.2606271e-06 -515.59136 0 62867 -515.59136 -515.59136 -1.2598214e-08 -1.1574177e-08 -1.5181851e-08 -1.1038614e-08 -515.59136 0 Loop time of 0.794794 on 1 procs for 474 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 = -515.591359391 -515.591360208 -515.591360208 Force two-norm initial, final = 0.00684768 2.42858e-11 Force max component initial, final = 0.00392694 1.19945e-11 Final line search alpha, max atom move = 1 1.19945e-11 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71434 | 0.71434 | 0.71434 | 0.0 | 89.88 Neigh | 0.0011058 | 0.0011058 | 0.0011058 | 0.0 | 0.14 Comm | 0.01886 | 0.01886 | 0.01886 | 0.0 | 2.37 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.03 Modify | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 0.06 Other | | 0.05979 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5678 ave 5678 max 5678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28007 ave 28007 max 28007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28007 Ave neighs/atom = 241.44 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 : 62867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62867 -515.5926 -515.5926 -4.7123978 1.1651867 -8.0361762 -7.2662038 -515.5926 0 62900 -515.5926 -515.5926 -0.13898762 0.15291273 -0.29138238 -0.27849321 -515.5926 0 63000 -515.5926 -515.5926 0.015473535 -0.024527196 0.014204962 0.05674284 -515.5926 0 63033 -515.5926 -515.5926 0.0041088684 -0.0023337693 -0.0074776468 0.022138021 -515.5926 0 Loop time of 0.281826 on 1 procs for 166 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 = -515.592598205 -515.592599167 -515.592599167 Force two-norm initial, final = 0.00975628 2.85129e-05 Force max component initial, final = 0.00634903 1.74903e-05 Final line search alpha, max atom move = 1 1.74903e-05 Iterations, force evaluations = 166 332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25238 | 0.25238 | 0.25238 | 0.0 | 89.55 Neigh | 0.001662 | 0.001662 | 0.001662 | 0.0 | 0.59 Comm | 0.0066469 | 0.0066469 | 0.0066469 | 0.0 | 2.36 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.01 Modify | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.06 Other | | 0.02093 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28014 ave 28014 max 28014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28014 Ave neighs/atom = 241.5 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 : 63033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63033 -515.59432 -515.59432 -6.4009653 1.7511789 -11.100368 -9.8537071 -515.59432 0 63100 -515.59433 -515.59433 -0.028684233 -0.026014041 -0.020810296 -0.039228362 -515.59433 0 63200 -515.59433 -515.59433 -0.00041077591 -0.0014203553 -0.0035115993 0.0036996269 -515.59433 0 63300 -515.59433 -515.59433 -7.3913438e-05 8.8604438e-05 0.00090745538 -0.0012178001 -515.59433 0 63324 -515.59433 -515.59433 -3.7423143e-06 -7.8201599e-06 3.0305994e-05 -3.3712777e-05 -515.59433 0 Loop time of 0.509036 on 1 procs for 291 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.594324634 -515.594325808 -515.594325808 Force two-norm initial, final = 0.0128514 1.09082e-07 Force max component initial, final = 0.00876988 2.66349e-08 Final line search alpha, max atom move = 1 2.66349e-08 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45769 | 0.45769 | 0.45769 | 0.0 | 89.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012101 | 0.012101 | 0.012101 | 0.0 | 2.38 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.01 Modify | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.07 Other | | 0.03885 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28014 ave 28014 max 28014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28014 Ave neighs/atom = 241.5 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 : 63324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63324 -515.59653 -515.59653 -8.0796629 2.3921726 -14.141982 -12.489179 -515.59653 0 63400 -515.59654 -515.59654 0.014170281 -0.011011352 -0.014993918 0.068516115 -515.59654 0 63500 -515.59654 -515.59654 -0.0093521248 0.016672845 0.040905649 -0.085634869 -515.59654 0 63600 -515.59654 -515.59654 -0.0010849753 -0.010743119 -0.00065990558 0.0081480984 -515.59654 0 63646 -515.59654 -515.59654 -0.0016182598 -0.0030205772 -0.0044709181 0.0026367159 -515.59654 0 Loop time of 0.577297 on 1 procs for 322 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 = -515.596534033 -515.596535481 -515.596535481 Force two-norm initial, final = 0.0160511 1.10637e-05 Force max component initial, final = 0.0111729 3.53224e-06 Final line search alpha, max atom move = 1 3.53224e-06 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51721 | 0.51721 | 0.51721 | 0.0 | 89.59 Neigh | 0.0016952 | 0.0016952 | 0.0016952 | 0.0 | 0.29 Comm | 0.013641 | 0.013641 | 0.013641 | 0.0 | 2.36 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.07 Other | | 0.04427 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28014 ave 28014 max 28014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28014 Ave neighs/atom = 241.5 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 : 63646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63646 -515.59922 -515.59922 -9.7303448 3.0935251 -17.185163 -15.099397 -515.59922 0 63700 -515.59922 -515.59922 0.034780413 0.069652693 0.31088445 -0.2761959 -515.59922 0 63800 -515.59922 -515.59922 0.0089410765 -0.01168482 0.012430176 0.026077874 -515.59922 0 63900 -515.59922 -515.59922 0.00095841545 0.00083427909 0.0014898976 0.00055106963 -515.59922 0 64000 -515.59922 -515.59922 2.4633232e-07 -3.6052007e-06 -1.7446732e-06 6.0888709e-06 -515.59922 0 64100 -515.59922 -515.59922 1.6866173e-09 -2.223289e-08 7.8932185e-09 1.9399523e-08 -515.59922 0 64122 -515.59922 -515.59922 -8.6379371e-09 -1.2004008e-08 -5.099813e-09 -8.8099907e-09 -515.59922 0 Loop time of 0.824817 on 1 procs for 476 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 = -515.599220445 -515.59922223 -515.59922223 Force two-norm initial, final = 0.0192856 1.29763e-11 Force max component initial, final = 0.0135771 9.48362e-12 Final line search alpha, max atom move = 1 9.48362e-12 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74034 | 0.74034 | 0.74034 | 0.0 | 89.76 Neigh | 0.001087 | 0.001087 | 0.001087 | 0.0 | 0.13 Comm | 0.019556 | 0.019556 | 0.019556 | 0.0 | 2.37 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.06 Other | | 0.06318 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28014 ave 28014 max 28014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28014 Ave neighs/atom = 241.5 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 : 64122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64122 -515.60238 -515.60238 -11.336708 3.8908884 -20.205395 -17.695618 -515.60238 0 64200 -515.60238 -515.60238 0.6155609 0.21882899 1.1577948 0.47005886 -515.60238 0 64300 -515.60238 -515.60238 0.082111968 0.11467226 -0.0070579089 0.13872155 -515.60238 0 64392 -515.60238 -515.60238 0.013674508 0.0023572006 0.037322566 0.0013437566 -515.60238 0 Loop time of 0.460444 on 1 procs for 270 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 = -515.602376623 -515.602378798 -515.602378798 Force two-norm initial, final = 0.0225318 3.26319e-05 Force max component initial, final = 0.0159631 2.94862e-05 Final line search alpha, max atom move = 1 2.94862e-05 Iterations, force evaluations = 270 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41371 | 0.41371 | 0.41371 | 0.0 | 89.85 Neigh | 0.0014398 | 0.0014398 | 0.0014398 | 0.0 | 0.31 Comm | 0.010667 | 0.010667 | 0.010667 | 0.0 | 2.32 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.01 Modify | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 0.07 Other | | 0.03425 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28014 ave 28014 max 28014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28014 Ave neighs/atom = 241.5 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 : 64392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64392 -515.60599 -515.60599 -12.87606 4.8005832 -23.174844 -20.253919 -515.60599 0 64400 -515.606 -515.606 1.2467343 10.718181 -3.2910839 -3.6868941 -515.606 0 64500 -515.606 -515.606 0.31267487 0.68696488 0.41722013 -0.16616039 -515.606 0 64600 -515.606 -515.606 0.035599792 0.041704236 0.048616796 0.016478342 -515.606 0 64700 -515.606 -515.606 0.021576556 0.029147882 -0.0066090241 0.042190809 -515.606 0 64800 -515.606 -515.606 0.0048759657 0.0051752263 0.0017709933 0.0076816776 -515.606 0 64806 -515.606 -515.606 -1.0844779e-05 -0.0019452932 0.0013886492 0.00052410969 -515.606 0 Loop time of 0.710256 on 1 procs for 414 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 = -515.605994016 -515.605996633 -515.605996633 Force two-norm initial, final = 0.0257559 1.95674e-06 Force max component initial, final = 0.0183089 1.53683e-06 Final line search alpha, max atom move = 1 1.53683e-06 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63817 | 0.63817 | 0.63817 | 0.0 | 89.85 Neigh | 0.001092 | 0.001092 | 0.001092 | 0.0 | 0.15 Comm | 0.017108 | 0.017108 | 0.017108 | 0.0 | 2.41 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.07 Other | | 0.05328 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28014 ave 28014 max 28014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28014 Ave neighs/atom = 241.5 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 : 64806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64806 -515.61006 -515.61006 -14.374414 5.8367267 -26.19599 -22.763979 -515.61006 0 64900 -515.61007 -515.61007 -0.56175644 -0.71826462 -1.2249303 0.25792564 -515.61007 0 65000 -515.61007 -515.61007 -0.046741586 0.42213428 0.0066156212 -0.56897466 -515.61007 0 65100 -515.61007 -515.61007 0.076866163 0.073429198 0.0014193257 0.15574996 -515.61007 0 65200 -515.61007 -515.61007 -0.022617641 -0.024765995 -0.020199431 -0.022887496 -515.61007 0 65300 -515.61007 -515.61007 -4.4139433e-05 9.8272525e-05 -0.00021731485 -1.3375971e-05 -515.61007 0 65370 -515.61007 -515.61007 -3.0224796e-06 -5.4878667e-06 -8.1992595e-07 -2.759646e-06 -515.61007 0 Loop time of 0.987131 on 1 procs for 564 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 = -515.6100628 -515.610065906 -515.610065906 Force two-norm initial, final = 0.0290069 6.11554e-09 Force max component initial, final = 0.0206955 4.3355e-09 Final line search alpha, max atom move = 1 4.3355e-09 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88402 | 0.88402 | 0.88402 | 0.0 | 89.55 Neigh | 0.0028591 | 0.0028591 | 0.0028591 | 0.0 | 0.29 Comm | 0.024156 | 0.024156 | 0.024156 | 0.0 | 2.45 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00067091 | 0.00067091 | 0.00067091 | 0.0 | 0.07 Other | | 0.0753 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28014 ave 28014 max 28014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28014 Ave neighs/atom = 241.5 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 : 65370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65370 -515.61457 -515.61457 -15.776217 7.0365635 -29.157165 -25.208049 -515.61457 0 65400 -515.61458 -515.61458 -5.0182319 -4.9668954 -5.7457672 -4.342033 -515.61458 0 65500 -515.61458 -515.61458 0.099501111 0.21779676 0.071950995 0.0087555803 -515.61458 0 65600 -515.61458 -515.61458 -0.083824298 -0.070572276 -0.086512664 -0.094387954 -515.61458 0 65700 -515.61458 -515.61458 0.015647456 -0.0072342569 0.021052154 0.033124472 -515.61458 0 65726 -515.61458 -515.61458 -0.0098281417 -0.016854527 -0.0051504068 -0.0074794912 -515.61458 0 Loop time of 0.613381 on 1 procs for 356 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 = -515.614571902 -515.614575533 -515.614575533 Force two-norm initial, final = 0.0322174 2.05331e-05 Force max component initial, final = 0.0230347 1.33152e-05 Final line search alpha, max atom move = 1 1.33152e-05 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54845 | 0.54845 | 0.54845 | 0.0 | 89.41 Neigh | 0.0039084 | 0.0039084 | 0.0039084 | 0.0 | 0.64 Comm | 0.014642 | 0.014642 | 0.014642 | 0.0 | 2.39 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.07 Other | | 0.04586 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28018 ave 28018 max 28018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28018 Ave neighs/atom = 241.534 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65726 -515.61951 -515.61951 -17.091792 8.3954024 -32.09241 -27.57837 -515.61951 0 65800 -515.61951 -515.61951 0.000724134 0.13218134 -0.12198728 -0.0080216545 -515.61951 0 65900 -515.61951 -515.61951 0.00040836734 0.022759361 0.010087854 -0.031622112 -515.61951 0 65957 -515.61951 -515.61951 -0.00026649672 -0.0007913235 0.00127083 -0.0012789966 -515.61951 0 Loop time of 0.398619 on 1 procs for 231 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 = -515.619509006 -515.619513192 -515.619513192 Force two-norm initial, final = 0.0354033 1.63088e-06 Force max component initial, final = 0.0253533 1.01042e-06 Final line search alpha, max atom move = 1 1.01042e-06 Iterations, force evaluations = 231 462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35609 | 0.35609 | 0.35609 | 0.0 | 89.33 Neigh | 0.0033228 | 0.0033228 | 0.0033228 | 0.0 | 0.83 Comm | 0.0093307 | 0.0093307 | 0.0093307 | 0.0 | 2.34 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.06 Other | | 0.02957 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28018 ave 28018 max 28018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28018 Ave neighs/atom = 241.534 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65957 -515.62486 -515.62486 -18.278575 9.9887272 -34.983665 -29.840788 -515.62486 0 66000 -515.62487 -515.62487 -0.62630735 0.13156775 -1.0752391 -0.93525071 -515.62487 0 66100 -515.62487 -515.62487 0.0053720225 0.00035785441 0.011310707 0.0044475059 -515.62487 0 66200 -515.62487 -515.62487 -3.565159e-05 -6.21393e-05 -4.8509593e-06 -3.9964511e-05 -515.62487 0 66300 -515.62487 -515.62487 5.8113638e-07 3.18591e-06 -2.1580063e-06 7.1550544e-07 -515.62487 0 66400 -515.62487 -515.62487 -3.981178e-08 -1.4334109e-08 4.3424756e-08 -1.4852599e-07 -515.62487 0 66427 -515.62487 -515.62487 2.1758223e-09 4.5035266e-10 1.5698772e-09 4.5072371e-09 -515.62487 0 Loop time of 0.78832 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 = -515.624860592 -515.624865354 -515.624865354 Force two-norm initial, final = 0.0385508 7.02618e-12 Force max component initial, final = 0.0276371 3.56071e-12 Final line search alpha, max atom move = 1 3.56071e-12 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7049 | 0.7049 | 0.7049 | 0.0 | 89.42 Neigh | 0.0051727 | 0.0051727 | 0.0051727 | 0.0 | 0.66 Comm | 0.018574 | 0.018574 | 0.018574 | 0.0 | 2.36 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.06 Other | | 0.05906 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5678 ave 5678 max 5678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28018 ave 28018 max 28018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28018 Ave neighs/atom = 241.534 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66427 -515.63061 -515.63061 -19.349651 11.791126 -37.844351 -31.995727 -515.63061 0 66500 -515.63062 -515.63062 -0.52753225 0.40903803 -3.4838089 1.4921741 -515.63062 0 66600 -515.63062 -515.63062 -0.13150384 -0.26774632 0.44586412 -0.57262932 -515.63062 0 66700 -515.63062 -515.63062 -0.070608895 -0.11746607 -0.047553636 -0.046806977 -515.63062 0 66800 -515.63062 -515.63062 -0.00018763174 0.00035763362 -0.0014781369 0.00055760801 -515.63062 0 66900 -515.63062 -515.63062 2.5982985e-05 2.5161857e-05 2.9210457e-05 2.3576641e-05 -515.63062 0 67000 -515.63062 -515.63062 4.1056466e-08 -1.0861331e-07 -1.3488966e-08 2.4527167e-07 -515.63062 0 67002 -515.63062 -515.63062 2.9263984e-08 4.5045101e-08 3.5439922e-08 7.3069276e-09 -515.63062 0 Loop time of 0.97326 on 1 procs for 575 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.630611966 -515.630617314 -515.630617314 Force two-norm initial, final = 0.0416702 6.77356e-11 Force max component initial, final = 0.0298967 3.55845e-11 Final line search alpha, max atom move = 1 3.55845e-11 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87344 | 0.87344 | 0.87344 | 0.0 | 89.74 Neigh | 0.0021608 | 0.0021608 | 0.0021608 | 0.0 | 0.22 Comm | 0.023237 | 0.023237 | 0.023237 | 0.0 | 2.39 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.06 Other | | 0.07366 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28018 ave 28018 max 28018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28018 Ave neighs/atom = 241.534 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 : 67002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67002 -515.63675 -515.63675 -20.282434 13.83864 -40.661477 -34.024465 -515.63675 0 67100 -515.63675 -515.63675 0.010351981 -0.032904972 0.082207793 -0.018246878 -515.63675 0 67200 -515.63675 -515.63675 0.0072626937 -0.047822273 0.10884506 -0.039234706 -515.63675 0 67300 -515.63675 -515.63675 0.0021130793 -0.022682655 0.019581084 0.0094408088 -515.63675 0 67400 -515.63675 -515.63675 4.5095182e-05 -5.8718836e-05 0.0001106339 8.337048e-05 -515.63675 0 67456 -515.63675 -515.63675 1.1101449e-07 -5.4811695e-08 -2.2375949e-07 6.1161464e-07 -515.63675 0 Loop time of 0.767926 on 1 procs for 454 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.636747292 -515.63675323 -515.63675323 Force two-norm initial, final = 0.0447576 2.31344e-09 Force max component initial, final = 0.0321218 4.83162e-10 Final line search alpha, max atom move = 1 4.83162e-10 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68914 | 0.68914 | 0.68914 | 0.0 | 89.74 Neigh | 0.0022311 | 0.0022311 | 0.0022311 | 0.0 | 0.29 Comm | 0.018303 | 0.018303 | 0.018303 | 0.0 | 2.38 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.07 Other | | 0.05764 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5677 ave 5677 max 5677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28049 ave 28049 max 28049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28049 Ave neighs/atom = 241.802 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 : 67456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67456 -515.64325 -515.64325 -21.062941 16.154959 -43.431298 -35.912485 -515.64325 0 67500 -515.64326 -515.64326 0.19010372 -0.091424474 0.71462641 -0.052890787 -515.64326 0 67600 -515.64326 -515.64326 0.043514544 0.20488599 -0.15429742 0.079955071 -515.64326 0 67700 -515.64326 -515.64326 0.0051769554 0.0069836844 0.0063393951 0.0022077868 -515.64326 0 67800 -515.64326 -515.64326 3.4980742e-05 3.9896818e-05 0.00018545337 -0.00012040797 -515.64326 0 67802 -515.64326 -515.64326 1.2454135e-05 -1.2907629e-05 2.536591e-05 2.4904123e-05 -515.64326 0 Loop time of 0.595825 on 1 procs for 346 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 = -515.643249644 -515.643256162 -515.643256162 Force two-norm initial, final = 0.0478178 3.59355e-08 Force max component initial, final = 0.0343094 2.00382e-08 Final line search alpha, max atom move = 1 2.00382e-08 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53212 | 0.53212 | 0.53212 | 0.0 | 89.31 Neigh | 0.004091 | 0.004091 | 0.004091 | 0.0 | 0.69 Comm | 0.014414 | 0.014414 | 0.014414 | 0.0 | 2.42 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.07 Other | | 0.0447 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5677 ave 5677 max 5677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28058 ave 28058 max 28058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28058 Ave neighs/atom = 241.879 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 : 67802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67802 -515.6501 -515.6501 -21.678711 18.762728 -46.150637 -37.648224 -515.6501 0 67900 -515.65011 -515.65011 0.60652409 0.53468933 0.25330316 1.0315798 -515.65011 0 68000 -515.65011 -515.65011 -0.0094805371 -0.078473272 0.0082164039 0.041815257 -515.65011 0 68100 -515.65011 -515.65011 -0.0085349507 -0.008170385 -0.0078895856 -0.0095448815 -515.65011 0 68200 -515.65011 -515.65011 -0.00073884748 0.0017909389 -0.0019360998 -0.0020713815 -515.65011 0 68300 -515.65011 -515.65011 -5.1277635e-07 -5.6828933e-07 -3.9675303e-07 -5.732867e-07 -515.65011 0 68311 -515.65011 -515.65011 2.2220615e-08 2.8873678e-07 -2.4334839e-07 2.127346e-08 -515.65011 0 Loop time of 0.922935 on 1 procs for 509 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 = -515.650101047 -515.650108128 -515.650108128 Force two-norm initial, final = 0.0508598 3.06034e-10 Force max component initial, final = 0.0364571 2.28084e-10 Final line search alpha, max atom move = 1 2.28084e-10 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82271 | 0.82271 | 0.82271 | 0.0 | 89.14 Neigh | 0.006084 | 0.006084 | 0.006084 | 0.0 | 0.66 Comm | 0.022214 | 0.022214 | 0.022214 | 0.0 | 2.41 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.07 Other | | 0.07115 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5677 ave 5677 max 5677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28058 ave 28058 max 28058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28058 Ave neighs/atom = 241.879 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 : 68311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68311 -515.65728 -515.65728 -22.115932 21.68463 -48.81458 -39.217846 -515.65728 0 68400 -515.65729 -515.65729 -0.00090610586 0.026149256 0.010038402 -0.038905976 -515.65729 0 68500 -515.65729 -515.65729 0.0018255785 -0.0018489579 -0.019189608 0.026515302 -515.65729 0 68600 -515.65729 -515.65729 -1.6196452e-07 2.0858991e-05 -4.3410461e-06 -1.7003839e-05 -515.65729 0 68700 -515.65729 -515.65729 7.2429377e-07 7.1627254e-07 7.6552737e-07 6.910814e-07 -515.65729 0 68760 -515.65729 -515.65729 -9.6235457e-09 -7.591589e-08 3.3170978e-08 1.3874274e-08 -515.65729 0 Loop time of 0.781079 on 1 procs for 449 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 = -515.657282541 -515.657290159 -515.657290159 Force two-norm initial, final = 0.0538939 6.88795e-11 Force max component initial, final = 0.0385609 5.99679e-11 Final line search alpha, max atom move = 1 5.99679e-11 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69725 | 0.69725 | 0.69725 | 0.0 | 89.27 Neigh | 0.0031579 | 0.0031579 | 0.0031579 | 0.0 | 0.40 Comm | 0.019316 | 0.019316 | 0.019316 | 0.0 | 2.47 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.07 Other | | 0.06072 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5677 ave 5677 max 5677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28062 ave 28062 max 28062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28062 Ave neighs/atom = 241.914 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 : 68760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68760 -515.66477 -515.66477 -22.380227 24.895779 -51.42073 -40.615731 -515.66477 0 68800 -515.66478 -515.66478 0.16110836 -0.92701742 -2.7737581 4.1841006 -515.66478 0 68900 -515.66478 -515.66478 0.17130151 0.41170044 0.034833463 0.067370623 -515.66478 0 69000 -515.66478 -515.66478 0.033532235 0.15177539 -0.049890662 -0.0012880203 -515.66478 0 69100 -515.66478 -515.66478 -0.061844461 -0.034682445 -0.063825345 -0.087025593 -515.66478 0 69200 -515.66478 -515.66478 -0.00015840414 -0.00016156584 -0.00016473253 -0.00014891406 -515.66478 0 69300 -515.66478 -515.66478 -2.0035626e-08 -2.9860046e-08 -1.9491298e-08 -1.0755533e-08 -515.66478 0 69400 -515.66478 -515.66478 7.4385538e-09 8.7831431e-09 2.8743385e-08 -1.5210867e-08 -515.66478 0 69412 -515.66478 -515.66478 -6.6950167e-09 -5.5293829e-09 -5.9850407e-09 -8.5706266e-09 -515.66478 0 Loop time of 1.09885 on 1 procs for 652 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 = -515.664774204 -515.664782327 -515.664782327 Force two-norm initial, final = 0.0569257 9.63369e-12 Force max component initial, final = 0.040619 6.77022e-12 Final line search alpha, max atom move = 1 6.77022e-12 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98677 | 0.98677 | 0.98677 | 0.0 | 89.80 Neigh | 0.001477 | 0.001477 | 0.001477 | 0.0 | 0.13 Comm | 0.025959 | 0.025959 | 0.025959 | 0.0 | 2.36 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.02 Modify | 0.0016401 | 0.0016401 | 0.0016401 | 0.0 | 0.15 Other | | 0.08281 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5668 ave 5668 max 5668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28078 ave 28078 max 28078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28078 Ave neighs/atom = 242.052 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69412 -515.67255 -515.67255 -22.5117 28.287924 -53.972079 -41.850946 -515.67255 0 69500 -515.67256 -515.67256 -0.0019698626 0.025143456 -0.014076706 -0.016976338 -515.67256 0 69600 -515.67256 -515.67256 -0.0001163721 -0.00013497772 -0.00013185923 -8.2279348e-05 -515.67256 0 69700 -515.67256 -515.67256 1.107593e-05 1.1982126e-05 1.1011699e-05 1.0233965e-05 -515.67256 0 69747 -515.67256 -515.67256 -1.0047614e-07 -2.5976611e-06 -8.3101991e-07 3.1272526e-06 -515.67256 0 Loop time of 0.581424 on 1 procs for 335 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 = -515.672554989 -515.672563581 -515.672563581 Force two-norm initial, final = 0.0599459 3.29127e-09 Force max component initial, final = 0.0426338 2.47028e-09 Final line search alpha, max atom move = 1 2.47028e-09 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51975 | 0.51975 | 0.51975 | 0.0 | 89.39 Neigh | 0.0032659 | 0.0032659 | 0.0032659 | 0.0 | 0.56 Comm | 0.013845 | 0.013845 | 0.013845 | 0.0 | 2.38 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.07 Other | | 0.0441 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5676 ave 5676 max 5676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28078 ave 28078 max 28078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28078 Ave neighs/atom = 242.052 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 : 69747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69747 -515.6806 -515.6806 -22.514543 31.850141 -56.468753 -42.925018 -515.6806 0 69800 -515.68061 -515.68061 -0.0085006269 -0.34020428 -0.39918594 0.71388834 -515.68061 0 69900 -515.68061 -515.68061 -0.0017147968 -0.016961205 0.0032025353 0.0086142789 -515.68061 0 70000 -515.68061 -515.68061 -0.0080893358 -0.003215451 -0.013359277 -0.0076932793 -515.68061 0 70100 -515.68061 -515.68061 -0.00014765371 -0.0001479954 -0.0002343673 -6.0598433e-05 -515.68061 0 70200 -515.68061 -515.68061 -1.4626161e-08 1.203458e-08 -7.920529e-09 -4.7992533e-08 -515.68061 0 70230 -515.68061 -515.68061 2.0188187e-08 1.8556017e-08 2.1667159e-08 2.0341385e-08 -515.68061 0 Loop time of 0.837287 on 1 procs for 483 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 = -515.680602605 -515.680611629 -515.680611629 Force two-norm initial, final = 0.0629608 2.8859e-11 Force max component initial, final = 0.0446053 1.71152e-11 Final line search alpha, max atom move = 1 1.71152e-11 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75116 | 0.75116 | 0.75116 | 0.0 | 89.71 Neigh | 0.0011351 | 0.0011351 | 0.0011351 | 0.0 | 0.14 Comm | 0.020708 | 0.020708 | 0.020708 | 0.0 | 2.47 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.06 Other | | 0.06361 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5676 ave 5676 max 5676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28078 ave 28078 max 28078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28078 Ave neighs/atom = 242.052 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70230 -515.68889 -515.68889 -22.388359 35.574318 -58.907644 -43.831749 -515.68889 0 70300 -515.6889 -515.6889 -2.1730686 -2.1039346 -5.3504711 0.93519994 -515.6889 0 70400 -515.6889 -515.6889 0.079353391 0.013579443 0.0077436435 0.21673709 -515.6889 0 70500 -515.6889 -515.6889 -0.088620706 -0.096377416 -0.15157616 -0.017908544 -515.6889 0 70513 -515.6889 -515.6889 0.011895998 -0.046510384 -0.017398444 0.099596821 -515.6889 0 Loop time of 0.488403 on 1 procs for 283 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.688893558 -515.68890297 -515.68890297 Force two-norm initial, final = 0.0659714 8.90933e-05 Force max component initial, final = 0.046531 7.86713e-05 Final line search alpha, max atom move = 1 7.86713e-05 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43754 | 0.43754 | 0.43754 | 0.0 | 89.59 Neigh | 0.0013981 | 0.0013981 | 0.0013981 | 0.0 | 0.29 Comm | 0.011808 | 0.011808 | 0.011808 | 0.0 | 2.42 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.01 Modify | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.08 Other | | 0.03722 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5676 ave 5676 max 5676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28078 ave 28078 max 28078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28078 Ave neighs/atom = 242.052 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70513 -515.6974 -515.6974 -22.162393 39.300326 -61.30844 -44.479065 -515.6974 0 70600 -515.69741 -515.69741 1.8695593 2.6078144 2.3086365 0.69222688 -515.69741 0 70700 -515.69741 -515.69741 0.70438608 1.5382879 1.1018222 -0.52695181 -515.69741 0 70800 -515.69741 -515.69741 0.26449841 0.35945667 0.17998425 0.2540543 -515.69741 0 70900 -515.69741 -515.69741 0.009978454 -0.027476674 -0.004256994 0.06166903 -515.69741 0 71000 -515.69741 -515.69741 2.801922e-05 0.0002397482 0.0003858742 -0.00054156473 -515.69741 0 71100 -515.69741 -515.69741 5.1149959e-06 1.4048335e-05 -1.1832781e-05 1.3129434e-05 -515.69741 0 71200 -515.69741 -515.69741 4.7095172e-07 1.3027241e-06 -6.9773482e-08 1.7990458e-07 -515.69741 0 71300 -515.69741 -515.69741 6.5445803e-08 5.4103382e-08 6.6345509e-08 7.5888518e-08 -515.69741 0 71307 -515.69741 -515.69741 -2.374318e-08 -2.1086448e-08 1.5705481e-09 -5.1713641e-08 -515.69741 0 Loop time of 1.39471 on 1 procs for 794 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 = -515.697403053 -515.697412809 -515.697412809 Force two-norm initial, final = 0.0689038 5.91208e-11 Force max component initial, final = 0.0484267 4.08479e-11 Final line search alpha, max atom move = 1 4.08479e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2512 | 1.2512 | 1.2512 | 0.0 | 89.71 Neigh | 0.0011001 | 0.0011001 | 0.0011001 | 0.0 | 0.08 Comm | 0.03376 | 0.03376 | 0.03376 | 0.0 | 2.42 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.00089407 | 0.00089407 | 0.00089407 | 0.0 | 0.06 Other | | 0.1076 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5676 ave 5676 max 5676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28077 ave 28077 max 28077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28077 Ave neighs/atom = 242.043 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 : 71307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71307 -515.7061 -515.7061 -21.897968 43.099228 -63.619335 -45.173798 -515.7061 0 71400 -515.70611 -515.70611 -2.2423426 -1.0416552 -3.2657567 -2.4196158 -515.70611 0 71500 -515.70611 -515.70611 -0.049402578 0.17911407 0.301005 -0.6283268 -515.70611 0 71600 -515.70611 -515.70611 0.053627387 0.15560334 0.22849545 -0.22321663 -515.70611 0 71691 -515.70611 -515.70611 -0.0052307014 0.031848405 -0.081915553 0.034375044 -515.70611 0 Loop time of 0.671518 on 1 procs for 384 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 = -515.7061048 -515.706114852 -515.706114852 Force two-norm initial, final = 0.0718778 7.47655e-05 Force max component initial, final = 0.0502513 6.47034e-05 Final line search alpha, max atom move = 1 6.47034e-05 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60019 | 0.60019 | 0.60019 | 0.0 | 89.38 Neigh | 0.0041225 | 0.0041225 | 0.0041225 | 0.0 | 0.61 Comm | 0.015802 | 0.015802 | 0.015802 | 0.0 | 2.35 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.01 Modify | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.07 Other | | 0.0509 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5667 ave 5667 max 5667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28085 ave 28085 max 28085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28085 Ave neighs/atom = 242.112 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 : 71691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71691 -515.71497 -515.71497 -21.566744 46.854239 -65.973925 -45.580545 -515.71497 0 71700 -515.71498 -515.71498 -20.204172 -31.72741 2.3838979 -31.269003 -515.71498 0 71800 -515.71498 -515.71498 0.065331528 -0.23734896 0.11067669 0.32266686 -515.71498 0 71900 -515.71498 -515.71498 0.012564169 0.15516839 0.01248112 -0.12995701 -515.71498 0 72000 -515.71498 -515.71498 0.0047781735 0.026098213 -0.011012399 -0.00075129324 -515.71498 0 72069 -515.71498 -515.71498 -0.00014086761 0.0012670496 -0.00044030058 -0.0012493518 -515.71498 0 Loop time of 0.671158 on 1 procs for 378 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 = -515.71497099 -515.714981302 -515.714981302 Force two-norm initial, final = 0.0747917 1.90211e-06 Force max component initial, final = 0.0521103 1.00076e-06 Final line search alpha, max atom move = 1 1.00076e-06 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60159 | 0.60159 | 0.60159 | 0.0 | 89.64 Neigh | 0.0021739 | 0.0021739 | 0.0021739 | 0.0 | 0.32 Comm | 0.015841 | 0.015841 | 0.015841 | 0.0 | 2.36 Output | 0.00078988 | 0.00078988 | 0.00078988 | 0.0 | 0.12 Modify | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.07 Other | | 0.05032 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5675 ave 5675 max 5675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28085 ave 28085 max 28085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28085 Ave neighs/atom = 242.112 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 : 72069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72069 -515.72397 -515.72397 -21.166255 50.50457 -68.105189 -45.898146 -515.72397 0 72100 -515.72398 -515.72398 0.72892501 0.73779779 1.0455513 0.40342589 -515.72398 0 72200 -515.72398 -515.72398 0.012118096 0.018748201 0.017063565 0.00054252279 -515.72398 0 72300 -515.72398 -515.72398 3.1536379e-05 -1.3658736e-06 5.9845978e-05 3.6129033e-05 -515.72398 0 72394 -515.72398 -515.72398 1.1210512e-06 1.377686e-06 1.07126e-06 9.142075e-07 -515.72398 0 Loop time of 0.563408 on 1 procs for 325 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 = -515.723972396 -515.723982897 -515.723982897 Force two-norm initial, final = 0.0775487 2.09091e-09 Force max component initial, final = 0.0537929 1.08812e-09 Final line search alpha, max atom move = 1 1.08812e-09 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50508 | 0.50508 | 0.50508 | 0.0 | 89.65 Neigh | 0.0017719 | 0.0017719 | 0.0017719 | 0.0 | 0.31 Comm | 0.013305 | 0.013305 | 0.013305 | 0.0 | 2.36 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.01 Modify | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.07 Other | | 0.04276 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5675 ave 5675 max 5675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28085 ave 28085 max 28085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28085 Ave neighs/atom = 242.112 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 : 72394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72394 -515.73308 -515.73308 -20.709195 54.132757 -70.252251 -46.008092 -515.73308 0 72400 -515.73309 -515.73309 4.1823157 5.9487883 2.3339786 4.2641802 -515.73309 0 72500 -515.73309 -515.73309 0.096044169 0.21685091 0.38070204 -0.30942045 -515.73309 0 72600 -515.73309 -515.73309 0.047773909 -0.092866219 0.071908027 0.16427992 -515.73309 0 72700 -515.73309 -515.73309 0.016749004 0.0055221146 0.0045294363 0.040195462 -515.73309 0 72800 -515.73309 -515.73309 -5.253061e-05 0.00021362093 0.00019866915 -0.00056988191 -515.73309 0 72900 -515.73309 -515.73309 1.3207545e-07 -6.6319409e-07 8.7941646e-07 1.8000398e-07 -515.73309 0 73000 -515.73309 -515.73309 1.8442448e-08 1.0988495e-08 1.9755024e-09 4.2363346e-08 -515.73309 0 73016 -515.73309 -515.73309 8.2852331e-09 -2.5028171e-08 -2.9352126e-08 7.9235997e-08 -515.73309 0 Loop time of 1.07259 on 1 procs for 622 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.733078327 -515.733088969 -515.733088969 Force two-norm initial, final = 0.0802669 7.083e-11 Force max component initial, final = 0.055488 6.25838e-11 Final line search alpha, max atom move = 1 6.25838e-11 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96227 | 0.96227 | 0.96227 | 0.0 | 89.71 Neigh | 0.0029101 | 0.0029101 | 0.0029101 | 0.0 | 0.27 Comm | 0.025364 | 0.025364 | 0.025364 | 0.0 | 2.36 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.02 Modify | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.06 Other | | 0.08115 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5675 ave 5675 max 5675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28085 ave 28085 max 28085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28085 Ave neighs/atom = 242.112 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 : 73016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73016 -515.74226 -515.74226 -20.194308 57.699031 -72.332336 -45.949618 -515.74226 0 73100 -515.74227 -515.74227 -0.88367126 -0.75369583 -1.1369939 -0.76032399 -515.74227 0 73200 -515.74227 -515.74227 -0.0010639713 -0.007854688 0.00087900327 0.0037837709 -515.74227 0 73212 -515.74227 -515.74227 -7.8619767e-05 -0.00027251301 0.00010560133 -6.8947621e-05 -515.74227 0 Loop time of 0.347182 on 1 procs for 196 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 = -515.742256771 -515.742267499 -515.742267499 Force two-norm initial, final = 0.0828996 5.18512e-07 Force max component initial, final = 0.0571301 2.15229e-07 Final line search alpha, max atom move = 1 2.15229e-07 Iterations, force evaluations = 196 392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31021 | 0.31021 | 0.31021 | 0.0 | 89.35 Neigh | 0.0023518 | 0.0023518 | 0.0023518 | 0.0 | 0.68 Comm | 0.0082264 | 0.0082264 | 0.0082264 | 0.0 | 2.37 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.02 Modify | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.06 Other | | 0.0261 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5675 ave 5675 max 5675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28079 ave 28079 max 28079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28079 Ave neighs/atom = 242.06 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73212 -515.75147 -515.75147 -19.631761 61.179879 -74.342215 -45.732947 -515.75147 0 73300 -515.75149 -515.75149 -0.65156339 -0.15421083 0.070405583 -1.8708849 -515.75149 0 73399 -515.75149 -515.75149 0.060882473 0.096791772 0.05348874 0.032366906 -515.75149 0 Loop time of 0.329554 on 1 procs for 187 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.751474432 -515.75148519 -515.75148519 Force two-norm initial, final = 0.0854383 9.40377e-05 Force max component initial, final = 0.0587168 7.64444e-05 Final line search alpha, max atom move = 1 7.64444e-05 Iterations, force evaluations = 187 374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29504 | 0.29504 | 0.29504 | 0.0 | 89.53 Neigh | 0.0011339 | 0.0011339 | 0.0011339 | 0.0 | 0.34 Comm | 0.0078712 | 0.0078712 | 0.0078712 | 0.0 | 2.39 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.01 Modify | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.06 Other | | 0.02528 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28079 ave 28079 max 28079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28079 Ave neighs/atom = 242.06 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 : 73399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73399 -515.7607 -515.7607 -18.965922 64.655167 -76.223261 -45.32967 -515.7607 0 73400 -515.7607 -515.7607 24.205756 33.722339 12.978011 25.916918 -515.7607 0 73500 -515.76071 -515.76071 -0.31887923 -0.43859538 -0.35574803 -0.16229427 -515.76071 0 73600 -515.76071 -515.76071 -0.11578524 0.0041682215 -0.24047514 -0.11104879 -515.76071 0 73700 -515.76071 -515.76071 -0.062394102 0.016356942 -0.12754258 -0.07599667 -515.76071 0 73800 -515.76071 -515.76071 -0.0071663233 -0.0092253486 -0.0019174093 -0.010356212 -515.76071 0 73842 -515.76071 -515.76071 0.00040667043 0.00089462968 -0.00026472502 0.00059010663 -515.76071 0 Loop time of 0.781757 on 1 procs for 443 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.760696824 -515.760707584 -515.760707584 Force two-norm initial, final = 0.0878783 8.92336e-07 Force max component initial, final = 0.0602016 7.06552e-07 Final line search alpha, max atom move = 1 7.06552e-07 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70024 | 0.70024 | 0.70024 | 0.0 | 89.57 Neigh | 0.0017209 | 0.0017209 | 0.0017209 | 0.0 | 0.22 Comm | 0.018722 | 0.018722 | 0.018722 | 0.0 | 2.39 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.07 Other | | 0.06044 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5656 ave 5656 max 5656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28086 ave 28086 max 28086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28086 Ave neighs/atom = 242.121 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 : 73842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73842 -515.76989 -515.76989 -18.382694 67.825644 -78.134658 -44.839068 -515.76989 0 73900 -515.7699 -515.7699 -0.71571096 -0.54397635 -0.045592787 -1.5575637 -515.7699 0 74000 -515.7699 -515.7699 -0.002792559 0.00066533411 0.0058416328 -0.014884644 -515.7699 0 74069 -515.7699 -515.7699 0.00018010527 -0.00046117353 0.0010028592 -1.3698682e-06 -515.7699 0 Loop time of 0.391209 on 1 procs for 227 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 = -515.769888483 -515.769899139 -515.769899139 Force two-norm initial, final = 0.0901997 8.97678e-07 Force max component initial, final = 0.0617105 7.92069e-07 Final line search alpha, max atom move = 1 7.92069e-07 Iterations, force evaluations = 227 454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34844 | 0.34844 | 0.34844 | 0.0 | 89.07 Neigh | 0.0044351 | 0.0044351 | 0.0044351 | 0.0 | 1.13 Comm | 0.009387 | 0.009387 | 0.009387 | 0.0 | 2.40 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.06 Other | | 0.02866 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28078 ave 28078 max 28078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28078 Ave neighs/atom = 242.052 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 : 74069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74069 -515.77901 -515.77901 -17.70018 70.965746 -79.909666 -44.156621 -515.77901 0 74100 -515.77902 -515.77902 0.60508115 1.7268242 3.5568884 -3.4684691 -515.77902 0 74200 -515.77902 -515.77902 0.088466415 1.1004984 -1.1577243 0.32262511 -515.77902 0 74300 -515.77902 -515.77902 0.092457429 0.038108217 0.10949721 0.12976686 -515.77902 0 74400 -515.77902 -515.77902 0.025719688 0.014149924 0.063849781 -0.000840639 -515.77902 0 74450 -515.77902 -515.77902 -0.011351428 -0.015792924 -0.013327487 -0.0049338738 -515.77902 0 Loop time of 0.664738 on 1 procs for 381 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 = -515.779012774 -515.779023297 -515.779023297 Force two-norm initial, final = 0.0924043 1.86352e-05 Force max component initial, final = 0.0631116 1.24724e-05 Final line search alpha, max atom move = 1 1.24724e-05 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59545 | 0.59545 | 0.59545 | 0.0 | 89.58 Neigh | 0.0012832 | 0.0012832 | 0.0012832 | 0.0 | 0.19 Comm | 0.015782 | 0.015782 | 0.015782 | 0.0 | 2.37 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.06 Other | | 0.05168 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28078 ave 28078 max 28078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28078 Ave neighs/atom = 242.052 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74450 -515.78803 -515.78803 -16.990382 73.960288 -81.616724 -43.314709 -515.78803 0 74500 -515.78804 -515.78804 -3.348909 2.6823734 -3.8316735 -8.8974268 -515.78804 0 74600 -515.78804 -515.78804 0.0045860222 -0.026882574 -0.017424742 0.058065383 -515.78804 0 74700 -515.78804 -515.78804 0.00012355656 -0.0018536794 0.0010573418 0.0011670073 -515.78804 0 74800 -515.78804 -515.78804 3.086881e-06 -2.7254037e-05 5.1291571e-05 -1.4776891e-05 -515.78804 0 74900 -515.78804 -515.78804 6.2948657e-09 -3.7218742e-09 1.2345797e-08 1.0260674e-08 -515.78804 0 74916 -515.78804 -515.78804 -1.4406108e-07 -2.2336881e-07 -8.7786202e-08 -1.2102824e-07 -515.78804 0 Loop time of 0.824549 on 1 procs for 466 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 = -515.788032243 -515.788042573 -515.788042573 Force two-norm initial, final = 0.0944855 2.16924e-10 Force max component initial, final = 0.064459 1.76403e-10 Final line search alpha, max atom move = 1 1.76403e-10 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73915 | 0.73915 | 0.73915 | 0.0 | 89.64 Neigh | 0.002203 | 0.002203 | 0.002203 | 0.0 | 0.27 Comm | 0.019961 | 0.019961 | 0.019961 | 0.0 | 2.42 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 0.07 Other | | 0.06255 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28077 ave 28077 max 28077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28077 Ave neighs/atom = 242.043 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 : 74916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74916 -515.79691 -515.79691 -16.220413 76.840516 -83.207361 -42.294394 -515.79691 0 75000 -515.79692 -515.79692 1.0519333 1.9547568 1.3155982 -0.11455519 -515.79692 0 75100 -515.79692 -515.79692 0.099742131 0.32758494 -0.093052789 0.064694237 -515.79692 0 75200 -515.79692 -515.79692 0.065856547 -0.007191917 0.06346105 0.14130051 -515.79692 0 75228 -515.79692 -515.79692 0.03369623 0.070166717 0.009649637 0.021272337 -515.79692 0 Loop time of 0.529542 on 1 procs for 312 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 = -515.796908529 -515.796918627 -515.796918627 Force two-norm initial, final = 0.0964298 6.25696e-05 Force max component initial, final = 0.0657145 5.54126e-05 Final line search alpha, max atom move = 1 5.54126e-05 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47547 | 0.47547 | 0.47547 | 0.0 | 89.79 Neigh | 0.0022988 | 0.0022988 | 0.0022988 | 0.0 | 0.43 Comm | 0.012457 | 0.012457 | 0.012457 | 0.0 | 2.35 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.01 Modify | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.08 Other | | 0.03882 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28069 ave 28069 max 28069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28069 Ave neighs/atom = 241.974 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 : 75228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75228 -515.8056 -515.8056 -15.39695 79.61996 -84.71236 -41.098449 -515.8056 0 75300 -515.80561 -515.80561 -0.85140595 -2.5595586 0.13157097 -0.12623017 -515.80561 0 75400 -515.80561 -515.80561 -0.12433398 -0.2334765 -0.11588761 -0.023637841 -515.80561 0 75462 -515.80561 -515.80561 -0.023751263 -0.041477794 -0.0010014039 -0.028774592 -515.80561 0 Loop time of 0.433925 on 1 procs for 234 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 = -515.805602543 -515.805612359 -515.805612359 Force two-norm initial, final = 0.0982623 4.39565e-05 Force max component initial, final = 0.0669023 3.27558e-05 Final line search alpha, max atom move = 1 3.27558e-05 Iterations, force evaluations = 234 468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38843 | 0.38843 | 0.38843 | 0.0 | 89.52 Neigh | 0.0016441 | 0.0016441 | 0.0016441 | 0.0 | 0.38 Comm | 0.010193 | 0.010193 | 0.010193 | 0.0 | 2.35 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.07 Other | | 0.03332 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28077 ave 28077 max 28077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28077 Ave neighs/atom = 242.043 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 : 75462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75462 -515.81407 -515.81407 -14.639597 82.042264 -86.142929 -39.818126 -515.81407 0 75500 -515.81408 -515.81408 -0.32363297 0.14471165 -0.1296217 -0.98598887 -515.81408 0 75600 -515.81408 -515.81408 -0.047321125 -0.038803542 -0.040850905 -0.062308928 -515.81408 0 75665 -515.81408 -515.81408 0.012210522 0.039904463 -0.0091630016 0.0058901039 -515.81408 0 Loop time of 0.366659 on 1 procs for 203 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 = -515.814074557 -515.814084035 -515.814084035 Force two-norm initial, final = 0.0998823 3.34504e-05 Force max component initial, final = 0.0680314 3.15129e-05 Final line search alpha, max atom move = 1 3.15129e-05 Iterations, force evaluations = 203 406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3261 | 0.3261 | 0.3261 | 0.0 | 88.94 Neigh | 0.0031023 | 0.0031023 | 0.0031023 | 0.0 | 0.85 Comm | 0.0087554 | 0.0087554 | 0.0087554 | 0.0 | 2.39 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.06 Other | | 0.0284 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28077 ave 28077 max 28077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28077 Ave neighs/atom = 242.043 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 : 75665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75665 -515.82228 -515.82228 -13.77217 84.468787 -87.474782 -38.310515 -515.82228 0 75700 -515.82229 -515.82229 1.0827739 0.86254808 1.4608755 0.92489821 -515.82229 0 75800 -515.82229 -515.82229 -0.084047682 0.011595363 -0.22686664 -0.036871772 -515.82229 0 75900 -515.82229 -515.82229 -4.1668945e-05 -4.6813917e-05 -6.0199381e-05 -1.7993537e-05 -515.82229 0 76000 -515.82229 -515.82229 -4.2754457e-06 -4.0403246e-05 1.5048302e-05 1.2528607e-05 -515.82229 0 76100 -515.82229 -515.82229 -1.2292008e-07 -1.8239541e-07 -6.0827508e-08 -1.2553733e-07 -515.82229 0 76168 -515.82229 -515.82229 -8.8401093e-09 -1.2436258e-08 2.5942273e-08 -4.0026342e-08 -515.82229 0 Loop time of 0.866538 on 1 procs for 503 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 = -515.822284289 -515.822293412 -515.822293412 Force two-norm initial, final = 0.101427 4.22594e-11 Force max component initial, final = 0.0690826 3.16106e-11 Final line search alpha, max atom move = 1 3.16106e-11 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7772 | 0.7772 | 0.7772 | 0.0 | 89.69 Neigh | 0.0026791 | 0.0026791 | 0.0026791 | 0.0 | 0.31 Comm | 0.020332 | 0.020332 | 0.020332 | 0.0 | 2.35 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00055814 | 0.00055814 | 0.00055814 | 0.0 | 0.06 Other | | 0.06566 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28077 ave 28077 max 28077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28077 Ave neighs/atom = 242.043 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 : 76168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76168 -515.83019 -515.83019 -12.93449 86.579973 -88.690474 -36.69297 -515.83019 0 76200 -515.8302 -515.8302 -2.3049268 -4.0459684 4.7049921 -7.573804 -515.8302 0 76300 -515.8302 -515.8302 -1.4968824 -1.6629212 -1.4342527 -1.3934732 -515.8302 0 76400 -515.8302 -515.8302 -0.44000967 -0.60801539 -0.19476007 -0.51725356 -515.8302 0 76500 -515.8302 -515.8302 -0.12711234 -0.23526855 0.067726564 -0.21379505 -515.8302 0 76579 -515.8302 -515.8302 -0.0067662351 -0.0087019528 -0.0046550583 -0.006941694 -515.8302 0 Loop time of 0.719383 on 1 procs for 411 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 = -515.830191119 -515.830199834 -515.830199834 Force two-norm initial, final = 0.102752 9.81744e-06 Force max component initial, final = 0.070042 6.87187e-06 Final line search alpha, max atom move = 1 6.87187e-06 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64361 | 0.64361 | 0.64361 | 0.0 | 89.47 Neigh | 0.0021603 | 0.0021603 | 0.0021603 | 0.0 | 0.30 Comm | 0.017194 | 0.017194 | 0.017194 | 0.0 | 2.39 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.06 Other | | 0.05584 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28077 ave 28077 max 28077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28077 Ave neighs/atom = 242.043 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 : 76579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76579 -515.83775 -515.83775 -12.073672 88.520493 -89.817244 -34.924264 -515.83775 0 76600 -515.83776 -515.83776 -5.4361582 -9.6438221 0.068698996 -6.7333515 -515.83776 0 76700 -515.83776 -515.83776 0.069479563 0.021846804 -0.11671387 0.30330576 -515.83776 0 76800 -515.83776 -515.83776 5.2038946e-05 -2.1466216e-05 -6.5127099e-05 0.00024271015 -515.83776 0 76900 -515.83776 -515.83776 8.0851569e-06 -1.7552133e-05 7.6825805e-06 3.4125024e-05 -515.83776 0 76976 -515.83776 -515.83776 2.403509e-08 7.7879342e-07 -2.0772026e-07 -4.9896789e-07 -515.83776 0 Loop time of 0.678485 on 1 procs for 397 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.83775405 -515.837762335 -515.837762335 Force two-norm initial, final = 0.103939 8.06288e-10 Force max component initial, final = 0.0709312 6.15002e-10 Final line search alpha, max atom move = 1 6.15002e-10 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60841 | 0.60841 | 0.60841 | 0.0 | 89.67 Neigh | 0.00212 | 0.00212 | 0.00212 | 0.0 | 0.31 Comm | 0.016169 | 0.016169 | 0.016169 | 0.0 | 2.38 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.07 Other | | 0.05122 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28077 ave 28077 max 28077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28077 Ave neighs/atom = 242.043 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 : 76976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76976 -515.84493 -515.84493 -11.180977 90.271906 -90.830555 -32.984281 -515.84493 0 77000 -515.84494 -515.84494 0.46883007 -0.90625712 2.7208009 -0.40805356 -515.84494 0 77100 -515.84494 -515.84494 0.44233735 -0.053429864 0.89504782 0.4853941 -515.84494 0 77200 -515.84494 -515.84494 0.12439874 0.19223427 0.048138958 0.13282301 -515.84494 0 77300 -515.84494 -515.84494 0.018351584 0.012851602 0.023535113 0.018668036 -515.84494 0 77400 -515.84494 -515.84494 -3.5904263e-06 -2.4157842e-05 6.971204e-05 -5.6325478e-05 -515.84494 0 77500 -515.84494 -515.84494 -6.3393233e-08 -2.6773216e-08 -1.031148e-07 -6.0291688e-08 -515.84494 0 77519 -515.84494 -515.84494 2.1225655e-08 2.6937156e-08 2.4948785e-08 1.1791025e-08 -515.84494 0 Loop time of 0.926575 on 1 procs for 543 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.844931908 -515.84493974 -515.84493974 Force two-norm initial, final = 0.104962 4.30916e-11 Force max component initial, final = 0.0717309 2.12717e-11 Final line search alpha, max atom move = 1 2.12717e-11 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83195 | 0.83195 | 0.83195 | 0.0 | 89.79 Neigh | 0.0023096 | 0.0023096 | 0.0023096 | 0.0 | 0.25 Comm | 0.02211 | 0.02211 | 0.02211 | 0.0 | 2.39 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.07 Other | | 0.06947 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5640 ave 5640 max 5640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28085 ave 28085 max 28085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28085 Ave neighs/atom = 242.112 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 : 77519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77519 -515.85168 -515.85168 -10.279762 91.800249 -91.74129 -30.898244 -515.85168 0 77600 -515.85169 -515.85169 -0.13781664 -0.22316902 -0.14893837 -0.041342542 -515.85169 0 77700 -515.85169 -515.85169 -0.0074260239 -0.010293291 -0.0090461224 -0.0029386577 -515.85169 0 77800 -515.85169 -515.85169 -2.901371e-05 -2.6669411e-05 -1.542277e-05 -4.4948948e-05 -515.85169 0 77900 -515.85169 -515.85169 -1.9528553e-06 -1.5565417e-06 -2.4194452e-06 -1.8825792e-06 -515.85169 0 77956 -515.85169 -515.85169 -2.552363e-08 -1.231586e-08 -2.3541254e-08 -4.0713776e-08 -515.85169 0 Loop time of 0.715283 on 1 procs for 437 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 = -515.851683409 -515.851690771 -515.851690771 Force two-norm initial, final = 0.105819 4.69472e-11 Force max component initial, final = 0.0724961 3.21524e-11 Final line search alpha, max atom move = 1 3.21524e-11 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.641 | 0.641 | 0.641 | 0.0 | 89.62 Neigh | 0.0032341 | 0.0032341 | 0.0032341 | 0.0 | 0.45 Comm | 0.017164 | 0.017164 | 0.017164 | 0.0 | 2.40 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.06 Other | | 0.05331 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28085 ave 28085 max 28085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28085 Ave neighs/atom = 242.112 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 : 77956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77956 -515.85797 -515.85797 -9.3618737 93.10987 -92.543744 -28.651747 -515.85797 0 78000 -515.85797 -515.85797 -1.6022306 -1.1859959 -2.0509871 -1.5697088 -515.85797 0 78100 -515.85797 -515.85797 -0.034309429 0.050748397 -0.011313114 -0.14236357 -515.85797 0 78200 -515.85797 -515.85797 0.12605078 0.10085414 0.10831685 0.16898137 -515.85797 0 78300 -515.85797 -515.85797 -0.025200935 -0.039026525 -0.023372551 -0.013203729 -515.85797 0 78400 -515.85797 -515.85797 1.6347847e-06 -5.2860094e-07 1.5194198e-06 3.9135354e-06 -515.85797 0 78500 -515.85797 -515.85797 1.918436e-07 2.260166e-07 -4.71149e-08 3.966291e-07 -515.85797 0 78543 -515.85797 -515.85797 1.0531425e-08 7.7731894e-10 3.2652817e-08 -1.8358603e-09 -515.85797 0 Loop time of 1.05079 on 1 procs for 587 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 = -515.857967277 -515.857974159 -515.857974159 Force two-norm initial, final = 0.106507 2.67453e-11 Force max component initial, final = 0.0735298 2.57872e-11 Final line search alpha, max atom move = 1 2.57872e-11 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94158 | 0.94158 | 0.94158 | 0.0 | 89.61 Neigh | 0.0037408 | 0.0037408 | 0.0037408 | 0.0 | 0.36 Comm | 0.024588 | 0.024588 | 0.024588 | 0.0 | 2.34 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.0007174 | 0.0007174 | 0.0007174 | 0.0 | 0.07 Other | | 0.08003 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28069 ave 28069 max 28069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28069 Ave neighs/atom = 241.974 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 : 78543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78543 -515.86374 -515.86374 -8.4287666 94.195954 -93.234262 -26.247992 -515.86374 0 78600 -515.86375 -515.86375 0.11239016 0.034616811 0.13756416 0.16498951 -515.86375 0 78700 -515.86375 -515.86375 -0.0070502182 0.02504628 0.012251525 -0.05844846 -515.86375 0 78800 -515.86375 -515.86375 -0.00027700831 -0.00024214632 -0.00027331027 -0.00031556835 -515.86375 0 78900 -515.86375 -515.86375 8.7146922e-07 -2.6905819e-06 -1.4038835e-05 1.9343825e-05 -515.86375 0 78994 -515.86375 -515.86375 -1.5542677e-09 -3.560159e-09 1.5161346e-09 -2.6187786e-09 -515.86375 0 Loop time of 0.767477 on 1 procs for 451 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 = -515.863742361 -515.863748761 -515.863748761 Force two-norm initial, final = 0.107028 6.33286e-12 Force max component initial, final = 0.074387 2.81132e-12 Final line search alpha, max atom move = 1 2.81132e-12 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68648 | 0.68648 | 0.68648 | 0.0 | 89.45 Neigh | 0.0032766 | 0.0032766 | 0.0032766 | 0.0 | 0.43 Comm | 0.01827 | 0.01827 | 0.01827 | 0.0 | 2.38 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.07 Other | | 0.05883 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28061 ave 28061 max 28061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28061 Ave neighs/atom = 241.905 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 : 78994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78994 -515.86897 -515.86897 -7.4812321 95.054209 -93.812136 -23.685768 -515.86897 0 79000 -515.86897 -515.86897 -4.1516668 -1.1093727 -6.1450268 -5.2006011 -515.86897 0 79100 -515.86897 -515.86897 -0.09330124 -0.15574843 -0.076047776 -0.04810751 -515.86897 0 79200 -515.86897 -515.86897 -0.0040073596 -0.0054598561 -0.0022761944 -0.0042860283 -515.86897 0 79300 -515.86897 -515.86897 -2.7532504e-07 1.5439487e-05 -1.5592814e-05 -6.7264763e-07 -515.86897 0 79400 -515.86897 -515.86897 -3.1005947e-07 -2.7724153e-07 -6.6362239e-07 1.0685504e-08 -515.86897 0 79432 -515.86897 -515.86897 1.8898195e-09 3.4249004e-09 -1.1431433e-09 3.3877015e-09 -515.86897 0 Loop time of 0.741258 on 1 procs for 438 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 = -515.868967742 -515.868973668 -515.868973668 Force two-norm initial, final = 0.107382 1.17654e-11 Force max component initial, final = 0.0750644 2.85565e-12 Final line search alpha, max atom move = 1 2.85565e-12 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66357 | 0.66357 | 0.66357 | 0.0 | 89.52 Neigh | 0.0045788 | 0.0045788 | 0.0045788 | 0.0 | 0.62 Comm | 0.017458 | 0.017458 | 0.017458 | 0.0 | 2.36 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.07 Other | | 0.055 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28061 ave 28061 max 28061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28061 Ave neighs/atom = 241.905 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 : 79432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79432 -515.8736 -515.8736 -6.5183027 95.681071 -94.273855 -20.962124 -515.8736 0 79500 -515.87361 -515.87361 0.16156158 0.55092125 0.1367332 -0.20296972 -515.87361 0 79600 -515.87361 -515.87361 0.0008291737 0.00089807114 0.0010893139 0.00050013605 -515.87361 0 79700 -515.87361 -515.87361 1.6370557e-05 -6.0705559e-05 6.1312922e-05 4.8504308e-05 -515.87361 0 79771 -515.87361 -515.87361 2.5239459e-07 2.2398992e-07 1.0098681e-06 -4.7667423e-07 -515.87361 0 Loop time of 0.589996 on 1 procs for 339 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.873602865 -515.873608333 -515.873608333 Force two-norm initial, final = 0.107572 1.35517e-09 Force max component initial, final = 0.075559 7.97522e-10 Final line search alpha, max atom move = 1 7.97522e-10 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52745 | 0.52745 | 0.52745 | 0.0 | 89.40 Neigh | 0.0037832 | 0.0037832 | 0.0037832 | 0.0 | 0.64 Comm | 0.013979 | 0.013979 | 0.013979 | 0.0 | 2.37 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.01 Modify | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.06 Other | | 0.04434 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5640 ave 5640 max 5640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28061 ave 28061 max 28061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28061 Ave neighs/atom = 241.905 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 : 79771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79771 -515.87761 -515.87761 -5.5444042 96.072863 -94.620685 -18.085391 -515.87761 0 79800 -515.87761 -515.87761 -0.53650171 -0.51066381 -0.70498817 -0.39385314 -515.87761 0 79900 -515.87761 -515.87761 -0.0063862277 -0.019629404 -0.0058512691 0.00632199 -515.87761 0 80000 -515.87761 -515.87761 -0.028893768 -0.078033925 -0.00019118965 -0.008456188 -515.87761 0 80100 -515.87761 -515.87761 -0.0053367111 -0.0070907839 -0.0035932609 -0.0053260885 -515.87761 0 80200 -515.87761 -515.87761 -1.1134854e-06 -1.1891426e-06 -1.0899491e-06 -1.0613645e-06 -515.87761 0 80273 -515.87761 -515.87761 -1.6830373e-08 -7.0599957e-09 -2.7250073e-08 -1.618105e-08 -515.87761 0 Loop time of 0.848022 on 1 procs for 502 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 = -515.877607648 -515.877612685 -515.877612685 Force two-norm initial, final = 0.107602 2.8852e-11 Force max component initial, final = 0.0758681 2.15201e-11 Final line search alpha, max atom move = 1 2.15201e-11 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76083 | 0.76083 | 0.76083 | 0.0 | 89.72 Neigh | 0.0027835 | 0.0027835 | 0.0027835 | 0.0 | 0.33 Comm | 0.020406 | 0.020406 | 0.020406 | 0.0 | 2.41 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.07 Other | | 0.06326 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28061 ave 28061 max 28061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28061 Ave neighs/atom = 241.905 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 : 80273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80273 -515.88094 -515.88094 -4.5558341 96.229713 -94.848102 -15.049114 -515.88094 0 80300 -515.88095 -515.88095 -2.4122051 -1.5602631 -4.4762486 -1.2001036 -515.88095 0 80400 -515.88095 -515.88095 -0.005604386 0.13400959 -0.15450366 0.0036809178 -515.88095 0 80500 -515.88095 -515.88095 -0.0043600031 -0.0074265281 -0.009578454 0.0039249729 -515.88095 0 80532 -515.88095 -515.88095 -0.00024826387 0.0011276582 -0.0011632367 -0.00070921318 -515.88095 0 Loop time of 0.45517 on 1 procs for 259 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 = -515.880942614 -515.880947257 -515.880947257 Force two-norm initial, final = 0.107476 2.00381e-06 Force max component initial, final = 0.0759916 9.18636e-07 Final line search alpha, max atom move = 1 9.18636e-07 Iterations, force evaluations = 259 518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40945 | 0.40945 | 0.40945 | 0.0 | 89.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010777 | 0.010777 | 0.010777 | 0.0 | 2.37 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.07 Other | | 0.03453 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28069 ave 28069 max 28069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28069 Ave neighs/atom = 241.974 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 : 80532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80532 -515.88357 -515.88357 -3.5566966 96.149089 -94.95905 -11.860129 -515.88357 0 80600 -515.88357 -515.88357 -0.25078984 -0.21978159 -0.31507833 -0.2175096 -515.88357 0 80700 -515.88357 -515.88357 -0.019126763 0.0076264421 -0.021826886 -0.043179846 -515.88357 0 80800 -515.88357 -515.88357 -0.00020635194 0.00063839322 -0.00021820347 -0.0010392456 -515.88357 0 80821 -515.88357 -515.88357 0.00077688179 0.00064162523 0.00096931814 0.00071970201 -515.88357 0 Loop time of 0.494792 on 1 procs for 289 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.883569011 -515.88357331 -515.88357331 Force two-norm initial, final = 0.107204 1.08215e-06 Force max component initial, final = 0.0759277 7.65492e-07 Final line search alpha, max atom move = 1 7.65492e-07 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4432 | 0.4432 | 0.4432 | 0.0 | 89.57 Neigh | 0.0017021 | 0.0017021 | 0.0017021 | 0.0 | 0.34 Comm | 0.011652 | 0.011652 | 0.011652 | 0.0 | 2.35 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.07 Other | | 0.03783 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28069 ave 28069 max 28069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28069 Ave neighs/atom = 241.974 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 : 80821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80821 -515.88545 -515.88545 -2.5432132 95.829918 -94.945219 -8.5143386 -515.88545 0 80900 -515.88545 -515.88545 -0.10730959 -0.1831559 -0.091815789 -0.046957081 -515.88545 0 80949 -515.88545 -515.88545 0.0018503163 -0.018761638 0.008722977 0.01558961 -515.88545 0 Loop time of 0.232178 on 1 procs for 128 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 = -515.88544894 -515.885452954 -515.885452954 Force two-norm initial, final = 0.106789 2.09731e-05 Force max component initial, final = 0.0756755 1.4815e-05 Final line search alpha, max atom move = 1 1.4815e-05 Iterations, force evaluations = 128 256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20802 | 0.20802 | 0.20802 | 0.0 | 89.60 Neigh | 0.0010302 | 0.0010302 | 0.0010302 | 0.0 | 0.44 Comm | 0.0053637 | 0.0053637 | 0.0053637 | 0.0 | 2.31 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.02 Modify | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.07 Other | | 0.01757 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28093 ave 28093 max 28093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28093 Ave neighs/atom = 242.181 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 : 80949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80949 -515.88655 -515.88655 -1.518666 95.25437 -94.805391 -5.0049774 -515.88655 0 81000 -515.88655 -515.88655 0.26190976 0.23706867 0.29737746 0.25128314 -515.88655 0 81100 -515.88655 -515.88655 0.01507184 0.012424507 0.01632935 0.016461662 -515.88655 0 81147 -515.88655 -515.88655 -3.0870387e-05 4.0030719e-05 2.1370707e-05 -0.00015401259 -515.88655 0 Loop time of 0.357381 on 1 procs for 198 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 = -515.886545478 -515.886549279 -515.886549279 Force two-norm initial, final = 0.10623 4.77949e-07 Force max component initial, final = 0.0752208 1.21621e-07 Final line search alpha, max atom move = 1 1.21621e-07 Iterations, force evaluations = 198 396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32096 | 0.32096 | 0.32096 | 0.0 | 89.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0085683 | 0.0085683 | 0.0085683 | 0.0 | 2.40 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.01 Modify | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.09 Other | | 0.02747 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5640 ave 5640 max 5640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28093 ave 28093 max 28093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28093 Ave neighs/atom = 242.181 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 : 81147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81147 -515.88682 -515.88682 -0.48715077 94.480934 -94.561423 -1.3809641 -515.88682 0 81200 -515.88683 -515.88683 -0.36475833 -0.60162573 -0.72928268 0.23663343 -515.88683 0 81300 -515.88683 -515.88683 -0.0014585108 -0.0017117927 -0.00093939026 -0.0017243494 -515.88683 0 81400 -515.88683 -515.88683 -0.00033239485 -0.0001160868 -0.00055427563 -0.00032682212 -515.88683 0 81500 -515.88683 -515.88683 -1.7068325e-07 -2.0180279e-06 7.1796876e-06 -5.6737094e-06 -515.88683 0 81588 -515.88683 -515.88683 -6.0659874e-09 -5.6006449e-09 5.3747591e-09 -1.7972076e-08 -515.88683 0 Loop time of 0.721721 on 1 procs for 441 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 = -515.886822799 -515.886826478 -515.886826478 Force two-norm initial, final = 0.105584 2.41026e-11 Force max component initial, final = 0.0746736 1.41922e-11 Final line search alpha, max atom move = 1 1.41922e-11 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65096 | 0.65096 | 0.65096 | 0.0 | 90.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016716 | 0.016716 | 0.016716 | 0.0 | 2.32 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.06 Other | | 0.05349 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5640 ave 5640 max 5640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28093 ave 28093 max 28093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28093 Ave neighs/atom = 242.181 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:02:21 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.52 3.52 3.52 Created orthogonal box = (0 0 0) to (4.3111 2.48902 117.872) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.74814 4.97803 6.09682 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 1 1 28 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) = 4.41 | 4.41 | 4.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -514.56064 -514.56064 1408.4354 -1668.5078 -1668.5078 7562.3219 -514.56064 0 100 -515.09255 -515.09255 49.493189 309.23601 274.64961 -435.40604 -515.09255 0 200 -515.11662 -515.11662 12.966905 12.417756 60.656984 -34.174023 -515.11662 0 300 -515.11816 -515.11816 -24.620174 -25.237369 12.261246 -60.884399 -515.11816 0 400 -515.1184 -515.1184 -25.495106 -32.668188 -12.22956 -31.587569 -515.1184 0 500 -515.90098 -515.90098 120.81353 275.54872 336.59217 -249.70029 -515.90098 0 600 -515.99785 -515.99785 -103.3324 -222.84083 249.72442 -336.88078 -515.99785 0 700 -516.04239 -516.04239 -39.14761 -0.58169867 -133.38084 16.519708 -516.04239 0 800 -516.06084 -516.06084 342.31118 641.76545 61.365471 323.80263 -516.06084 0 900 -516.0718 -516.0718 -19.228 -6.556583 20.748313 -71.87573 -516.0718 0 1000 -516.07313 -516.07313 -46.984744 -48.123655 -80.445168 -12.38541 -516.07313 0 1100 -516.0749 -516.0749 28.365383 -77.03691 73.621708 88.51135 -516.0749 0 1200 -516.07587 -516.07587 9.2347693 -37.33371 64.420422 0.6175959 -516.07587 0 1300 -516.07655 -516.07655 -26.055775 -34.866654 -11.423688 -31.876985 -516.07655 0 1400 -516.07668 -516.07668 -9.3983447 -20.284361 9.8529314 -17.763604 -516.07668 0 1500 -516.07677 -516.07677 12.128319 19.768744 10.195576 6.4206362 -516.07677 0 1600 -516.07684 -516.07684 -6.765474 10.125182 6.475305 -36.896909 -516.07684 0 1700 -516.07686 -516.07686 23.850817 20.587792 24.63642 26.328239 -516.07686 0 1800 -516.07689 -516.07689 6.7358393 16.540231 0.31316261 3.3541239 -516.07689 0 1900 -516.07689 -516.07689 4.4148659 6.229011 7.8723654 -0.85677881 -516.07689 0 2000 -516.07689 -516.07689 -1.678093 -1.5004666 -2.4661021 -1.0677103 -516.07689 0 2100 -516.07689 -516.07689 -0.27881082 -0.50586139 -0.590756 0.26018492 -516.07689 0 2200 -516.07689 -516.07689 0.68709975 0.63593792 1.3304373 0.094924059 -516.07689 0 2300 -516.07689 -516.07689 0.067841638 0.050872482 0.083720496 0.068931936 -516.07689 0 2400 -516.07689 -516.07689 0.033845859 0.014795167 0.030555902 0.05618651 -516.07689 0 2500 -516.07689 -516.07689 0.00043854071 -0.014099224 0.017241888 -0.0018270421 -516.07689 0 2600 -516.07689 -516.07689 5.9184749e-06 2.1351939e-05 2.9490245e-05 -3.3086759e-05 -516.07689 0 2700 -516.07689 -516.07689 0.0003440452 0.00074324461 -3.3986221e-06 0.00029228961 -516.07689 0 2800 -516.07689 -516.07689 1.7165916e-06 9.4950211e-06 -8.6800169e-06 4.3347708e-06 -516.07689 0 2900 -516.07689 -516.07689 1.7125704e-06 3.8553282e-06 -4.6866083e-07 1.7510439e-06 -516.07689 0 3000 -516.07689 -516.07689 -7.8708778e-08 -2.3489246e-07 -3.9648989e-07 3.9525602e-07 -516.07689 0 3038 -516.07689 -516.07689 -1.8551695e-07 -2.1738657e-07 -1.2789087e-07 -2.1127342e-07 -516.07689 0 Loop time of 5.86623 on 1 procs for 3038 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 = -514.560644765 -516.076892257 -516.076892257 Force two-norm initial, final = 6.91127 2.71512e-10 Force max component initial, final = 5.96995 1.72048e-10 Final line search alpha, max atom move = 1 1.72048e-10 Iterations, force evaluations = 3038 6077 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7113 | 4.7113 | 4.7113 | 0.0 | 80.31 Neigh | 0.62299 | 0.62299 | 0.62299 | 0.0 | 10.62 Comm | 0.15592 | 0.15592 | 0.15592 | 0.0 | 2.66 Output | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3753 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4969 ave 4969 max 4969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27910 ave 27910 max 27910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27910 Ave neighs/atom = 240.603 Neighbor list builds = 892 Dangerous builds = 520 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3038 -514.51685 -514.51685 1552.8959 3679.4068 -6289.2438 7268.5248 -514.51685 0 3100 -515.66134 -515.66134 -736.62832 1422.5967 -1160.8085 -2471.6731 -515.66134 0 3200 -515.94151 -515.94151 -331.86161 -1159.6084 466.50906 -302.48544 -515.94151 0 3300 -516.02111 -516.02111 742.22486 1083.761 814.74641 328.16718 -516.02111 0 3400 -516.05473 -516.05473 110.06229 181.80435 -127.01352 275.39605 -516.05473 0 3500 -516.06419 -516.06419 -68.319993 -181.7714 -118.96485 95.77626 -516.06419 0 3600 -516.06579 -516.06579 1.2959862 -52.849228 34.444887 22.2923 -516.06579 0 3700 -516.06646 -516.06646 -9.2132555 -40.698054 3.0931629 9.9651248 -516.06646 0 3800 -516.06679 -516.06679 12.845699 6.5694159 18.203571 13.764112 -516.06679 0 3900 -516.06705 -516.06705 -32.601281 -2.0443623 29.232148 -124.99163 -516.06705 0 4000 -516.06716 -516.06716 -3.2149672 0.24622817 -0.42859246 -9.4625374 -516.06716 0 4100 -516.06719 -516.06719 -0.96791051 -6.2779251 2.8876619 0.48653164 -516.06719 0 4200 -516.06722 -516.06722 -6.859127 -9.0994992 -11.297382 -0.18049952 -516.06722 0 4300 -516.06723 -516.06723 2.9021367 4.6682865 3.6347309 0.40339258 -516.06723 0 4400 -516.06723 -516.06723 1.7058733 0.00059496408 2.7354864 2.3815385 -516.06723 0 4500 -516.06723 -516.06723 2.0219746 5.7937656 3.6931452 -3.420987 -516.06723 0 4600 -516.06723 -516.06723 -0.81499103 0.1330103 -1.4315934 -1.14639 -516.06723 0 4700 -516.06723 -516.06723 -0.57673637 0.20688256 -2.0807183 0.14362661 -516.06723 0 4800 -516.06723 -516.06723 -0.23890788 -0.22998349 -0.14845675 -0.33828339 -516.06723 0 4900 -516.06723 -516.06723 -0.11140202 0.7594716 0.40438546 -1.4980631 -516.06723 0 5000 -516.06723 -516.06723 -0.36800025 -0.33617 -0.28398924 -0.48384152 -516.06723 0 5100 -516.06723 -516.06723 -0.0021344222 0.0071994062 -0.012738658 -0.00086401503 -516.06723 0 5200 -516.06723 -516.06723 0.00095808512 0.0024641476 -0.0023277922 0.0027379 -516.06723 0 5300 -516.06723 -516.06723 -0.00019462292 -0.00032546282 -6.5119958e-05 -0.00019328598 -516.06723 0 5398 -516.06723 -516.06723 1.6301155e-07 -1.9425539e-06 2.2911715e-06 1.40417e-07 -516.06723 0 Loop time of 4.48676 on 1 procs for 2360 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 = -514.516850031 -516.067232767 -516.067232767 Force two-norm initial, final = 8.6163 9.50897e-09 Force max component initial, final = 5.73852 1.81333e-09 Final line search alpha, max atom move = 1 1.81333e-09 Iterations, force evaluations = 2360 4719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6411 | 3.6411 | 3.6411 | 0.0 | 81.15 Neigh | 0.41497 | 0.41497 | 0.41497 | 0.0 | 9.25 Comm | 0.1217 | 0.1217 | 0.1217 | 0.0 | 2.71 Output | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3085 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27934 ave 27934 max 27934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27934 Ave neighs/atom = 240.81 Neighbor list builds = 577 Dangerous builds = 304 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5398 -515.65441 -515.65441 847.47868 -2945.3079 3082.9819 2404.7621 -515.65441 0 5400 -515.65893 -515.65893 40.404061 277.12299 92.381644 -248.29245 -515.65893 0 5500 -515.67323 -515.67323 20.122593 43.522607 6.8553049 9.989867 -515.67323 0 5600 -515.67331 -515.67331 -0.12708186 0.35544856 -1.1515533 0.41485918 -515.67331 0 5700 -515.67332 -515.67332 -0.16018322 -0.83759445 -0.056535467 0.41358025 -515.67332 0 5800 -515.67332 -515.67332 0.043402522 0.037282241 -0.0010426021 0.093967926 -515.67332 0 5876 -515.67332 -515.67332 -0.00030887666 -0.059068385 0.024721711 0.033420044 -515.67332 0 Loop time of 0.875181 on 1 procs for 478 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 = -515.654413054 -515.673315187 -515.673315187 Force two-norm initial, final = 3.90265 5.73394e-05 Force max component initial, final = 2.43409 4.67278e-05 Final line search alpha, max atom move = 1 4.67278e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75214 | 0.75214 | 0.75214 | 0.0 | 85.94 Neigh | 0.03771 | 0.03771 | 0.03771 | 0.0 | 4.31 Comm | 0.022936 | 0.022936 | 0.022936 | 0.0 | 2.62 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.07 Other | | 0.06169 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 Neighbor list builds = 54 Dangerous builds = 27 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5876 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5876 -515.67306 -515.67306 2.0077382 0.26023418 -7.479346 13.242327 -515.67306 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 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 : 5876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5876 -515.67306 -515.67306 2.0077382 0.26023418 -7.479346 13.242327 -515.67306 0 5900 -515.67306 -515.67306 -1.0446102 -1.5450912 -1.6803768 0.091637389 -515.67306 0 6000 -515.67306 -515.67306 -0.074896702 -0.042880251 -0.00085849988 -0.18095135 -515.67306 0 6100 -515.67306 -515.67306 -0.0023069778 0.03409484 -0.013624162 -0.027391612 -515.67306 0 6136 -515.67306 -515.67306 -0.0040337002 0.0046627458 -0.032411287 0.01564744 -515.67306 0 Loop time of 0.449154 on 1 procs for 260 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 = -515.673057203 -515.673057463 -515.673057463 Force two-norm initial, final = 0.0121365 2.96395e-05 Force max component initial, final = 0.0104613 2.56046e-05 Final line search alpha, max atom move = 1 2.56046e-05 Iterations, force evaluations = 260 520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4035 | 0.4035 | 0.4035 | 0.0 | 89.84 Neigh | 0.0017397 | 0.0017397 | 0.0017397 | 0.0 | 0.39 Comm | 0.010506 | 0.010506 | 0.010506 | 0.0 | 2.34 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.07 Other | | 0.03303 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6136 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6136 -515.67292 -515.67292 1.5512866 0.4550934 -8.2907238 12.48949 -515.67292 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: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 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 : 6136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6136 -515.67292 -515.67292 1.5512866 0.4550934 -8.2907238 12.48949 -515.67292 0 6200 -515.67292 -515.67292 0.18692649 0.082120443 0.27095141 0.20770762 -515.67292 0 6300 -515.67292 -515.67292 0.001421696 0.0065541084 -0.00045912028 -0.0018299001 -515.67292 0 6400 -515.67292 -515.67292 0.00016100693 -0.00013441923 0.00082637162 -0.00020893161 -515.67292 0 6466 -515.67292 -515.67292 1.862486e-06 1.7356975e-06 2.2661391e-06 1.5856216e-06 -515.67292 0 Loop time of 0.577929 on 1 procs for 330 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.672921148 -515.672921396 -515.672921396 Force two-norm initial, final = 0.0119843 3.4485e-09 Force max component initial, final = 0.00986655 1.79023e-09 Final line search alpha, max atom move = 1 1.79023e-09 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51818 | 0.51818 | 0.51818 | 0.0 | 89.66 Neigh | 0.001081 | 0.001081 | 0.001081 | 0.0 | 0.19 Comm | 0.013721 | 0.013721 | 0.013721 | 0.0 | 2.37 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.07 Other | | 0.04448 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6466 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6466 -515.67291 -515.67291 1.0997616 0.58503577 -9.0109311 11.72518 -515.67291 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 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 : 6466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6466 -515.67291 -515.67291 1.0997616 0.58503577 -9.0109311 11.72518 -515.67291 0 6500 -515.67291 -515.67291 0.1606189 -0.0092025623 0.31951717 0.17154208 -515.67291 0 6600 -515.67291 -515.67291 0.18147122 0.052561528 0.28313548 0.20871666 -515.67291 0 6700 -515.67291 -515.67291 0.0023367263 0.0056287523 -1.878155e-05 0.0014002082 -515.67291 0 6709 -515.67291 -515.67291 -0.0057012449 -0.0025302949 -0.008366163 -0.0062072768 -515.67291 0 Loop time of 0.418326 on 1 procs for 243 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 = -515.672906094 -515.672906333 -515.672906333 Force two-norm initial, final = 0.0118477 8.8173e-06 Force max component initial, final = 0.00926277 6.60921e-06 Final line search alpha, max atom move = 1 6.60921e-06 Iterations, force evaluations = 243 486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37472 | 0.37472 | 0.37472 | 0.0 | 89.58 Neigh | 0.0016601 | 0.0016601 | 0.0016601 | 0.0 | 0.40 Comm | 0.009716 | 0.009716 | 0.009716 | 0.0 | 2.32 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.07 Other | | 0.03187 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6709 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6709 -515.67301 -515.67301 0.64165739 0.72610043 -9.7693801 10.968252 -515.67301 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: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 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 : 6709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6709 -515.67301 -515.67301 0.64165739 0.72610043 -9.7693801 10.968252 -515.67301 0 6799 -515.67301 -515.67301 -0.015508004 0.03195232 0.0071415327 -0.085617864 -515.67301 0 Loop time of 0.156547 on 1 procs for 90 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 = -515.673011313 -515.673011546 -515.673011546 Force two-norm initial, final = 0.0117975 7.91197e-05 Force max component initial, final = 0.00866481 6.7637e-05 Final line search alpha, max atom move = 1 6.7637e-05 Iterations, force evaluations = 90 180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14017 | 0.14017 | 0.14017 | 0.0 | 89.54 Neigh | 0.001102 | 0.001102 | 0.001102 | 0.0 | 0.70 Comm | 0.0037026 | 0.0037026 | 0.0037026 | 0.0 | 2.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.07 Other | | 0.01147 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6799 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6799 -515.67294 -515.67294 -0.2843384 -0.35198648 4.9804645 -5.4814933 -515.67294 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 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 : 6799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6799 -515.67294 -515.67294 -0.2843384 -0.35198648 4.9804645 -5.4814933 -515.67294 0 6800 -515.67294 -515.67294 0.28375024 -0.36416222 0.45814353 0.75726941 -515.67294 0 6900 -515.67294 -515.67294 -0.016024386 0.082935397 -0.087300717 -0.04370784 -515.67294 0 7000 -515.67294 -515.67294 -0.00070718381 -0.0069830723 0.0015612084 0.0033003124 -515.67294 0 7100 -515.67294 -515.67294 -8.194697e-05 0.00033158593 -0.00028293529 -0.00029449155 -515.67294 0 7200 -515.67294 -515.67294 1.0941586e-05 1.0901532e-05 1.130298e-05 1.0620246e-05 -515.67294 0 7300 -515.67294 -515.67294 8.561808e-08 1.5785734e-08 9.7757851e-08 1.4331066e-07 -515.67294 0 7310 -515.67294 -515.67294 -2.8744777e-09 3.0971563e-10 -5.0998511e-09 -3.8332977e-09 -515.67294 0 Loop time of 0.914015 on 1 procs for 511 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 = -515.672943893 -515.672943954 -515.672943954 Force two-norm initial, final = 0.00595006 1.10074e-11 Force max component initial, final = 0.00433033 4.02882e-12 Final line search alpha, max atom move = 1 4.02882e-12 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82138 | 0.82138 | 0.82138 | 0.0 | 89.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021342 | 0.021342 | 0.021342 | 0.0 | 2.33 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.07 Other | | 0.07052 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7310 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7310 -515.67291 -515.67291 -0.38188607 -0.34693253 4.7861526 -5.5848783 -515.67291 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: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 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 : 7310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7310 -515.67291 -515.67291 -0.38188607 -0.34693253 4.7861526 -5.5848783 -515.67291 0 7400 -515.67291 -515.67291 0.028436918 -0.035244647 0.11538181 0.0051735943 -515.67291 0 7500 -515.67291 -515.67291 -3.8708315e-05 -3.443668e-05 -5.9555237e-05 -2.2133027e-05 -515.67291 0 7600 -515.67291 -515.67291 3.8058735e-06 1.0224147e-06 8.2178323e-06 2.1773735e-06 -515.67291 0 7695 -515.67291 -515.67291 4.656637e-08 3.7584275e-08 5.2356586e-08 4.975825e-08 -515.67291 0 Loop time of 0.669912 on 1 procs for 385 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.672906274 -515.672906333 -515.672906333 Force two-norm initial, final = 0.00590378 9.3369e-11 Force max component initial, final = 0.004412 4.13611e-11 Final line search alpha, max atom move = 1 4.13611e-11 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60084 | 0.60084 | 0.60084 | 0.0 | 89.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016073 | 0.016073 | 0.016073 | 0.0 | 2.40 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.06 Other | | 0.05248 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7695 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7695 -515.6729 -515.6729 -0.49533463 -0.31108316 4.5984162 -5.7733369 -515.6729 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: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 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 : 7695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7695 -515.6729 -515.6729 -0.49533463 -0.31108316 4.5984162 -5.7733369 -515.6729 0 7700 -515.6729 -515.6729 -0.19953743 -0.35565719 -0.14931121 -0.093643893 -515.6729 0 7800 -515.6729 -515.6729 0.0001032328 0.0017603476 -0.00045890182 -0.00099174737 -515.6729 0 7900 -515.6729 -515.6729 3.9778268e-06 7.5773217e-06 -1.6950571e-06 6.0512157e-06 -515.6729 0 7912 -515.6729 -515.6729 4.2146201e-06 4.6134971e-06 4.2070667e-06 3.8232964e-06 -515.6729 0 Loop time of 0.382745 on 1 procs for 217 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 = -515.672898723 -515.672898783 -515.672898783 Force two-norm initial, final = 0.00591696 8.64935e-09 Force max component initial, final = 0.00456088 3.64462e-09 Final line search alpha, max atom move = 1 3.64462e-09 Iterations, force evaluations = 217 434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34387 | 0.34387 | 0.34387 | 0.0 | 89.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.008862 | 0.008862 | 0.008862 | 0.0 | 2.32 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.06 Other | | 0.02971 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7912 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7912 -515.67292 -515.67292 -0.60817265 -0.27596438 4.4104487 -5.9590022 -515.67292 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: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 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 : 7912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7912 -515.67292 -515.67292 -0.60817265 -0.27596438 4.4104487 -5.9590022 -515.67292 0 8000 -515.67292 -515.67292 -0.0035464155 -0.0063152285 -0.0054952356 0.0011712175 -515.67292 0 8019 -515.67292 -515.67292 0.0027411215 0.00071648727 0.011823465 -0.0043165882 -515.67292 0 Loop time of 0.159252 on 1 procs for 107 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.672921336 -515.672921396 -515.672921396 Force two-norm initial, final = 0.0059363 2.19474e-05 Force max component initial, final = 0.00470755 9.34039e-06 Final line search alpha, max atom move = 1 9.34039e-06 Iterations, force evaluations = 107 214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1436 | 0.1436 | 0.1436 | 0.0 | 90.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0040259 | 0.0040259 | 0.0040259 | 0.0 | 2.53 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.01 Modify | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.07 Other | | 0.01149 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8019 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8019 -515.67291 -515.67291 0.31991863 0.13334808 -2.1702139 2.9966217 -515.67291 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 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 : 8019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8019 -515.67291 -515.67291 0.31991863 0.13334808 -2.1702139 2.9966217 -515.67291 0 8100 -515.67291 -515.67291 0.004916113 0.004346763 0.0064490107 0.0039525655 -515.67291 0 8200 -515.67291 -515.67291 -2.8624689e-06 1.1635039e-06 -2.4292179e-05 1.4541268e-05 -515.67291 0 8300 -515.67291 -515.67291 -6.6757941e-08 -4.3429287e-08 2.2032811e-08 -1.7887735e-07 -515.67291 0 8346 -515.67291 -515.67291 3.6467485e-09 1.875645e-08 6.5381593e-09 -1.4354364e-08 -515.67291 0 Loop time of 0.565349 on 1 procs for 327 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 = -515.672906298 -515.672906313 -515.672906313 Force two-norm initial, final = 0.002962 2.22256e-11 Force max component initial, final = 0.0023673 1.48174e-11 Final line search alpha, max atom move = 1 1.48174e-11 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5085 | 0.5085 | 0.5085 | 0.0 | 89.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013335 | 0.013335 | 0.013335 | 0.0 | 2.36 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.06 Other | | 0.04304 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8346 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8346 -515.6729 -515.6729 0.29003467 0.14284332 -2.2289452 2.9562059 -515.6729 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 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 : 8346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8346 -515.6729 -515.6729 0.29003467 0.14284332 -2.2289452 2.9562059 -515.6729 0 8400 -515.6729 -515.6729 -0.002042246 0.016147264 -0.0036714226 -0.018602579 -515.6729 0 8500 -515.6729 -515.6729 -7.7118907e-05 0.00016268059 -0.00038290372 -1.1133592e-05 -515.6729 0 8510 -515.6729 -515.6729 -1.8370622e-05 -8.7656538e-05 6.7552966e-05 -3.5008294e-05 -515.6729 0 Loop time of 0.2811 on 1 procs for 164 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 = -515.672898768 -515.672898783 -515.672898783 Force two-norm initial, final = 0.0029654 1.06162e-07 Force max component initial, final = 0.00233537 6.92477e-08 Final line search alpha, max atom move = 1 6.92477e-08 Iterations, force evaluations = 164 328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25193 | 0.25193 | 0.25193 | 0.0 | 89.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0065582 | 0.0065582 | 0.0065582 | 0.0 | 2.33 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.02 Modify | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.06 Other | | 0.02239 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8510 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8510 -515.6729 -515.6729 0.261034 0.15028806 -2.2759899 2.9088038 -515.6729 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: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 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 : 8510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8510 -515.6729 -515.6729 0.261034 0.15028806 -2.2759899 2.9088038 -515.6729 0 8600 -515.6729 -515.6729 -0.0031291081 -0.0024138612 -0.00067515081 -0.0062983122 -515.6729 0 8603 -515.6729 -515.6729 0.0022665624 0.0020406284 0.0028592487 0.0018998102 -515.6729 0 Loop time of 0.160037 on 1 procs for 93 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 = -515.672898778 -515.672898793 -515.672898793 Force two-norm initial, final = 0.00295999 5.83428e-06 Force max component initial, final = 0.00229792 2.25878e-06 Final line search alpha, max atom move = 1 2.25878e-06 Iterations, force evaluations = 93 186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1437 | 0.1437 | 0.1437 | 0.0 | 89.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0036907 | 0.0036907 | 0.0036907 | 0.0 | 2.31 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.01 Modify | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.07 Other | | 0.01252 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8603 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8603 -515.6729 -515.6729 -0.12471345 -0.074145805 1.14671 -1.4467045 -515.6729 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8603 -515.6729 -515.6729 -0.12471345 -0.074145805 1.14671 -1.4467045 -515.6729 0 8700 -515.6729 -515.6729 -0.0015631738 -0.0019384868 -0.001527232 -0.0012238024 -515.6729 0 8800 -515.6729 -515.6729 1.3656922e-06 -2.4514968e-05 2.3273924e-05 5.3381211e-06 -515.6729 0 8900 -515.6729 -515.6729 1.4325143e-08 1.1178633e-08 3.0875686e-08 9.2110898e-10 -515.6729 0 8913 -515.6729 -515.6729 -4.5787487e-10 3.0816696e-08 -1.6935566e-08 -1.5254755e-08 -515.6729 0 Loop time of 0.509531 on 1 procs for 310 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 = -515.672897842 -515.672897846 -515.672897846 Force two-norm initial, final = 0.00147965 3.13572e-11 Force max component initial, final = 0.00114288 2.43449e-11 Final line search alpha, max atom move = 1 2.43449e-11 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45881 | 0.45881 | 0.45881 | 0.0 | 90.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01211 | 0.01211 | 0.01211 | 0.0 | 2.38 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.01 Modify | 0.00032568 | 0.00032568 | 0.00032568 | 0.0 | 0.06 Other | | 0.03822 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8913 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8913 -515.6729 -515.6729 -0.13428888 -0.074304203 1.1320869 -1.4606493 -515.6729 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 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 : 8913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8913 -515.6729 -515.6729 -0.13428888 -0.074304203 1.1320869 -1.4606493 -515.6729 0 9000 -515.6729 -515.6729 0.0018211447 0.0026381305 0.0013588877 0.0014664159 -515.6729 0 9100 -515.6729 -515.6729 -3.2519723e-07 1.5128589e-05 9.6459326e-06 -2.5750114e-05 -515.6729 0 9200 -515.6729 -515.6729 5.9795849e-08 6.0658139e-08 1.6484778e-07 -4.6118372e-08 -515.6729 0 9246 -515.6729 -515.6729 -3.939084e-08 -3.3877983e-08 -2.7056578e-08 -5.7237959e-08 -515.6729 0 Loop time of 0.546857 on 1 procs for 333 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 = -515.672898779 -515.672898783 -515.672898783 Force two-norm initial, final = 0.00148081 5.75079e-11 Force max component initial, final = 0.0011539 4.52174e-11 Final line search alpha, max atom move = 1 4.52174e-11 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49378 | 0.49378 | 0.49378 | 0.0 | 90.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012517 | 0.012517 | 0.012517 | 0.0 | 2.29 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.08 Other | | 0.04004 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9246 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9246 -515.6729 -515.6729 0.068049428 0.036931781 -0.56458246 0.73179897 -515.6729 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: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 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 : 9246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9246 -515.6729 -515.6729 0.068049428 0.036931781 -0.56458246 0.73179897 -515.6729 0 9300 -515.6729 -515.6729 -0.0066865475 -0.0013672476 -0.0094663921 -0.0092260029 -515.6729 0 9400 -515.6729 -515.6729 -3.0899401e-05 -4.4586375e-05 -6.0760999e-05 1.2649173e-05 -515.6729 0 9500 -515.6729 -515.6729 -2.168237e-08 -1.4825878e-08 -2.9438545e-08 -2.0782687e-08 -515.6729 0 9518 -515.6729 -515.6729 -1.008848e-07 -1.336763e-07 -4.1462418e-08 -1.2751568e-07 -515.6729 0 Loop time of 0.475914 on 1 procs for 272 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 = -515.672898078 -515.672898079 -515.672898079 Force two-norm initial, final = 0.000740567 1.50516e-10 Force max component initial, final = 0.000578114 1.05603e-10 Final line search alpha, max atom move = 1 1.05603e-10 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42747 | 0.42747 | 0.42747 | 0.0 | 89.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011137 | 0.011137 | 0.011137 | 0.0 | 2.34 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00033355 | 0.00033355 | 0.00033355 | 0.0 | 0.07 Other | | 0.0369 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9518 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9518 -515.6729 -515.6729 0.066184664 0.037345342 -0.56753521 0.72874386 -515.6729 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 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 : 9518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9518 -515.6729 -515.6729 0.066184664 0.037345342 -0.56753521 0.72874386 -515.6729 0 9600 -515.6729 -515.6729 3.1972742e-06 -0.00037560601 0.00029641905 8.8778775e-05 -515.6729 0 9700 -515.6729 -515.6729 4.0767546e-09 1.349912e-07 3.0951367e-07 -4.3227461e-07 -515.6729 0 9750 -515.6729 -515.6729 -4.0575574e-08 -1.9764754e-07 1.9590813e-07 -1.1998731e-07 -515.6729 0 Loop time of 0.38319 on 1 procs for 232 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.672897845 -515.672897846 -515.672897846 Force two-norm initial, final = 0.000740195 2.4158e-10 Force max component initial, final = 0.0005757 1.5614e-10 Final line search alpha, max atom move = 1 1.5614e-10 Iterations, force evaluations = 232 464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34482 | 0.34482 | 0.34482 | 0.0 | 89.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090108 | 0.0090108 | 0.0090108 | 0.0 | 2.35 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.01 Modify | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.07 Other | | 0.02907 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9750 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9750 -515.6729 -515.6729 0.064263831 0.037680318 -0.57048846 0.72559963 -515.6729 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: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 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 : 9750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9750 -515.6729 -515.6729 0.064263831 0.037680318 -0.57048846 0.72559963 -515.6729 0 9800 -515.6729 -515.6729 -0.0038770567 -0.0098975082 0.013306765 -0.015040426 -515.6729 0 9836 -515.6729 -515.6729 -0.0019662433 -0.0044403885 0.00038562005 -0.0018439614 -515.6729 0 Loop time of 0.148406 on 1 procs for 86 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.672898083 -515.672898084 -515.672898084 Force two-norm initial, final = 0.000739784 3.92448e-06 Force max component initial, final = 0.000573216 3.50786e-06 Final line search alpha, max atom move = 1 3.50786e-06 Iterations, force evaluations = 86 172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13327 | 0.13327 | 0.13327 | 0.0 | 89.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0036225 | 0.0036225 | 0.0036225 | 0.0 | 2.44 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.02 Modify | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.06 Other | | 0.01139 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9836 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9836 -515.6729 -515.6729 -0.033889222 -0.023359647 0.28598726 -0.36429528 -515.6729 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 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 : 9836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9836 -515.6729 -515.6729 -0.033889222 -0.023359647 0.28598726 -0.36429528 -515.6729 0 9841 -515.6729 -515.6729 -0.09377944 -0.066319925 -0.095239137 -0.11977926 -515.6729 0 Loop time of 0.010354 on 1 procs for 5 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.672897906 -515.672897906 -515.672897906 Force two-norm initial, final = 0.000371362 0.00013309 Force max component initial, final = 0.00028779 9.46244e-05 Final line search alpha, max atom move = 1 9.46244e-05 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0092549 | 0.0092549 | 0.0092549 | 0.0 | 89.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 2.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-06 | 5.722e-06 | 5.722e-06 | 0.0 | 0.06 Other | | 0.0008557 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9841 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9841 -515.6729 -515.6729 -0.12613749 -0.085088381 0.18963688 -0.48296097 -515.6729 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: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 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 : 9841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9841 -515.6729 -515.6729 -0.12613749 -0.085088381 0.18963688 -0.48296097 -515.6729 0 9900 -515.6729 -515.6729 0.00042168776 -3.3602546e-05 -0.00014241725 0.0014410831 -515.6729 0 10000 -515.6729 -515.6729 1.0278875e-05 5.0635527e-06 1.5380661e-05 1.0392411e-05 -515.6729 0 10005 -515.6729 -515.6729 -1.5356569e-07 -3.3385975e-06 -4.4581896e-07 3.3237194e-06 -515.6729 0 Loop time of 0.281003 on 1 procs for 164 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 = -515.672897845 -515.672897846 -515.672897846 Force two-norm initial, final = 0.000420069 4.30683e-09 Force max component initial, final = 0.000381534 2.63746e-09 Final line search alpha, max atom move = 1 2.63746e-09 Iterations, force evaluations = 164 328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25223 | 0.25223 | 0.25223 | 0.0 | 89.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0065279 | 0.0065279 | 0.0065279 | 0.0 | 2.32 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.02 Modify | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.06 Other | | 0.02201 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10005 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10005 -515.6729 -515.6729 -0.032853154 -0.018712743 0.28413417 -0.36398089 -515.6729 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: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 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 : 10005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10005 -515.6729 -515.6729 -0.032853154 -0.018712743 0.28413417 -0.36398089 -515.6729 0 10100 -515.6729 -515.6729 -3.4827108e-06 0.0001119365 0.00012199238 -0.00024437701 -515.6729 0 10200 -515.6729 -515.6729 -1.9804649e-07 -2.4534839e-07 -3.9191726e-07 4.3126177e-08 -515.6729 0 10300 -515.6729 -515.6729 -1.2063246e-08 -2.4872662e-08 6.4976298e-09 -1.7814707e-08 -515.6729 0 10316 -515.6729 -515.6729 -2.0767855e-08 -3.3409971e-08 -1.0999081e-09 -2.7793685e-08 -515.6729 0 Loop time of 0.525036 on 1 procs for 311 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.672897903 -515.672897903 -515.672897903 Force two-norm initial, final = 0.000370046 3.48365e-11 Force max component initial, final = 0.000287541 2.63935e-11 Final line search alpha, max atom move = 1 2.63935e-11 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47171 | 0.47171 | 0.47171 | 0.0 | 89.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013014 | 0.013014 | 0.013014 | 0.0 | 2.48 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.07 Other | | 0.0399 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10316 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10316 -515.6729 -515.6729 0.016490687 0.009351879 -0.1419752 0.18209538 -515.6729 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: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 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 : 10316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10316 -515.6729 -515.6729 0.016490687 0.009351879 -0.1419752 0.18209538 -515.6729 0 10400 -515.6729 -515.6729 1.2501554e-06 5.2852108e-05 8.2614702e-05 -0.00013171634 -515.6729 0 10500 -515.6729 -515.6729 6.4506926e-08 1.4711112e-07 1.6552097e-07 -1.1911131e-07 -515.6729 0 10540 -515.6729 -515.6729 -2.2112939e-08 -2.2869614e-08 -1.9735086e-08 -2.3734117e-08 -515.6729 0 Loop time of 0.401127 on 1 procs for 224 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.67289786 -515.67289786 -515.67289786 Force two-norm initial, final = 0.00018504 3.57452e-11 Force max component initial, final = 0.000143853 1.87497e-11 Final line search alpha, max atom move = 1 1.87497e-11 Iterations, force evaluations = 224 448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3602 | 0.3602 | 0.3602 | 0.0 | 89.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092185 | 0.0092185 | 0.0092185 | 0.0 | 2.30 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.07 Other | | 0.03137 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10540 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10540 -515.6729 -515.6729 0.016358809 0.0093555559 -0.14216136 0.18188223 -515.6729 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 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 : 10540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10540 -515.6729 -515.6729 0.016358809 0.0093555559 -0.14216136 0.18188223 -515.6729 0 10600 -515.6729 -515.6729 3.6516128e-05 8.3541228e-05 2.6292234e-05 -2.8507831e-07 -515.6729 0 10700 -515.6729 -515.6729 -2.1562283e-08 9.1328569e-08 8.2047568e-08 -2.3806299e-07 -515.6729 0 10758 -515.6729 -515.6729 -9.7402477e-10 3.3284379e-08 -1.0912369e-08 -2.5294084e-08 -515.6729 0 Loop time of 0.345585 on 1 procs for 218 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 = -515.672897846 -515.672897846 -515.672897846 Force two-norm initial, final = 0.000185004 3.47916e-11 Force max component initial, final = 0.000143685 2.62943e-11 Final line search alpha, max atom move = 1 2.62943e-11 Iterations, force evaluations = 218 436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31171 | 0.31171 | 0.31171 | 0.0 | 90.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079789 | 0.0079789 | 0.0079789 | 0.0 | 2.31 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.07 Other | | 0.02561 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10758 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10758 -515.6729 -515.6729 0.016234415 0.0093720427 -0.14235023 0.18168143 -515.6729 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: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 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 : 10758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10758 -515.6729 -515.6729 0.016234415 0.0093720427 -0.14235023 0.18168143 -515.6729 0 10800 -515.6729 -515.6729 5.3108936e-05 -0.00054604078 0.0032585625 -0.0025531949 -515.6729 0 10900 -515.6729 -515.6729 7.2904325e-06 7.764894e-06 6.5672115e-06 7.539192e-06 -515.6729 0 10903 -515.6729 -515.6729 -2.8287288e-06 -2.4559565e-06 -3.1321287e-06 -2.8981011e-06 -515.6729 0 Loop time of 0.264709 on 1 procs for 145 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.672897861 -515.672897861 -515.672897861 Force two-norm initial, final = 0.000184978 3.94161e-09 Force max component initial, final = 0.000143526 2.47435e-09 Final line search alpha, max atom move = 1 2.47435e-09 Iterations, force evaluations = 145 290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23732 | 0.23732 | 0.23732 | 0.0 | 89.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0061662 | 0.0061662 | 0.0061662 | 0.0 | 2.33 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.02 Modify | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.07 Other | | 0.021 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10903 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10903 -515.6729 -515.6729 -0.0081054586 -0.0046912196 0.071194638 -0.090819794 -515.6729 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 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 : 10903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10903 -515.6729 -515.6729 -0.0081054586 -0.0046912196 0.071194638 -0.090819794 -515.6729 0 11000 -515.6729 -515.6729 -3.2173918e-07 -1.561354e-05 2.9119022e-05 -1.4470699e-05 -515.6729 0 11100 -515.6729 -515.6729 4.5461362e-09 1.8180534e-08 -1.1445441e-08 6.9033164e-09 -515.6729 0 11113 -515.6729 -515.6729 -6.4931437e-08 -6.302515e-08 -3.7741187e-08 -9.4027972e-08 -515.6729 0 Loop time of 0.379611 on 1 procs for 210 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 = -515.67289785 -515.67289785 -515.67289785 Force two-norm initial, final = 9.24865e-05 9.45734e-11 Force max component initial, final = 7.17467e-05 7.42811e-11 Final line search alpha, max atom move = 1 7.42811e-11 Iterations, force evaluations = 210 420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34127 | 0.34127 | 0.34127 | 0.0 | 89.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0088382 | 0.0088382 | 0.0088382 | 0.0 | 2.33 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.06 Other | | 0.02921 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11113 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11113 -515.6729 -515.6729 -0.0081326419 -0.0046836892 0.071151955 -0.090866192 -515.6729 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: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 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 : 11113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11113 -515.6729 -515.6729 -0.0081326419 -0.0046836892 0.071151955 -0.090866192 -515.6729 0 11200 -515.6729 -515.6729 -2.0603543e-05 -6.1532705e-05 -2.8687525e-05 2.8409601e-05 -515.6729 0 11300 -515.6729 -515.6729 7.033056e-08 -1.8539571e-07 1.3879202e-07 2.5759538e-07 -515.6729 0 11334 -515.6729 -515.6729 2.3875378e-08 -8.4381605e-09 5.62551e-08 2.3809194e-08 -515.6729 0 Loop time of 0.377683 on 1 procs for 221 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 = -515.672897846 -515.672897846 -515.672897846 Force two-norm initial, final = 9.24928e-05 4.95949e-11 Force max component initial, final = 7.17834e-05 4.44409e-11 Final line search alpha, max atom move = 1 4.44409e-11 Iterations, force evaluations = 221 442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33874 | 0.33874 | 0.33874 | 0.0 | 89.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009444 | 0.009444 | 0.009444 | 0.0 | 2.50 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.07 Other | | 0.02916 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11334 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11334 -515.6729 -515.6729 -0.0081643109 -0.0046801049 0.071104012 -0.090916839 -515.6729 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 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 : 11334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11334 -515.6729 -515.6729 -0.0081643109 -0.0046801049 0.071104012 -0.090916839 -515.6729 0 11400 -515.6729 -515.6729 5.9609018e-06 -1.9044152e-05 -3.7824094e-06 4.0709267e-05 -515.6729 0 11500 -515.6729 -515.6729 -3.6901551e-08 -4.5053507e-08 5.8084259e-07 -6.4649374e-07 -515.6729 0 11540 -515.6729 -515.6729 -1.0194884e-08 1.3047763e-08 -9.730722e-09 -3.3901693e-08 -515.6729 0 Loop time of 0.349461 on 1 procs for 206 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 = -515.672897849 -515.672897849 -515.672897849 Force two-norm initial, final = 9.24993e-05 3.0296e-11 Force max component initial, final = 7.18234e-05 2.6782e-11 Final line search alpha, max atom move = 1 2.6782e-11 Iterations, force evaluations = 206 412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31453 | 0.31453 | 0.31453 | 0.0 | 90.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0080376 | 0.0080376 | 0.0080376 | 0.0 | 2.30 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.09 Other | | 0.02654 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11540 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11540 -515.6729 -515.6729 0.0040861591 0.002339689 -0.035545876 0.045464664 -515.6729 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: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 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 : 11540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11540 -515.6729 -515.6729 0.0040861591 0.002339689 -0.035545876 0.045464664 -515.6729 0 11600 -515.6729 -515.6729 8.2758326e-05 8.2799344e-05 8.5956064e-05 7.951957e-05 -515.6729 0 11700 -515.6729 -515.6729 -5.1930229e-08 -7.025104e-08 -2.4646903e-08 -6.0892744e-08 -515.6729 0 11736 -515.6729 -515.6729 3.1292894e-08 5.1106818e-08 4.2645346e-08 1.2651871e-10 -515.6729 0 Loop time of 0.318277 on 1 procs for 196 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 = -515.672897847 -515.672897847 -515.672897847 Force two-norm initial, final = 4.62503e-05 5.37821e-11 Force max component initial, final = 3.59166e-05 4.03739e-11 Final line search alpha, max atom move = 1 4.03739e-11 Iterations, force evaluations = 196 392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28686 | 0.28686 | 0.28686 | 0.0 | 90.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074327 | 0.0074327 | 0.0074327 | 0.0 | 2.34 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.01 Modify | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.07 Other | | 0.02371 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11736 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11736 -515.6729 -515.6729 0.004077986 0.0023403653 -0.035558176 0.045451769 -515.6729 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: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 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 : 11736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11736 -515.6729 -515.6729 0.004077986 0.0023403653 -0.035558176 0.045451769 -515.6729 0 11800 -515.6729 -515.6729 0.0007081355 0.0012511995 0.00026612109 0.00060708589 -515.6729 0 11900 -515.6729 -515.6729 -9.6939253e-08 -1.0011302e-07 -1.4204612e-07 -4.8658621e-08 -515.6729 0 12000 -515.6729 -515.6729 -1.8367382e-08 -1.6202194e-08 -2.3719047e-08 -1.5180904e-08 -515.6729 0 12008 -515.6729 -515.6729 3.078206e-09 -5.2016162e-09 1.6067701e-09 1.2829464e-08 -515.6729 0 Loop time of 0.465306 on 1 procs for 272 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 = -515.672897846 -515.672897846 -515.672897846 Force two-norm initial, final = 4.62487e-05 1.14586e-11 Force max component initial, final = 3.59064e-05 1.01351e-11 Final line search alpha, max atom move = 1 1.01351e-11 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41808 | 0.41808 | 0.41808 | 0.0 | 89.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011418 | 0.011418 | 0.011418 | 0.0 | 2.45 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.06 Other | | 0.03543 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27938 ave 27938 max 27938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27938 Ave neighs/atom = 240.845 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:21 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.52 3.52 3.52 Created orthogonal box = (0 0 0) to (4.3111 2.48902 117.872) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.74814 4.97803 6.09682 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 1 1 28 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) = 4.41 | 4.41 | 4.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -514.56064 -514.56064 1408.4354 -1668.5078 -1668.5078 7562.3219 -514.56064 0 100 -515.09255 -515.09255 49.493189 309.23601 274.64961 -435.40604 -515.09255 0 200 -515.11662 -515.11662 12.966905 12.417756 60.656984 -34.174023 -515.11662 0 300 -515.11816 -515.11816 -24.620174 -25.237369 12.261246 -60.884399 -515.11816 0 400 -515.1184 -515.1184 -25.495106 -32.668188 -12.22956 -31.587569 -515.1184 0 500 -515.90098 -515.90098 120.81353 275.54872 336.59217 -249.70029 -515.90098 0 600 -515.99785 -515.99785 -103.3324 -222.84083 249.72442 -336.88078 -515.99785 0 700 -516.04239 -516.04239 -39.14761 -0.58169867 -133.38084 16.519708 -516.04239 0 800 -516.06084 -516.06084 342.31118 641.76545 61.365471 323.80263 -516.06084 0 900 -516.0718 -516.0718 -19.228 -6.556583 20.748313 -71.87573 -516.0718 0 1000 -516.07313 -516.07313 -46.984744 -48.123655 -80.445168 -12.38541 -516.07313 0 1100 -516.0749 -516.0749 28.365383 -77.03691 73.621708 88.51135 -516.0749 0 1200 -516.07587 -516.07587 9.2347693 -37.33371 64.420422 0.6175959 -516.07587 0 1300 -516.07655 -516.07655 -26.055775 -34.866654 -11.423688 -31.876985 -516.07655 0 1400 -516.07668 -516.07668 -9.3983447 -20.284361 9.8529314 -17.763604 -516.07668 0 1500 -516.07677 -516.07677 12.128319 19.768744 10.195576 6.4206362 -516.07677 0 1600 -516.07684 -516.07684 -6.765474 10.125182 6.475305 -36.896909 -516.07684 0 1700 -516.07686 -516.07686 23.850817 20.587792 24.63642 26.328239 -516.07686 0 1800 -516.07689 -516.07689 6.7358393 16.540231 0.31316261 3.3541239 -516.07689 0 1900 -516.07689 -516.07689 4.4148659 6.229011 7.8723654 -0.85677881 -516.07689 0 2000 -516.07689 -516.07689 -1.678093 -1.5004666 -2.4661021 -1.0677103 -516.07689 0 2100 -516.07689 -516.07689 -0.27881082 -0.50586139 -0.590756 0.26018492 -516.07689 0 2200 -516.07689 -516.07689 0.68709975 0.63593792 1.3304373 0.094924059 -516.07689 0 2300 -516.07689 -516.07689 0.067841638 0.050872482 0.083720496 0.068931936 -516.07689 0 2400 -516.07689 -516.07689 0.033845859 0.014795167 0.030555902 0.05618651 -516.07689 0 2500 -516.07689 -516.07689 0.00043854071 -0.014099224 0.017241888 -0.0018270421 -516.07689 0 2600 -516.07689 -516.07689 5.9184749e-06 2.1351939e-05 2.9490245e-05 -3.3086759e-05 -516.07689 0 2700 -516.07689 -516.07689 0.0003440452 0.00074324461 -3.3986221e-06 0.00029228961 -516.07689 0 2800 -516.07689 -516.07689 1.7165916e-06 9.4950211e-06 -8.6800169e-06 4.3347708e-06 -516.07689 0 2900 -516.07689 -516.07689 1.7125704e-06 3.8553282e-06 -4.6866083e-07 1.7510439e-06 -516.07689 0 3000 -516.07689 -516.07689 -7.8708778e-08 -2.3489246e-07 -3.9648989e-07 3.9525602e-07 -516.07689 0 3038 -516.07689 -516.07689 -1.8551695e-07 -2.1738657e-07 -1.2789087e-07 -2.1127342e-07 -516.07689 0 Loop time of 5.73087 on 1 procs for 3038 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 = -514.560644765 -516.076892257 -516.076892257 Force two-norm initial, final = 6.91127 2.71512e-10 Force max component initial, final = 5.96995 1.72048e-10 Final line search alpha, max atom move = 1 1.72048e-10 Iterations, force evaluations = 3038 6077 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6081 | 4.6081 | 4.6081 | 0.0 | 80.41 Neigh | 0.60697 | 0.60697 | 0.60697 | 0.0 | 10.59 Comm | 0.15104 | 0.15104 | 0.15104 | 0.0 | 2.64 Output | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.364 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4969 ave 4969 max 4969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27910 ave 27910 max 27910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27910 Ave neighs/atom = 240.603 Neighbor list builds = 892 Dangerous builds = 520 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3038 -514.51685 -514.51685 1552.8959 3679.4068 -6289.2438 7268.5248 -514.51685 0 3100 -515.66134 -515.66134 -736.62832 1422.5967 -1160.8085 -2471.6731 -515.66134 0 3200 -515.94151 -515.94151 -331.86161 -1159.6084 466.50906 -302.48544 -515.94151 0 3300 -516.02111 -516.02111 742.22486 1083.761 814.74641 328.16718 -516.02111 0 3400 -516.05473 -516.05473 110.06229 181.80435 -127.01352 275.39605 -516.05473 0 3500 -516.06419 -516.06419 -68.319993 -181.7714 -118.96485 95.77626 -516.06419 0 3600 -516.06579 -516.06579 1.2959862 -52.849228 34.444887 22.2923 -516.06579 0 3700 -516.06646 -516.06646 -9.2132555 -40.698054 3.0931629 9.9651248 -516.06646 0 3800 -516.06679 -516.06679 12.845699 6.5694159 18.203571 13.764112 -516.06679 0 3900 -516.06705 -516.06705 -32.601281 -2.0443623 29.232148 -124.99163 -516.06705 0 4000 -516.06716 -516.06716 -3.2149672 0.24622817 -0.42859246 -9.4625374 -516.06716 0 4100 -516.06719 -516.06719 -0.96791051 -6.2779251 2.8876619 0.48653164 -516.06719 0 4200 -516.06722 -516.06722 -6.859127 -9.0994992 -11.297382 -0.18049952 -516.06722 0 4300 -516.06723 -516.06723 2.9021367 4.6682865 3.6347309 0.40339258 -516.06723 0 4400 -516.06723 -516.06723 1.7058733 0.00059496408 2.7354864 2.3815385 -516.06723 0 4500 -516.06723 -516.06723 2.0219746 5.7937656 3.6931452 -3.420987 -516.06723 0 4600 -516.06723 -516.06723 -0.81499103 0.1330103 -1.4315934 -1.14639 -516.06723 0 4700 -516.06723 -516.06723 -0.57673637 0.20688256 -2.0807183 0.14362661 -516.06723 0 4800 -516.06723 -516.06723 -0.23890788 -0.22998349 -0.14845675 -0.33828339 -516.06723 0 4900 -516.06723 -516.06723 -0.11140202 0.7594716 0.40438546 -1.4980631 -516.06723 0 5000 -516.06723 -516.06723 -0.36800025 -0.33617 -0.28398924 -0.48384152 -516.06723 0 5100 -516.06723 -516.06723 -0.0021344222 0.0071994062 -0.012738658 -0.00086401503 -516.06723 0 5200 -516.06723 -516.06723 0.00095808512 0.0024641476 -0.0023277922 0.0027379 -516.06723 0 5300 -516.06723 -516.06723 -0.00019462292 -0.00032546282 -6.5119958e-05 -0.00019328598 -516.06723 0 5398 -516.06723 -516.06723 1.6301155e-07 -1.9425539e-06 2.2911715e-06 1.40417e-07 -516.06723 0 Loop time of 4.47855 on 1 procs for 2360 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 = -514.516850031 -516.067232767 -516.067232767 Force two-norm initial, final = 8.6163 9.50897e-09 Force max component initial, final = 5.73852 1.81333e-09 Final line search alpha, max atom move = 1 1.81333e-09 Iterations, force evaluations = 2360 4719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6304 | 3.6304 | 3.6304 | 0.0 | 81.06 Neigh | 0.41336 | 0.41336 | 0.41336 | 0.0 | 9.23 Comm | 0.12295 | 0.12295 | 0.12295 | 0.0 | 2.75 Output | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3112 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27934 ave 27934 max 27934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27934 Ave neighs/atom = 240.81 Neighbor list builds = 577 Dangerous builds = 304 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5398 -515.88463 -515.88463 248.96722 -367.6366 -381.99851 1496.5368 -515.88463 0 5400 -515.88503 -515.88503 16.471112 49.471761 49.109102 -49.167529 -515.88503 0 5500 -515.88813 -515.88813 -10.053945 -12.850826 1.4044452 -18.715455 -515.88813 0 5600 -515.88814 -515.88814 -0.91437384 -1.5035905 -1.9825976 0.74306657 -515.88814 0 5700 -515.88814 -515.88814 -1.056496 1.6941918 -2.0080099 -2.8556699 -515.88814 0 5800 -515.88814 -515.88814 0.13763201 0.18489757 0.068421809 0.15957665 -515.88814 0 5900 -515.88814 -515.88814 0.014036456 0.0087508076 0.026439257 0.006919304 -515.88814 0 6000 -515.88814 -515.88814 3.6574369e-05 3.9780087e-07 4.0560074e-05 6.8765232e-05 -515.88814 0 6069 -515.88814 -515.88814 -6.8427902e-07 -1.3730436e-06 -7.0134234e-06 6.33363e-06 -515.88814 0 Loop time of 1.22766 on 1 procs for 671 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 = -515.884626466 -515.888142966 -515.888142966 Force two-norm initial, final = 1.26191 8.35433e-09 Force max component initial, final = 1.18155 5.53971e-09 Final line search alpha, max atom move = 1 5.53971e-09 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0669 | 1.0669 | 1.0669 | 0.0 | 86.91 Neigh | 0.041673 | 0.041673 | 0.041673 | 0.0 | 3.39 Comm | 0.029982 | 0.029982 | 0.029982 | 0.0 | 2.44 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 0.06 Other | | 0.08814 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5648 ave 5648 max 5648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28036 ave 28036 max 28036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28036 Ave neighs/atom = 241.69 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 : 6069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6069 -515.57763 -515.57763 675.25458 -2659.2277 3204.5873 1480.404 -515.57763 0 6100 -515.58992 -515.58992 5.8562834 10.363886 -50.544369 57.749333 -515.58992 0 6200 -515.59051 -515.59051 -19.869035 -38.199743 -12.603893 -8.8034676 -515.59051 0 6300 -515.59052 -515.59052 0.45877682 3.1543816 -2.9654811 1.18743 -515.59052 0 6400 -515.59052 -515.59052 0.16501993 0.17827955 -0.33162828 0.64840851 -515.59052 0 6416 -515.59052 -515.59052 0.086170095 -0.014907247 0.14525684 0.12816069 -515.59052 0 Loop time of 0.648954 on 1 procs for 347 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.577628659 -515.59051786 -515.59051786 Force two-norm initial, final = 3.52448 0.000178424 Force max component initial, final = 2.5307 0.000114619 Final line search alpha, max atom move = 1 0.000114619 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5406 | 0.5406 | 0.5406 | 0.0 | 83.30 Neigh | 0.046511 | 0.046511 | 0.046511 | 0.0 | 7.17 Comm | 0.017025 | 0.017025 | 0.017025 | 0.0 | 2.62 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.02 Modify | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.06 Other | | 0.04431 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27992 ave 27992 max 27992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27992 Ave neighs/atom = 241.31 Neighbor list builds = 65 Dangerous builds = 36 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6416 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6416 -515.59033 -515.59033 0.58467635 -0.27347185 1.1788317 0.84866918 -515.59033 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: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27992 ave 27992 max 27992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27992 Ave neighs/atom = 241.31 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 : 6416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6416 -515.59033 -515.59033 0.58467635 -0.27347185 1.1788317 0.84866918 -515.59033 0 6500 -515.59033 -515.59033 -0.012891118 -0.014471936 -0.0079973965 -0.016204022 -515.59033 0 6600 -515.59033 -515.59033 5.777099e-05 0.0001442076 8.2046692e-06 2.0900699e-05 -515.59033 0 6700 -515.59033 -515.59033 7.9383578e-06 -1.9793552e-06 6.970078e-06 1.8824351e-05 -515.59033 0 6705 -515.59033 -515.59033 -5.2848399e-07 1.3043688e-06 2.4394421e-06 -5.3292628e-06 -515.59033 0 Loop time of 0.483347 on 1 procs for 289 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 = -515.590326639 -515.590326828 -515.590326828 Force two-norm initial, final = 0.00232176 5.10928e-09 Force max component initial, final = 0.000931347 4.21044e-09 Final line search alpha, max atom move = 1 4.21044e-09 Iterations, force evaluations = 289 578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43563 | 0.43563 | 0.43563 | 0.0 | 90.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011597 | 0.011597 | 0.011597 | 0.0 | 2.40 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.07 Other | | 0.0357 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27992 ave 27992 max 27992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27992 Ave neighs/atom = 241.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6705 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6705 -515.59026 -515.59026 0.060427567 -0.136112 0.26515888 0.052235815 -515.59026 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: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27992 ave 27992 max 27992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27992 Ave neighs/atom = 241.31 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 : 6705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6705 -515.59026 -515.59026 0.060427567 -0.136112 0.26515888 0.052235815 -515.59026 0 6800 -515.59026 -515.59026 -0.21342093 -0.31369792 -0.096824167 -0.22974071 -515.59026 0 6900 -515.59026 -515.59026 -0.043328168 -0.059262467 0.012738922 -0.083460957 -515.59026 0 6916 -515.59026 -515.59026 -0.033764548 -0.09379682 -0.0031870749 -0.0043097488 -515.59026 0 Loop time of 0.381617 on 1 procs for 211 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 = -515.590259049 -515.59025923 -515.59025923 Force two-norm initial, final = 0.0020082 9.55431e-05 Force max component initial, final = 0.000742734 7.41051e-05 Final line search alpha, max atom move = 1 7.41051e-05 Iterations, force evaluations = 211 422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34319 | 0.34319 | 0.34319 | 0.0 | 89.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090454 | 0.0090454 | 0.0090454 | 0.0 | 2.37 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.06 Other | | 0.02907 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27992 ave 27992 max 27992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27992 Ave neighs/atom = 241.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6916 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6916 -515.59031 -515.59031 -0.41183884 -0.10752476 -0.50655976 -0.62143201 -515.59031 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: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27992 ave 27992 max 27992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27992 Ave neighs/atom = 241.31 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 : 6916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6916 -515.59031 -515.59031 -0.41183884 -0.10752476 -0.50655976 -0.62143201 -515.59031 0 7000 -515.59032 -515.59032 -0.016468532 -0.017152999 -0.014507491 -0.017745105 -515.59032 0 7100 -515.59032 -515.59032 -0.00040998174 -0.00046479641 -0.00080746607 4.2317263e-05 -515.59032 0 7147 -515.59032 -515.59032 9.7803869e-05 0.00067128494 -0.00019962386 -0.00017824948 -515.59032 0 Loop time of 0.403704 on 1 procs for 231 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 = -515.590314932 -515.590315116 -515.590315116 Force two-norm initial, final = 0.00209555 5.85598e-07 Force max component initial, final = 0.000760994 5.30355e-07 Final line search alpha, max atom move = 1 5.30355e-07 Iterations, force evaluations = 231 462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36295 | 0.36295 | 0.36295 | 0.0 | 89.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094824 | 0.0094824 | 0.0094824 | 0.0 | 2.35 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.08 Other | | 0.03091 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27992 ave 27992 max 27992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27992 Ave neighs/atom = 241.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7147 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7147 -515.59027 -515.59027 0.24322736 -0.0082727196 0.34721269 0.3907421 -515.59027 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: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27992 ave 27992 max 27992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27992 Ave neighs/atom = 241.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7147 -515.59027 -515.59027 0.24322736 -0.0082727196 0.34721269 0.3907421 -515.59027 0 7200 -515.59027 -515.59027 -0.10544527 -0.06351841 -0.11936006 -0.13345735 -515.59027 0 7230 -515.59027 -515.59027 0.00011362006 -0.030112483 0.037645542 -0.0071921988 -515.59027 0 Loop time of 0.153395 on 1 procs for 83 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 = -515.590271693 -515.590271739 -515.590271739 Force two-norm initial, final = 0.00108257 3.9127e-05 Force max component initial, final = 0.000390847 2.97422e-05 Final line search alpha, max atom move = 1 2.97422e-05 Iterations, force evaluations = 83 166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13732 | 0.13732 | 0.13732 | 0.0 | 89.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0037248 | 0.0037248 | 0.0037248 | 0.0 | 2.43 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.07 Other | | 0.01221 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27992 ave 27992 max 27992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27992 Ave neighs/atom = 241.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7230 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7230 -515.59026 -515.59026 0.13294082 -0.0091815385 0.19287104 0.21513295 -515.59026 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27992 ave 27992 max 27992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27992 Ave neighs/atom = 241.31 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 : 7230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7230 -515.59026 -515.59026 0.13294082 -0.0091815385 0.19287104 0.21513295 -515.59026 0 7300 -515.59026 -515.59026 0.00092781901 0.0037508455 0.0061009228 -0.0070683112 -515.59026 0 7400 -515.59026 -515.59026 0.00012201335 2.132336e-05 0.00024575955 9.8957134e-05 -515.59026 0 7500 -515.59026 -515.59026 2.3797096e-08 -3.6423564e-07 -3.88279e-07 8.2390593e-07 -515.59026 0 7598 -515.59026 -515.59026 5.8948039e-09 1.1545828e-08 2.5621825e-08 -1.9483241e-08 -515.59026 0 Loop time of 0.609088 on 1 procs for 368 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.590259185 -515.590259231 -515.590259231 Force two-norm initial, final = 0.00102272 2.98621e-11 Force max component initial, final = 0.000371614 2.02428e-11 Final line search alpha, max atom move = 1 2.02428e-11 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54834 | 0.54834 | 0.54834 | 0.0 | 90.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014944 | 0.014944 | 0.014944 | 0.0 | 2.45 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.01 Modify | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.07 Other | | 0.04532 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27992 ave 27992 max 27992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27992 Ave neighs/atom = 241.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7598 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7598 -515.59028 -515.59028 0.023078801 0.051278585 -0.036893297 0.054851115 -515.59028 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27992 ave 27992 max 27992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27992 Ave neighs/atom = 241.31 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 : 7598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7598 -515.59028 -515.59028 0.023078801 0.051278585 -0.036893297 0.054851115 -515.59028 0 7600 -515.59028 -515.59028 1.5096339 0.037254917 4.628645 -0.13699817 -515.59028 0 7700 -515.59028 -515.59028 0.005195273 0.012457539 0.0073972728 -0.0042689931 -515.59028 0 7795 -515.59028 -515.59028 -0.028885283 -0.035242017 -0.050254983 -0.0011588492 -515.59028 0 Loop time of 0.334666 on 1 procs for 197 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 = -515.59027755 -515.590277595 -515.590277595 Force two-norm initial, final = 0.000998398 4.87829e-05 Force max component initial, final = 0.000361778 3.97044e-05 Final line search alpha, max atom move = 1 3.97044e-05 Iterations, force evaluations = 197 394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3011 | 0.3011 | 0.3011 | 0.0 | 89.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0083406 | 0.0083406 | 0.0083406 | 0.0 | 2.49 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.07 Other | | 0.02494 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27992 ave 27992 max 27992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27992 Ave neighs/atom = 241.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7795 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7795 -515.59026 -515.59026 -0.02668744 -0.064461162 -0.0078705664 -0.0077305924 -515.59026 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: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27992 ave 27992 max 27992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27992 Ave neighs/atom = 241.31 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 : 7795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7795 -515.59026 -515.59026 -0.02668744 -0.064461162 -0.0078705664 -0.0077305924 -515.59026 0 7800 -515.59026 -515.59026 0.29149866 -0.83296043 0.79020443 0.91725197 -515.59026 0 7845 -515.59026 -515.59026 -0.0016483189 -0.0015594429 0.0013714015 -0.0047569152 -515.59026 0 Loop time of 0.0849431 on 1 procs for 50 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 = -515.590264542 -515.590264554 -515.590264554 Force two-norm initial, final = 0.000499678 5.43222e-06 Force max component initial, final = 0.000183106 3.75825e-06 Final line search alpha, max atom move = 1 3.75825e-06 Iterations, force evaluations = 50 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076648 | 0.076648 | 0.076648 | 0.0 | 90.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002002 | 0.002002 | 0.002002 | 0.0 | 2.36 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.05 Modify | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.07 Other | | 0.006197 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27992 ave 27992 max 27992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27992 Ave neighs/atom = 241.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7845 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7845 -515.59026 -515.59026 -0.027445228 -0.024038662 -0.0043109955 -0.053986025 -515.59026 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: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27992 ave 27992 max 27992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27992 Ave neighs/atom = 241.31 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 : 7845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7845 -515.59026 -515.59026 -0.027445228 -0.024038662 -0.0043109955 -0.053986025 -515.59026 0 7900 -515.59026 -515.59026 0.0017386383 0.0062536558 -0.011277386 0.010239645 -515.59026 0 8000 -515.59026 -515.59026 -0.0012470223 -0.0013453232 -9.1961433e-05 -0.0023037822 -515.59026 0 8100 -515.59026 -515.59026 5.8554533e-06 1.8620447e-05 -1.621231e-06 5.6714346e-07 -515.59026 0 8153 -515.59026 -515.59026 5.1748211e-07 8.1639406e-07 4.010181e-07 3.3503418e-07 -515.59026 0 Loop time of 0.551775 on 1 procs for 308 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 = -515.590259219 -515.590259231 -515.590259231 Force two-norm initial, final = 0.000500354 7.69779e-10 Force max component initial, final = 0.000178615 6.45e-10 Final line search alpha, max atom move = 1 6.45e-10 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49604 | 0.49604 | 0.49604 | 0.0 | 89.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01309 | 0.01309 | 0.01309 | 0.0 | 2.37 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.07 Other | | 0.04218 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27992 ave 27992 max 27992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27992 Ave neighs/atom = 241.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8153 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8153 -515.59026 -515.59026 -0.052993186 -0.014551791 -0.053671824 -0.090755944 -515.59026 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: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27992 ave 27992 max 27992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27992 Ave neighs/atom = 241.31 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 : 8153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8153 -515.59026 -515.59026 -0.052993186 -0.014551791 -0.053671824 -0.090755944 -515.59026 0 8200 -515.59026 -515.59026 0.0010715106 -0.011035165 0.0090868958 0.0051628009 -515.59026 0 8300 -515.59026 -515.59026 7.4350645e-05 0.00013252903 3.8587451e-05 5.1935452e-05 -515.59026 0 8387 -515.59026 -515.59026 -5.4826337e-07 -1.083684e-06 -4.6260729e-06 4.0649668e-06 -515.59026 0 Loop time of 0.424934 on 1 procs for 234 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 = -515.590261614 -515.590261626 -515.590261626 Force two-norm initial, final = 0.000505279 5.27616e-09 Force max component initial, final = 0.000183329 3.65487e-09 Final line search alpha, max atom move = 1 3.65487e-09 Iterations, force evaluations = 234 468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38158 | 0.38158 | 0.38158 | 0.0 | 89.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010126 | 0.010126 | 0.010126 | 0.0 | 2.38 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.01 Modify | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.07 Other | | 0.03289 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27992 ave 27992 max 27992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27992 Ave neighs/atom = 241.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8387 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8387 -515.59026 -515.59026 0.030050216 0.0065456966 0.032830313 0.050774638 -515.59026 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27992 ave 27992 max 27992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27992 Ave neighs/atom = 241.31 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 : 8387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8387 -515.59026 -515.59026 0.030050216 0.0065456966 0.032830313 0.050774638 -515.59026 0 8400 -515.59026 -515.59026 0.045210696 0.039440489 0.08470895 0.01148265 -515.59026 0 8500 -515.59026 -515.59026 2.5604986e-06 -2.1833002e-05 2.5579727e-05 3.9347705e-06 -515.59026 0 8600 -515.59026 -515.59026 6.1026468e-08 9.9534312e-08 2.5076207e-08 5.8468884e-08 -515.59026 0 8700 -515.59026 -515.59026 -1.8785383e-09 1.1232095e-08 -1.166321e-08 -5.2045004e-09 -515.59026 0 8704 -515.59026 -515.59026 -1.060842e-08 -2.2543174e-08 -3.7070228e-10 -8.9113824e-09 -515.59026 0 Loop time of 0.569185 on 1 procs for 317 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 = -515.590259461 -515.590259463 -515.590259463 Force two-norm initial, final = 0.000253762 1.93197e-11 Force max component initial, final = 9.2293e-05 1.78104e-11 Final line search alpha, max atom move = 1 1.78104e-11 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51091 | 0.51091 | 0.51091 | 0.0 | 89.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0137 | 0.0137 | 0.0137 | 0.0 | 2.41 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.06 Other | | 0.04411 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27992 ave 27992 max 27992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27992 Ave neighs/atom = 241.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8704 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8704 -515.59026 -515.59026 0.022810425 0.0079015857 0.02079009 0.0397396 -515.59026 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27992 ave 27992 max 27992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27992 Ave neighs/atom = 241.31 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 : 8704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8704 -515.59026 -515.59026 0.022810425 0.0079015857 0.02079009 0.0397396 -515.59026 0 8800 -515.59026 -515.59026 -1.9878503e-06 -1.7815716e-05 2.3207671e-05 -1.1355506e-05 -515.59026 0 8900 -515.59026 -515.59026 1.9090942e-06 2.1994906e-06 1.8375245e-06 1.6902676e-06 -515.59026 0 8944 -515.59026 -515.59026 -5.8735698e-08 -4.8684208e-08 -7.7470396e-08 -5.0052489e-08 -515.59026 0 Loop time of 0.410944 on 1 procs for 240 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 = -515.590259228 -515.590259231 -515.590259231 Force two-norm initial, final = 0.000251657 8.52791e-11 Force max component initial, final = 9.10288e-05 6.12062e-11 Final line search alpha, max atom move = 1 6.12062e-11 Iterations, force evaluations = 240 480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3701 | 0.3701 | 0.3701 | 0.0 | 90.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096455 | 0.0096455 | 0.0096455 | 0.0 | 2.35 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.07 Other | | 0.03088 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27992 ave 27992 max 27992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27992 Ave neighs/atom = 241.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8944 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8944 -515.59026 -515.59026 0.016150654 0.010064219 0.0088174 0.029570345 -515.59026 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27992 ave 27992 max 27992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27992 Ave neighs/atom = 241.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8944 -515.59026 -515.59026 0.016150654 0.010064219 0.0088174 0.029570345 -515.59026 0 9000 -515.59026 -515.59026 0.0025307459 0.0016098884 0.0034520202 0.0025303291 -515.59026 0 9100 -515.59026 -515.59026 0.00039814419 0.00014987593 0.0004506753 0.00059388133 -515.59026 0 9200 -515.59026 -515.59026 1.9377274e-07 1.6306917e-07 3.1688669e-07 1.0136237e-07 -515.59026 0 9273 -515.59026 -515.59026 -4.7827329e-09 -2.7072976e-08 -4.7891625e-09 1.7513939e-08 -515.59026 0 Loop time of 0.58527 on 1 procs for 329 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 = -515.590260925 -515.590260927 -515.590260927 Force two-norm initial, final = 0.000250351 2.77454e-11 Force max component initial, final = 8.98404e-05 2.13893e-11 Final line search alpha, max atom move = 1 2.13893e-11 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52403 | 0.52403 | 0.52403 | 0.0 | 89.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013716 | 0.013716 | 0.013716 | 0.0 | 2.34 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.07 Other | | 0.04704 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27992 ave 27992 max 27992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27992 Ave neighs/atom = 241.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9273 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9273 -515.59026 -515.59026 -0.0072798275 -0.00535159 -0.0029093084 -0.013578584 -515.59026 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: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27992 ave 27992 max 27992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27992 Ave neighs/atom = 241.31 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 : 9273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9273 -515.59026 -515.59026 -0.0072798275 -0.00535159 -0.0029093084 -0.013578584 -515.59026 0 9300 -515.59026 -515.59026 0.006489772 0.020551061 -0.0040929493 0.0030112046 -515.59026 0 9387 -515.59026 -515.59026 -7.7779398e-06 -1.6063914e-06 3.9397831e-06 -2.5667211e-05 -515.59026 0 Loop time of 0.207966 on 1 procs for 114 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 = -515.590259837 -515.590259838 -515.590259838 Force two-norm initial, final = 0.000125069 2.867e-08 Force max component initial, final = 4.47739e-05 2.02786e-08 Final line search alpha, max atom move = 1 2.02786e-08 Iterations, force evaluations = 114 228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18649 | 0.18649 | 0.18649 | 0.0 | 89.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00493 | 0.00493 | 0.00493 | 0.0 | 2.37 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.02 Modify | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.07 Other | | 0.01635 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27992 ave 27992 max 27992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27992 Ave neighs/atom = 241.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9387 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9387 -515.59026 -515.59026 -0.0089123178 -0.0047399019 -0.0059162264 -0.016080825 -515.59026 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27992 ave 27992 max 27992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27992 Ave neighs/atom = 241.31 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 : 9387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9387 -515.59026 -515.59026 -0.0089123178 -0.0047399019 -0.0059162264 -0.016080825 -515.59026 0 9400 -515.59026 -515.59026 0.014130829 0.020370371 0.022515821 -0.00049370638 -515.59026 0 9500 -515.59026 -515.59026 2.8277099e-06 4.5342558e-05 5.8204222e-05 -9.5063651e-05 -515.59026 0 9600 -515.59026 -515.59026 -5.5163594e-09 -3.7562653e-08 1.0404164e-07 -8.3028062e-08 -515.59026 0 9616 -515.59026 -515.59026 -1.3928989e-08 1.1085761e-09 -1.7140781e-08 -2.5754761e-08 -515.59026 0 Loop time of 0.389981 on 1 procs for 229 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 = -515.59025923 -515.590259231 -515.590259231 Force two-norm initial, final = 0.000125311 2.79679e-11 Force max component initial, final = 4.50669e-05 2.03478e-11 Final line search alpha, max atom move = 1 2.03478e-11 Iterations, force evaluations = 229 458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35075 | 0.35075 | 0.35075 | 0.0 | 89.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091238 | 0.0091238 | 0.0091238 | 0.0 | 2.34 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.08 Other | | 0.02974 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27992 ave 27992 max 27992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27992 Ave neighs/atom = 241.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9616 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9616 -515.59026 -515.59026 -0.010561799 -0.0041867054 -0.0089128577 -0.018585833 -515.59026 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: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27992 ave 27992 max 27992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27992 Ave neighs/atom = 241.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9616 -515.59026 -515.59026 -0.010561799 -0.0041867054 -0.0089128577 -0.018585833 -515.59026 0 9700 -515.59026 -515.59026 -2.6470375e-05 0.0013981395 -0.00018129422 -0.0012962564 -515.59026 0 9793 -515.59026 -515.59026 2.2369347e-07 -1.7472846e-06 1.8396383e-06 5.7872681e-07 -515.59026 0 Loop time of 0.296492 on 1 procs for 177 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 = -515.590259105 -515.590259106 -515.590259106 Force two-norm initial, final = 0.000125636 2.10463e-09 Force max component initial, final = 4.53658e-05 1.45342e-09 Final line search alpha, max atom move = 1 1.45342e-09 Iterations, force evaluations = 177 354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26734 | 0.26734 | 0.26734 | 0.0 | 90.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0071452 | 0.0071452 | 0.0071452 | 0.0 | 2.41 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.01 Modify | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.07 Other | | 0.02177 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27992 ave 27992 max 27992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27992 Ave neighs/atom = 241.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9793 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9793 -515.59026 -515.59026 -0.012282327 -0.0037426927 -0.011887111 -0.021217178 -515.59026 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: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27992 ave 27992 max 27992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27992 Ave neighs/atom = 241.31 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 : 9793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9793 -515.59026 -515.59026 -0.012282327 -0.0037426927 -0.011887111 -0.021217178 -515.59026 0 9800 -515.59026 -515.59026 0.001439124 -0.017612895 -0.0032070935 0.02513736 -515.59026 0 9834 -515.59026 -515.59026 -0.00062067848 -0.0014828234 -0.00088457884 0.00050536676 -515.59026 0 Loop time of 0.066421 on 1 procs for 41 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.590259463 -515.590259463 -515.590259463 Force two-norm initial, final = 0.00012605 1.83949e-06 Force max component initial, final = 4.56648e-05 1.17152e-06 Final line search alpha, max atom move = 1 1.17152e-06 Iterations, force evaluations = 41 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.059891 | 0.059891 | 0.059891 | 0.0 | 90.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016239 | 0.0016239 | 0.0016239 | 0.0 | 2.44 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.04 Modify | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.07 Other | | 0.004834 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27992 ave 27992 max 27992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27992 Ave neighs/atom = 241.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9834 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9834 -515.59026 -515.59026 0.0057435372 0.00034418321 0.0054338735 0.011452555 -515.59026 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27992 ave 27992 max 27992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27992 Ave neighs/atom = 241.31 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 : 9834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9834 -515.59026 -515.59026 0.0057435372 0.00034418321 0.0054338735 0.011452555 -515.59026 0 9900 -515.59026 -515.59026 -1.9675928e-06 -1.7769817e-05 1.424677e-05 -2.379732e-06 -515.59026 0 10000 -515.59026 -515.59026 1.0260521e-07 6.3610498e-07 4.8496004e-07 -8.132494e-07 -515.59026 0 10045 -515.59026 -515.59026 5.6643803e-09 1.0742202e-08 2.8460147e-09 3.4049239e-09 -515.59026 0 Loop time of 0.368382 on 1 procs for 211 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 = -515.590259224 -515.590259224 -515.590259224 Force two-norm initial, final = 6.29783e-05 1.32642e-11 Force max component initial, final = 2.28028e-05 8.48698e-12 Final line search alpha, max atom move = 1 8.48698e-12 Iterations, force evaluations = 211 422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33145 | 0.33145 | 0.33145 | 0.0 | 89.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0088332 | 0.0088332 | 0.0088332 | 0.0 | 2.40 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.01 Modify | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.07 Other | | 0.02781 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27992 ave 27992 max 27992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27992 Ave neighs/atom = 241.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10045 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10045 -515.59026 -515.59026 0.0059104463 0.0019081874 0.0055675494 0.010255602 -515.59026 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27992 ave 27992 max 27992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27992 Ave neighs/atom = 241.31 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 : 10045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10045 -515.59026 -515.59026 0.0059104463 0.0019081874 0.0055675494 0.010255602 -515.59026 0 10100 -515.59026 -515.59026 0.00015190589 -0.00091832965 0.0017588287 -0.00038478142 -515.59026 0 10119 -515.59026 -515.59026 1.4816725e-06 -9.3488616e-05 -4.8682224e-05 0.00014661586 -515.59026 0 Loop time of 0.116224 on 1 procs for 74 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -515.590259106 -515.590259106 -515.590259106 Force two-norm initial, final = 6.29651e-05 4.01321e-07 Force max component initial, final = 2.27928e-05 1.27464e-07 Final line search alpha, max atom move = 1 1.27464e-07 Iterations, force evaluations = 74 148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10501 | 0.10501 | 0.10501 | 0.0 | 90.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027025 | 0.0027025 | 0.0027025 | 0.0 | 2.33 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.02 Modify | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.08 Other | | 0.008397 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27992 ave 27992 max 27992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27992 Ave neighs/atom = 241.31 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10119 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.41 | 3.41 | 3.41 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10119 -515.59026 -515.59026 0.0054843213 0.0019287507 0.0047756455 0.0097485677 -515.59026 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: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27992 ave 27992 max 27992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27992 Ave neighs/atom = 241.31 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.535 | 4.535 | 4.535 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10119 -515.59026 -515.59026 0.0054843213 0.0019287507 0.0047756455 0.0097485677 -515.59026 0 10200 -515.59026 -515.59026 0.00042743275 0.00039848574 0.00052451669 0.00035929582 -515.59026 0 10300 -515.59026 -515.59026 -1.9753985e-08 -7.4063626e-08 5.7521296e-08 -4.2719626e-08 -515.59026 0 10347 -515.59026 -515.59026 -1.0457054e-08 -2.2564792e-08 -1.6527061e-08 7.7206917e-09 -515.59026 0 Loop time of 0.397424 on 1 procs for 228 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 = -515.590259108 -515.590259108 -515.590259108 Force two-norm initial, final = 6.29306e-05 2.61176e-11 Force max component initial, final = 2.27992e-05 1.78275e-11 Final line search alpha, max atom move = 1 1.78275e-11 Iterations, force evaluations = 228 456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35732 | 0.35732 | 0.35732 | 0.0 | 89.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094242 | 0.0094242 | 0.0094242 | 0.0 | 2.37 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.07 Other | | 0.03036 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5669 ave 5669 max 5669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27992 ave 27992 max 27992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27992 Ave neighs/atom = 241.31 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:19 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 ***********************************************************